System and method for improving performance of production equipment

Abstract

The invention relates to improving the performance of production equipment, in particular in the chemical industry. To this end, there is provided a method for determining reactor performance of a catalytic reactor or a reactor system, the method comprising the steps of: providing reactor data indicative of characteristics of the catalytic reactor or the reactor system; providing catalyst configuration data indicative of characteristics of at least one catalyst present in the catalytic reactor or the reactor system; providing a reactor model associated with the at least one catalyst, the reactor model configured for determining a catalytic reaction within the catalytic reactor or the reactor system based on the reactor data and the catalyst configuration data; determining the reactor performance using the reactor data, the catalyst configuration data, and the reactor model; and providing the determined reactor performance for the provided catalyst configuration.

Description

Technical Field

[0001] The present invention generally relates to improving the performance of production equipment, especially in the chemical industry. Specifically, the present invention relates to a method for determining the reactor performance of a catalytic reactor or reactor system, a method for determining the equipment performance of a production equipment using a catalytic reactor or reactor system, and a method for providing a target catalyst configuration for a catalytic reactor or reactor system. In addition, the present invention relates to a method for determining the target catalyst configuration of a production equipment. Furthermore, corresponding systems, computer programs, and computer-readable media for performing these methods are provided. Background Art

[0002] Fixed bed reactors or plug flow reactors are commonly used for synthesizing large-scale basic chemicals or intermediates, or for processing toxic or harmful substances. Reactors typically have a layered design and, in many cases, a multi-tubular design. The catalyst material can be provided in the form of particles, which can have different shapes and compositions. Since the catalyst ages during use, the catalyst needs to be replaced at certain time intervals. For this purpose, in a first step, the aged catalyst is removed from the bed and then sufficient volume is refilled. It is usually necessary to refill the catalyst after its service life to meet the performance requirements of the production equipment. The performance requirements are, for example, yield, capacity, conversion rate, bed temperature, and pressure drop. However, there are a variety of catalysts with different compositions, shapes, conversion rates, and yields, making the selection of the optimal catalyst or catalyst combination a laborious task that can lead to suboptimal results. A suboptimal catalyst selection may result in a reduction in equipment performance, leading to cumulative losses or increased emission levels over the entire service life of the catalyst.

[0003] There are different model methods for optimizing catalytic processes through simulation. CN101980230A discloses a process simulation optimization model for a catalytic cracking reaction system and its solution method. CN102034000B discloses a method for optimizing the process operation of the catalytic hydrogenation reaction of acetylene in an industrial plant. Summary of the Invention

[0004] The present invention is based on the object of providing a more reliable method for determining the reactor performance of a catalytic reactor or reactor system. Specifically, the present invention is based on the object of providing a more reliable method for improving the performance of the catalyst in a catalytic reactor or reactor system. According to another object of the present invention, a more reliable method for achieving enhanced equipment performance will be provided. In addition, the present invention is based on the object of providing an effective, sustainable, and reliable way to monitor and / or control the filling of reactors in a production equipment, especially filling a catalytic reactor or reactor system with a catalyst. Another object of the present invention is to provide a more reliable method for determining the target catalyst configuration of a catalytic reactor or reactor system.

[0005] According to the present invention, a method for determining the reactor performance of a catalytic reactor or a reactor system, in particular a computer-implemented method, is provided. The method comprises the following steps:

[0006] - providing reactor data indicative of the characteristics of a catalytic reactor or a reactor system, in particular a digital representation of the characteristics of a catalytic reactor or a reactor system,

[0007] - providing catalyst configuration data indicative of the characteristics of at least one catalyst present in the catalytic reactor or the reactor system, in particular a digital representation of the characteristics of at least one catalyst,

[0008] - providing a reactor model associated with at least one catalyst, the reactor model being configured to determine a catalytic reaction within the catalytic reactor or the reactor system based on the reactor data and the catalyst configuration data,

[0009] - determining the reactor performance using the reactor data, the catalyst configuration data and the reactor model,

[0010] and

[0011] - providing the determined reactor performance for the provided catalyst configuration.

[0012] The present invention includes the recognition that known methods typically focus on the optimization of equipment operation. Such methods are generally lacking in reliability for the operation of equipment using catalytic reactors because the role of the catalyst is not fully covered.

[0013] By using the method for determining the reactor performance of a catalytic reactor or a reactor system, the influence of at least one catalyst present in the catalytic reactor or the reactor system on the reactor performance can be determined. Thus, the performance of the catalyst present in the catalytic reactor or the reactor system can be improved. This is possible, for example, because based on the determined effects of at least one catalyst, the characteristics of the catalyst can be adjusted to improve the performance of the catalyst in the catalytic reaction. Therefore, the efficiency of a chemical reaction can be increased. The increase in the efficiency of a chemical reaction has several advantages, such as the optimized use of catalyst materials.

[0014] Specifically, the method places the operator of the production equipment in a situation where the effect of a catalyst composition comprising at least one catalyst on the reactor or equipment performance is determined. Thus, the reactor or equipment performance can be improved based on the determined effect of the catalyst composition. For example, based on the determined effect of the catalyst composition, the characteristics of the catalyst composition can be adjusted to improve the performance of the catalyst composition in the catalytic reaction. This can result in improved reactor or equipment performance. Therefore, the method can be implemented before operating the production equipment or while or after operating the production equipment. Ultimately, the method allows for the adjustment of the catalyst composition to be used or that has been used to improve the reactor performance and thereby improve the equipment performance.

[0015] A particular advantage of the method is that it takes into account the effect of the catalyst used in the reactor or reactor system, as the catalyst has a detrimental effect on the equipment performance. The catalyst deactivates over time and thus must be replaced at regular intervals, which can range from several months to several years, and the equipment needs to be shut down. Therefore, catalyst replacement is very critical for the current and future equipment performance. If the catalyst is not properly selected, the production equipment will most likely not operate effectively and the performance will degrade. This performance degradation can lead to high losses as unnecessary equipment shutdowns may be required or the equipment may operate at reduced performance during the catalyst service life. Therefore, it is advantageous to determine the effect of the catalyst composition and improve the performance of the catalyst.

[0016] Prior to and due to the various configurations of the catalytic reactor or reactor system and its catalyst, the operator typically has to determine a catalyst composition that protects the equipment performance and meets the yield and emission targets of the production equipment. However, such determined catalyst compositions generally do not provide optimized equipment performance. In addition, such determined catalyst compositions generally do not provide an optimized use of the catalyst material. With the proposed method for determining the reactor performance of a catalytic reactor or reactor system, it is now possible to more reliably monitor and / or control the filling of the reactor in the production equipment and thereby improve the performance of the catalyst. In addition, the performance of the production equipment can also be improved.

[0017] Using the present invention, particularly the proposed method for determining the reactor performance of a catalytic reactor or a reactor system, the performance of the catalyst can be improved. This is possible because the influence of at least one catalyst present in the catalytic reactor or the reactor system on the reactor performance can be determined. Based on the determined influence of at least one catalyst present in the catalytic reactor or the reactor system on the reactor performance, the characteristics of the catalyst, such as the catalyst composition, can be adjusted. Thereby, the performance of the catalyst can be improved. In particular, with the improvement of the catalyst performance, the performance of the catalytic reactor or the reactor system can also be improved. In addition, with the improvement of the catalyst performance, the equipment performance of the production equipment using the catalytic reactor or the reactor system can also be improved.

[0018] The present invention, particularly the proposed method for determining the reactor performance of a catalytic reactor or a reactor system, can improve the efficiency of chemical reactions carried out in a catalytic reactor or a reactor system, such as in a production facility. In particular, such chemical reactions can typically be carried out on a tonnage scale. Since the efficiency of the chemical reactions in the catalytic reactor or the reactor system can be improved, the present invention, particularly the proposed method for determining the reactor performance of a catalytic reactor or a reactor system, may require a relatively small amount of catalyst material. More efficient use of the catalyst in the chemical reactions carried out in the catalytic reactor or the reactor system can also enable more efficient production. Generally, more efficient production also reduces the amount of energy required and is thus beneficial to the environment.

[0019] In addition, because the use of the present invention, particularly the proposed method for determining the reactor performance of a catalytic reactor or a reactor system, can achieve an improvement in the efficiency of chemical reactions carried out in the catalytic reactor or the reactor system, resources for determining the performance of the catalyst according to the present disclosure can be saved. That is, using the present invention, particularly the proposed method for determining the reactor performance of a catalytic reactor or a reactor system, the effect of the catalyst can be determined in advance or during operation, and the characteristics of the catalyst can be adjusted to ensure that the use and performance of the catalyst are improved. Since chemical reactions are typically carried out on a tonnage scale, significant savings in resources can be achieved using the present invention.

[0020] A particular advantage of the present invention, and in particular of the proposed method for determining the reactor performance of a catalytic reactor or reactor system, is that it is not limited to certain catalytic systems, but can be widely applied to any chemical reaction that can be specified by reactor data indicating the characteristics of the catalytic reactor or reactor system, catalyst configuration data indicating the characteristics of at least one catalyst present in the catalytic reactor or reactor system, and a reactor model configured to determine the catalytic reaction within the catalytic reactor or reactor system based on the reactor data and the catalyst configuration data. Some of the catalytic systems described below are non-limiting examples intended to illustrate possible application cases of the present invention.

[0021] Possible catalytic reactions within the digital representation of a catalytic reactor or reactor system that can be determined based on reactor data and catalyst configuration data when implementing the method for determining the reactor performance of a catalytic reactor or reactor system can be, but are not limited to, styrene catalysis and hydroformylation using trisodium 3,3',3''-phosphanetriyltris(benzenesulfonate) (TPPTS), etc. It is considered that the mentioned catalytic reactions are merely exemplary, and when implementing the method for determining the reactor performance of a catalytic reactor or reactor system, many additional catalytic reactions can be determined. For example, another non-limiting example of a catalytic reaction can involve Lindlar catalysts, such as in the reaction of hydrogenating alkynes to alkenes.

[0022] Taking the non-limiting example of the hydroformylation of TPPTS as an example, in the method for determining the reactor performance of a catalytic reactor or reactor system, the reactor data can indicate the reactor type and can represent a digital representation of a plug flow reactor having one or more reactor beds. In addition, the reactor data can represent a digital representation of the bed volume of one or more beds, etc. The catalyst configuration data can represent a digital representation of the characteristics of at least one catalyst. For example, in the hydroformylation of TPPTS, a rhodium or cobalt catalyst can be used, such as a rhodium or cobalt complex in a non-aqueous solution. The reactor model can be configured to determine the catalytic reaction within the digital representation of the catalytic reactor or reactor system based on the reactor data and the catalyst configuration data, such as - in the case of the hydroformylation of TPPTS - a two-phase homogeneous catalytic reaction such as the Ruhrchemie / Rhonene-Poulenc process, etc.

[0023] Taking the non - limiting example of the styrene - catalyzed reaction, the reactor data can represent a digital representation of a plug - flow reactor or a dehydrogenation reactor, etc. The reactor data can also represent a digital representation of the number of beds and their volumes, etc. The catalyst configuration data can represent a digital representation of the characteristics of an aluminum chloride catalyst or a zeolite catalyst, such as those often used in the production of styrene from ethylbenzene or (in the case of zeolite catalysts) additionally in the production of styrene from toluene and methanol. In the case where styrene will be produced or has been produced by the dehydrogenation of ethylbenzene, the catalyst configuration data can represent a digital representation of the characteristics of an iron(III) oxide catalyst. Correspondingly, a reactor model configured to determine a catalytic reaction within a digital representation of a catalytic reactor or reactor system based on the reactor data and the catalyst configuration data can determine a catalytic reaction for producing styrene, such as the production from ethylbenzene, the dehydrogenation of ethylbenzene, etc. For example, the Friedel - Crafts reaction between ethylbenzene, benzene, and ethane can be determined based on the digital representation of a plug - flow reactor provided by the reactor data and the digital representation of aluminum chloride or zeolite as the catalyst provided by the catalyst configuration data.

[0024] Taking the non - limiting example of the reaction of hydrogenating alkynes to alkenes using a Lindlar catalyst, a method for determining the reactor performance of a catalytic reactor or reactor system can include reactor data, which can represent a digital representation of a tubular plug - flow reactor. The catalyst configuration data can represent a digital representation of the characteristics of a Lindlar catalyst, such as a Lindlar catalyst composed of palladium deposited on calcium carbonate or barium sulfate, which can be poisoned in the form of lead or sulfur. The reactor model used in the method for determining the reactor performance of a catalytic reactor or reactor system can represent a digital representation of the three components typically involved in hydrogenation, namely a digital representation of an unsaturated substrate such as alkenes, alkynes, esters, etc., a digital representation of hydrogen such as H 2 of and a digital representation of the Lindlar catalyst provided by the catalyst configuration data. To determine a chemical reaction using the reactor model, the digital representation of the tubular plug - flow reactor provided by the reactor data can also be considered. The reactor model can also indicate the temperature and pressure used during the catalytic reaction. In the reaction of hydrogenating alkynes to alkenes, catalysts such as platinum, palladium, rhodium, or ruthenium are typically used. For example, the reactor model can be used to determine a catalytic reaction involving the digital representation of a Lindlar catalyst, which can be used in the process of converting phenylacetylene to styrene.

[0025] The above examples are only to be understood as illustrative and do not limit the scope of application of the present invention to these specifically mentioned and non-limiting examples. In fact, generally speaking, the present invention, particularly the method for determining the reactor performance of a catalytic reactor or reactor system, can be used in catalytic systems. This is because generally speaking, the present invention, particularly the method for determining the reactor performance of a catalytic reactor or reactor system, requires inputs common to catalytic systems, namely reactor data indicating the characteristics of the catalytic reactor or reactor system, catalyst configuration data indicating the characteristics of at least one catalyst present in the catalytic reactor or reactor system, and a reactor model configured to determine the catalytic reaction within the catalytic reactor or reactor system based on the reactor data and the catalyst configuration data. Further non-limiting examples of chemical reactions that can be determined using the reactor model based on the reactor data and the catalyst configuration data can be the production of ethylene oxide from ethane using a silver catalyst; the halogenation of benzene using aluminum chloride or aluminum bromide or iron as a catalyst; the reaction with chlorine in the presence of aluminum chloride or iron; the reaction with bromine gas in the presence of aluminum bromide or iron; the Friedel-Crafts alkylation of benzene in the presence of aluminum chloride as a catalyst; for example, the Friedel-Crafts acylation of benzene using a mixture of acetyl chloride, CH 3 a mixture of COCl and aluminum chloride as a catalyst; or the Haber process for synthesizing ammonia from nitrogen using a mixture of iron-potassium-calcium-aluminum-oxide as a catalyst, to name just a few.

[0026] Furthermore, according to the present invention, a method for determining the equipment performance of a production facility using a catalytic reactor or reactor system, particularly a computer-implemented method, is proposed. The method comprises the following steps:

[0027] - providing an equipment model that includes reactor data indicating the characteristics of the catalytic reactor or reactor system, particularly a digital representation of the characteristics of the catalytic reactor or reactor system, and catalyst configuration data indicating the characteristics of at least one catalyst present in the catalytic reactor or reactor system, particularly a digital representation of the characteristics of at least one catalyst present in the catalytic reactor or reactor system;

[0028] - providing the reactor performance of the catalytic reactor or reactor system based on the reactor data and the catalyst configuration data by performing the above-proposed method for determining the reactor performance of a catalytic reactor or reactor system,

[0029] - determining the equipment performance of the production facility based on the reactor performance and the equipment model, and

[0030] - providing the equipment performance of the production facility.

[0031] Based on the reactor performance determined by the method for determining the reactor performance of a catalytic reactor or reactor system proposed above, when further using the equipment model of the production equipment, the equipment performance of the production equipment can be obtained. Therefore, it can be determined how the reactor performance is converted into the performance of the production equipment represented by the equipment model. Thereby, the characteristics of at least one catalyst present in the catalytic reactor or reactor system can be adjusted, and thereby the reactor performance can be adjusted to further improve the performance of the production equipment.

[0032] Furthermore, according to the present invention, a method for providing a target catalyst configuration for a catalytic reactor or reactor system, in particular a computer-implemented method, is proposed. The method comprises the following steps:

[0033] - Providing one or more target performances of the catalytic reactor or reactor system, in particular a digital representation of the one or more target performances, the one or more target performances indicating the desired performance results when using the catalytic reactor or reactor system and at least one catalyst is present in the catalytic reactor or reactor system,

[0034] - Determining the reactor performance of the catalytic reactor or reactor system by performing the method for determining the reactor performance of a catalytic reactor or reactor system proposed above,

[0035] - Determining a target catalyst configuration, in particular a digital representation of the target catalyst configuration, based on the determined reactor performance and the provided target performances, and

[0036] - Providing the determined target catalyst configuration.

[0037] Using this method, the catalyst configuration can thus be adjusted to obtain a target catalyst configuration that can achieve the target performance of the reactor or reactor system. By providing a target catalyst configuration associated with the target performance of the catalytic reactor or reactor system, the performance of the production equipment including the reactor or reactor system can be further improved, for example, by implementing the method for determining the equipment performance of the production equipment using the catalytic reactor or reactor system proposed above. Therefore, the operator can be made aware of what the target catalyst configuration is to provide improved performance of the production equipment. Advantageously, the target catalyst configuration can be obtained before operating the production equipment, so that the production equipment can operate immediately with improved performance.

[0038] In combination with the method for determining the reactor performance of a catalytic reactor or reactor system proposed above, the method for determining the equipment performance of the production equipment using the catalytic reactor or reactor system proposed above, and the method for providing the target catalyst configuration for a catalytic reactor or reactor system proposed above, various additional embodiments can be implemented, some of which are described in detail below.

[0039] Preferably, in the method proposed above, determining the reactor performance includes providing reactor data and catalyst configuration data to a reactor model. Based on the provided reactor data and catalyst configuration data, the reactor model can then determine the catalytic reaction within the catalytic reactor or reactor system. Based on the reactor model, reactor data, and catalyst configuration data, the reactor performance can be determined.

[0040] Preferably, in the method proposed above, providing the reactor model includes generating a reactor model based on the kinetic parameters of different catalyst types of at least one catalyst. The kinetic parameters may be related to the reaction kinetics of the reactor model. The kinetic parameters can depend on the catalyst type, in particular the catalyst shape and / or catalyst composition. The reactor model can be associated with the kinetic characteristics of the reactor. In particular, a reactor model for determining the catalyst configuration can be generated based on the provided kinetic parameters. Additionally or alternatively, the reactor model can be associated with the static characteristics of the reactor or reactor system.

[0041] The reactor model can include reaction characteristics such as reaction rate and thermodynamic characteristics. The reactor model can include mass balance, energy balance, and momentum balance. The reactor model can specify the variation of state variables along the axial (length) direction of the reactor or reactor components of the reactor. In addition to or alternatively to the variation along the axial (length) direction, variations in the radial direction of the reactor or reactor components of the reactor are also considered.

[0042] Preferably, in the method proposed above, the characteristics of at least one catalyst include one or more catalyst types and / or the catalyst volume associated with each catalyst type.

[0043] Preferably, in the method proposed above, providing the reactor model includes selecting kinetic parameters based on the catalyst type of at least one catalyst. The selection of the kinetic parameters can include a) the selection of kinetic parameters associated with the catalyst type and the parameterization of the reactor model based on the selected kinetic parameters, or b) the selection of a reactor model parameterized based on the kinetic parameters associated with the catalyst type.

[0044] Preferably, the kinetic parameters are related to experimental data of different catalyst types and / or reaction conditions, in particular experimental data of different catalyst compositions or catalyst volumes. The reaction conditions may include, but are not limited to, reactor geometry, fixed bed encapsulation (void fraction), and the conditions under which the chemical reaction can take place. The kinetic parameters can be determined experimentally from historical measurement data or from historical equipment operation data for each catalyst type. The kinetic parameters or the parameterized reactor model can be associated with metadata representing catalyst types such as catalyst composition, catalyst volume, and / or catalyst shape. Using different reactor models for each catalyst type, the reactor performance can be determined for more than one catalyst type or a combination of catalyst types. It is possible to determine a stacked configuration of using more than one catalyst type in one or a single reactor component or using more than one catalyst type in several reactor components. This flexibility allows for a more reliable catalyst configuration and improves the overall performance of the reactor.

[0045] Preferably, in the method proposed above, the characteristics of the catalytic reactor or reactor system include one or more reactor components that can be filled with a catalyst of at least one catalyst, and / or the characteristics of at least one catalyst include the catalyst type and the volume of each reactor component to be filled with the catalyst of at least one catalyst.

[0046] Preferably, the reactor includes one or more reactor components. The reactor component can be a bed or a catalyst layer of the reactor. The catalyst configuration data can represent each reactor component to be filled with one or more catalyst compositions, the catalyst shape associated with the catalyst composition, and the catalyst volume associated with the catalyst composition. The catalyst configuration data can represent each reactor component to be filled with one catalyst composition. In this case, one or more shapes can be associated with the catalyst composition. In the case of more shapes, one volume can be associated with each shape. It is also possible that for each shape, several volumes are associated with the corresponding shape. The catalyst configuration can include each reactor component to be filled with more than one catalyst composition. In this case, one or more shapes can be associated with each catalyst composition. In the case of one shape, one volume can be associated with this shape and the composition. In the case of more shapes, one volume can be associated with each shape and the composition.

[0047] Preferably, in the method proposed above, an aging factor representing the catalyst deactivation of each reactor component is provided. Preferably, the performance of the reactor is determined by providing catalyst configuration data, reactor data, and the aging factor of each reactor component to the reactor model. This is particularly advantageous if only one or selected reactor components of the reactor are filled. The aging factor can represent the deactivation of the catalyst over time. Such an aging factor may be related to the catalyst type, its deactivation behavior, and / or the time the catalyst has been in use. The aging factor can be provided according to the catalyst type and / or according to the reactor component. In the case of a fixed bed reactor or a plug flow reactor, the reactor component can be a bed or a catalyst layer in the reactor.

[0048] In the method proposed above, the performance of the reactor can be determined by providing the catalyst volume, reactor data, and the aging factor to the reactor model. This input is advantageous if different catalysts with different aging degrees are present in the reactor, as the different aging degrees of the catalysts present in the reactor (e.g., in different beds) can be taken into account. This ability is crucial if the reactor is partially filled, i.e., only selected components of the reactor are to be filled while retaining the catalyst filling in the other components.

[0049] Preferably, in the method proposed above, determining the target catalyst configuration relative to the provided target performance includes an optimization process of determining the target catalyst configuration based on an objective function for achieving the target object. The objective function may be related to the target performance of the reactor or the production facility. The target object can be a stopping criterion related to the objective function, such as an extreme value, e.g., the minimum or maximum value of the objective function, a threshold related to the objective function, or a constraint value related to the objective function. The objective function may be related to one or more reactor performance parameters. The reactor performance may be related to one or more of the following reactor performance metrics: conversion rate, yield, operating conditions, selectivity of the reactor or at least one component of the reactor. The product performance parameters may be related to one or more of the following parameters: product output, product output composition, energy use, maintenance interval.

[0050] As part of the method proposed above, an objective function or objective performance can be determined for one or more catalyst types, and a catalyst type associated with the object of interest can be provided. The catalyst type can vary according to the catalyst composition or catalyst shape. Different catalyst types can be associated with or assigned to a reactor component (such as a bed or catalyst layer) of a reactor or reactor system. A first catalyst type can be associated with or assigned to a first reactor component of a reactor or reactor system, and a second catalyst type can be associated with or assigned to a second reactor component of a reactor or reactor system. In the method proposed above, more than one catalyst type can be associated with or assigned to the reactor component to be filled.

[0051] Additionally or alternatively, in the method proposed above, an objective function or objective performance can be determined for one or more catalyst compositions, and a catalyst composition associated with the object of interest can be provided. The catalyst composition can vary according to the composition components and / or the component ratio or amount. Different catalyst compositions can be associated with or assigned to a reactor component (such as a bed or catalyst layer) of a reactor. A first catalyst composition can be associated with or assigned to a first reactor component of a reactor, and a second catalyst composition can be associated with or assigned to a second reactor component of a reactor. More than one catalyst composition can be associated with or assigned to the reactor component to be filled.

[0052] Additionally or alternatively, in the method proposed above, an objective function or objective performance can be determined for one or more catalyst shapes, and a catalyst shape associated with the object of interest can be provided. For different catalyst compositions, the catalyst shape can vary. Different catalyst shapes can be associated with or assigned to a component (such as a bed or catalyst layer) of a reactor. A first catalyst shape can be associated with or assigned to a first reactor component of a reactor, and a second catalyst shape can be associated with or assigned to a second reactor component of a reactor. More than one catalyst shape can be associated with or assigned to the reactor component to be filled.

[0053] In the method proposed above, the objective function or objective performance can be determined through an optimization process that determines the corresponding performance for different catalyst types and catalyst volumes until the objective function reaches an objective object representing the target catalyst type and the associated target catalyst volume. The objective object can be determined based on local optimization methods, global optimization methods, metaheuristic optimization methods, or combinations of these methods, thereby providing at least one local, global, or statistical target catalyst type and the associated target catalyst volume. Additionally or alternatively, the objective object can be determined based on deterministic optimization methods, stochastic optimization methods, heuristic optimization methods, combinatorial optimization methods, single optimization methods, multi-objective optimization methods, hierarchical optimization methods, gradient-based optimization methods, gradient-free optimization methods, optimization methods based on quantum computing algorithms, or combinations of these methods, thereby providing at least one local, global, or statistical target catalyst type and the associated target catalyst volume. Preferably, the objective object can be determined based on mathematical optimization methods including but not limited to local methods, global methods, heuristic methods, and metaheuristic methods, or combinations of these methods. In this way, the operator receives different options to choose from the corresponding objectives to be met. The objective function can be based on the output of the reactor, the output composition of the reactor, the catalyst performance, or the profitability of the reactor.

[0054] Furthermore, according to the present invention, a method for determining the target catalyst configuration of a production device is proposed. The method comprises the following steps:

[0055] - Providing a device model that includes reactor data and catalyst configuration data of the characteristics of at least one catalyst present in the catalytic reactor or reactor system of the production device, and in a first option includes the following steps:

[0056] - Providing one or more target performances of the catalytic reactor or reactor system,

[0057] - Providing the target catalyst configuration of the catalytic reactor or reactor system determined as described herein for the catalytic reactor or reactor system, and

[0058] - Determining the device performance of the production device based on the target catalyst configuration and the device model, or, in a second option includes the following steps:

[0059] - Providing one or more target device performances;

[0060] - Providing the reactor performance determined by performing the method proposed above for determining the reactor performance of the catalytic reactor or reactor system for at least one catalyst present in the catalytic reactor or reactor system, and

[0061] - Determine a target catalyst configuration based on the reactor performance of a device model and one or more catalyst configurations, relative to the provided target device performance, and

[0062] - Provide the target catalyst configuration, and provide the device performance and / or reactor performance of the production equipment for the target catalyst configuration.

[0063] In addition, according to the present invention, a method for determining the operating conditions of a production equipment is proposed. The method includes the following steps:

[0064] - Provide a device model and target device performance;

[0065] - Provide a target catalyst configuration using the corresponding method as described herein;

[0066] - Determine the operating conditions of the equipment based on the catalyst configuration, device model, and target device performance, and

[0067] - Provide the operating conditions for monitoring or controlling the production equipment.

[0068]

[0069] In addition, according to the present invention, a computer component is proposed, which includes instructions for determining reactor performance, device performance, catalyst configuration, or operating conditions. When executed on one or more computing devices, these instructions perform the corresponding methods as described above.

[0070] The present invention also relates to the use of a target catalyst configuration produced by the method for providing a target catalyst configuration of a catalytic reactor or reactor system as proposed above for operating a plug flow reactor, for producing sulfuric acid, for monitoring a filling operation, or for operating a production equipment.

[0071] According to the present invention, a system for determining the reactor performance, device performance, catalyst configuration, or operating conditions of a catalytic reactor or reactor system of a production equipment is also proposed. The system includes the computer component as described above and one or more computing devices configured to execute the instructions included by the computer component.

[0072] Specifically, in order to implement the method for determining the reactor performance of a catalytic reactor or reactor system as proposed above, a system for determining the reactor performance of a catalytic reactor or reactor system can be adopted. The system includes:

[0073] - A reactor data providing unit, which is configured to provide reactor data indicating the characteristics of a catalytic reactor or reactor system,

[0074] ​- A catalyst configuration data providing unit configured to provide catalyst configuration data indicating the characteristics of at least one catalyst present in a catalytic reactor or a reactor system,

[0075] - A reactor model providing unit configured to provide a reactor model associated with at least one catalyst, the reactor model being configured to determine a catalytic reaction within the catalytic reactor or the reactor system based on reactor data and catalyst configuration data,

[0076] - A reactor performance determining unit configured to determine reactor performance using reactor data, catalyst configuration data, and the reactor model, and

[0077] - A reactor performance output unit configured to provide the determined reactor performance for the provided catalyst configuration.

[0078] To implement the method for determining the equipment performance of a production equipment using a catalytic reactor or a reactor system proposed above, a system for determining the equipment performance of a production equipment using a catalytic reactor or a reactor system can be employed. The system includes

[0079] - An equipment model providing unit configured to provide an equipment model that includes reactor data indicating the characteristics of the catalytic reactor or the reactor system and catalyst configuration data indicating the characteristics of at least one catalyst present in the catalytic reactor or the reactor system;

[0080] - A system for determining reactor performance, which is used to determine the reactor performance of the catalytic reactor or the reactor system as described above,

[0081] - An equipment performance determining unit configured to determine the equipment performance of the production equipment based on the reactor performance and the equipment model, and

[0082] - An equipment performance providing unit configured to provide the equipment performance of the production equipment.

[0083] To implement the method for providing a target catalyst configuration for a catalytic reactor or a reactor proposed above, a system for providing a target catalyst configuration for a catalytic reactor or a reactor system is proposed. The system includes:

[0084] - A reactor data providing unit configured to provide reactor data indicating the characteristics of the catalytic reactor or the reactor system,

[0085] - A catalyst configuration data providing unit configured to provide catalyst configuration data indicating the characteristics of at least one catalyst present in a catalytic reactor or a reactor system,

[0086] - A reactor model providing unit configured to provide a reactor model associated with at least one catalyst, the reactor model being configured to determine a catalytic reaction within the catalytic reactor or the reactor system based on reactor data and catalyst configuration data,

[0087] - A target performance providing unit configured to provide one or more target performances of the catalytic reactor or the reactor system, the one or more target performances indicating the desired performance results when using the catalytic reactor or the reactor system and at least one catalyst is present in the catalytic reactor or the reactor system,

[0088] - A catalyst configuration determining unit configured to determine a target catalyst configuration relative to the provided target performance based on reactor data, catalyst configuration data, and the reactor model, and

[0089] - A target catalyst configuration providing unit configured to provide the determined target catalyst configuration.

[0090] Furthermore, according to the present invention, a method for determining the performance of a production apparatus using a catalytic reactor or a reactor system is proposed. The method includes the following steps:

[0091] - Providing an equipment model based on the production equipment layout and the target performance of the production equipment,

[0092] - Determining the reactor performance for at least one catalyst used in the catalytic reactor according to the method for determining the reactor performance of the catalytic reactor or the reactor system proposed above,

[0093] - Determining the equipment performance of the production equipment based on the equipment model and the catalyst volume or catalyst type of at least one catalyst,

[0094] - Providing the catalyst configuration and the associated performance of the production equipment.

[0095] The present invention also relates to a device for determining the performance of a production apparatus using a catalytic reactor. The device can be used to implement the above method for determining the target performance of a production apparatus using a catalytic reactor or a reactor system, and includes:

[0096] A memory adapted to store runtime data for performance determination, and at least one processor adapted to store and execute processor-executable instructions, which, upon execution, enable the at least one processor to determine performance, including:

[0097] - providing a device model based on a production equipment layout and a target performance of the production equipment;

[0098] - determining the performance of at least one catalyst used in a catalytic reactor or a reactor system using a device for determining the performance of a reactor or a reactor system using a catalytic reactor as indicated above and executing the method as indicated above;

[0099] - determining the performance of the production equipment based on the device model and the catalyst volume or type, and

[0100] - providing a catalyst configuration and an associated performance of the production equipment.

[0101] In the above methods and equipment for determining the performance of a production equipment using a catalytic reactor or a reactor system, the target performance of the production equipment can be determined by an optimization process that determines the performance when a target function reaches a target object representing a target catalyst type and an associated target catalyst volume. For example, the target performance of the production equipment can be determined by an optimization process that determines the corresponding performance for different catalyst types and catalyst volumes until the target function reaches a target object representing, for example, a target catalyst type and an associated target catalyst volume. The target object can be determined based on local optimization methods, global optimization methods, metaheuristic methods, or a combination of these methods, thereby providing at least one local, global, or statistical target catalyst type and an associated target catalyst volume. In this way, the operator receives different options to select from the corresponding targets to be met.

[0102] The target function used may be related to the output of the production equipment, the product output composition, the catalyst performance, the operating parameters of the production equipment, or the profitability of the production equipment. The device model may be related to a process model of the production equipment that is an input to a process simulation. The process simulation can solve energy balance and mass balance equations based on chemical input parameters, unit operations, and operating conditions.

[0103] Interpretation of terms used herein:

[0104] Reactor data indicating the characteristics of a catalytic reactor or reactor system refers to a digital representation of the reactor or reactor system or the specifications of the reactor or reactor system. The reactor data may include data associated with the reactor type. In a preferred embodiment, the reactor type is a plug flow reactor. Such reactors include one or more reactor beds to be filled with catalyst. The reactor data may also include reactor geometry, the number of beds, the free bed area of one or more beds, the bed height of one or more beds, the bed volume of one or more beds, inlet gas specifications such as total gas flow or gas composition, temperature specifications such as the inlet temperature of the inlet stream entering the reactor or each bed, pressure specifications such as the inlet pressure of the inlet stream entering the reactor or each bed. Additionally, the reactor data may include data associated with the processing components of the reactor such as heat exchangers, absorption units or gas quenchers located inside or outside the reactor, e.g., after the bed or after the reactor outlet. More than one reactor data may be provided, and for different reactor data, the performance of the reactor or reactor system may be determined.

[0105] Catalyst configuration data indicating the characteristics of at least one catalyst may specify the configuration of the catalyst in the reactor or reactor system. The catalyst configuration data may be associated with one or more components of the reactor. The catalyst configuration data may at least represent the catalyst type and / or the catalyst volume. The catalyst configuration data may represent a one-dimensional or multi-dimensional data set that indicates the reactor type; the reactor components; the catalyst configuration including the catalyst composition, the catalyst shape and the catalyst volume for each reactor or reactor component. The catalyst configuration data may specify one or more catalyst types for each reactor or each reactor component such as each reactor bed. Alternatively or in addition, the catalyst configuration data may specify the volume of one or more catalysts for each reactor or each reactor component such as each reactor bed.

[0106] The catalyst type refers to a digital representation or specification of the catalyst used in the reactor or reactor system. The catalyst type may include the composition of the catalyst. The catalyst type may include the components of the composition and their respective amounts. The catalyst type may also include the shape of the catalyst extrudate.

[0107] The catalyst shape may include pellets, rings, star rings or quaternary rings that connect four rings into a cloverleaf shape. In the case of a fixed bed reactor or a plug flow reactor, the catalyst type may be associated with one or more catalyst types for each bed. Other shapes and compositions of the physical catalyst that may be associated with the catalyst configuration are described in particular in WO 2021 / 013682 A1.

[0108] The catalyst composition can be pre - determined or can refer to the individual components of the catalyst composition. Such a catalyst composition can be combined with different components of the catalyst material, such as non - catalytically active components or catalytically active components. For example, the catalyst composition can be combined with a catalytically active material. The catalytically active material can be a metal, a metal alloy, or metal oxide particles. Examples are silica, alumina, diatomaceous earth, titanium dioxide, zirconium dioxide, magnesium oxide, calcium oxide, hydrotalcite, spinel, perovskite, metal phosphates, metal silicates, zeolites, steatite, cordierite, carbides, boron nitride, metal - organic frameworks, and mixtures thereof.

[0109] The catalyst volume refers to the volume of the reactor filled with the catalyst. In the case of a fixed - bed reactor or a plug - flow reactor, the catalyst volume may be related to the volume to be filled with the catalyst for each bed, especially the volume to be filled with the catalyst type for each bed. If the catalyst volume of each bed is considered, the catalyst configuration can be determined at a finer - granularity level considering the catalyst type, and the impact of filling different beds with different catalyst volumes or types can be taken into account. Thus, the catalyst configuration for each bed provides a degree of freedom that allows for the optimization of the reactor performance. In addition, one bed can be filled with several catalyst types that differ in composition and / or shape. As an alternative to the catalyst volume, the catalyst mass can be used.

[0110] The performance of a reactor refers to an effective measure representing the reactor performance during the production process using the reactor. The performance can include the overall conversion of the reactor, the conversion of each bed in the case of a fixed - bed plug - flow reactor, the selectivity of the catalyst, the yield of the reactor, the amount of certain components in the outlet stream of the reactor, the pressure drop, the catalyst price, or the temperature gradient.

[0111] The performance of a device refers to an effective measure representing the device performance during the production process. The device performance can include the yield and emission targets of the production device, such as the amount per unit time or the mass of the emission target.

[0112] The target performance can be defined relative to a target object, such as a target conversion, a target yield, target operating conditions, or the target selectivity of a reactor or at least one component of the reactor.

[0113] The device model can be a digital representation of the device, for example, representing the layout of the device.

[0114] The reactor system can include two or more reactors. Two or more reactors can be connected in series with each other, for example.

[0115] It should be understood that any device in the devices described above, any system in the systems described above, any method in the methods described above, and any element in the computer program elements described above have similar and / or identical preferred embodiments, in particular the preferred embodiments defined in the dependent claims and the embodiments described above.

[0116] It should be understood that the preferred embodiments of the present disclosure may also be any combination of the dependent claims or the above-described embodiments with the corresponding independent claims.

[0117] With reference to the embodiments described below, these and other aspects of the present disclosure will become apparent and be elucidated. BRIEF DESCRIPTION OF THE DRAWINGS

[0118] Non-limiting and non-exhaustive examples of the present disclosure are described with reference to the following drawings. In the drawings, unless otherwise specified, the same reference numerals denote the same components in each drawing. These drawings are not necessarily drawn to scale.

[0119] Figure 1 : Shows an example of a fixed-bed reactor having different catalyst configurations in different reactor beds.

[0120] Figure 2 : Shows an example of a sulfuric acid production plant having a fixed-bed reactor.

[0121] Figure 3 : Shows a block diagram of an exemplary environment having a computing device and a production plant.

[0122] Figure 4 : Shows a flowchart of an exemplary method for determining the reactor performance of a catalyst configuration.

[0123] Figure 5 : Shows an example of an input interface for determining the reactor performance.

[0124] Figure 6 、 Figure 7 、Figure 8: Shows the results from a method for determining the reactor performance.

[0125] Figure 9 : Shows a flowchart of an exemplary method for determining the equipment performance of a catalyst configuration.

[0126] Figure 10 : Shows a flowchart of an exemplary method for optimizing a catalyst configuration.

[0127] Figure 11 : Shows a flowchart of another exemplary method for optimizing a catalyst configuration.

[0128] Figure 12 : A flowchart showing an exemplary method for monitoring and controlling a filling operation.

[0129] Figure 13 : A flowchart showing another exemplary method for monitoring and controlling the operation of production equipment. Detailed Description

[0130] Figure 1 Shows an example of a fixed bed reactor having different catalyst configurations in different reactor beds.

[0131] In Figure 1 In the illustration, the fixed bed reactors 10.1, 10.2 include inlets 12.1, 12.2; outlets 14.1, 14.2; and four reactor beds 16, 18, 20, 22 filled with a catalyst material that is a reactor component. Other reactor components can be heat exchangers, gas quenchers, air quenchers, or absorbers. In this case, it can be a catalyst extrudate containing different catalyst types. For example, the catalyst types can vary in shape and / or composition. The shape of the catalyst extrudate can affect the catalytic reaction in terms of pressure drop and geometric surface area. The shapes include, for example, particles, tablets, rings, star ring shapes, or a quaternary ring shape that connects four rings into a cloverleaf shape. The shapes can have different sizes in the range of 3 mm to 20 mm. The composition of the catalyst extrudate can vary depending on the carrier material and / or the active compound. The carrier material can affect the accessibility of the active sites and the mechanical strength. The active compound can affect the catalytic reaction in terms of the number of active sites and the promoter composition.

[0132] Depending on the performance requirements of the equipment or reactors 10.1, 10.2 and the catalyst type, the filling of the reactor beds 16, 18, 20, 22 can vary. For Figure 1 For the reactor 10.1 shown on the left, the beds 16, 18, 20, 22 are fully filled with a single type of catalyst extrudate. The volumes of the catalyst beds 16, 18, 20, 22 vary between the reactors 10.1, where the lowest bed height of bed 16 - the ignition bed - and the maximum bed height of bed 22 are located before the outlet 14.1 along the flow direction.

[0133] For Figure 1The reactor 10.2 shown on the right, beds 16, 18, 20 are fully filled with a single type of catalyst extrudate, while bed 22 is not fully filled. Similar to reactor 10.1, the volumes of catalyst beds 16, 18, 20, 22 vary between reactors 10.2, where the lowest bed height of bed 16 - the ignition bed - and the maximum bed height of bed 22 are located before the outlet 14.2 along the flow direction. Contrary to reactor 10.1, the catalyst extrudates in bed 22 are different in shape from those in beds 16, 18, and 20. By using a four-ring shape instead of a star-ring shape, the catalyst configuration of bed 22 can be reduced by 30% at constant performance such as pressure drop, conversion rate, and yield, as indicated by reference numeral 24. In this way, when operating under constant conditions, the filling with catalyst extrudates can be reduced to save catalyst material. The reduction in the required catalyst material allows for a more sustainable operation. To achieve such an operating mode while complying with the reactor and equipment performance requirements, it is beneficial to provide the equipment operator with the best catalyst configuration that meets both environmental requirements and technical performance requirements.

[0134] The catalyst configurations mentioned herein are merely examples and should not be restrictive. They can vary according to the catalyst type and / or the volume of one or more beds. These types can vary according to the composition and / or shape of one or more beds. The catalyst configuration can include many more complex configurations, where each bed has a mixed or layered configuration and / or different configurations between beds.

[0135] Figure 2 An example of a sulfuric acid production plant 30 with a fixed bed reactor 34 is shown.

[0136] One industrial process that includes a fixed bed reactor 34 is sulfuric acid production. Sulfuric acid is obtained by oxidizing sulfur dioxide (SO 2 ) to sulfur trioxide (SO 3 ) in a contact / double-contact process and then hydrolyzing it. In this process, molten sulfur is burned in a heating furnace 32 in air to release SO 2 into the fixed bed reactor 34. In the fixed bed reactor 34, SO 2 is oxidized using molecular oxygen from an air feed on a vanadium-containing catalyst in multiple consecutive adiabatic beds to form SO 3 . The SO 2 content of the feed gas is typically in the range of 0.01 vol% to 50 vol%, and the O 2 / SO 2 ratio is in the range of 0.5 to 5. The preferred oxygen source is air. Part of the sulfur dioxide reacts in each bed, where the gas is cooled between each bed in each case (contact process). The SO 3It can be removed from the gas stream by intermediate absorption to achieve a higher overall conversion rate (double contact process). Depending on the bed, the reaction occurs in the temperature range of 340 °C to 680 °C, where due to the decrease in the SO 2 content, the highest temperature decreases as the number of beds increases. Then sulfur trioxide is fed into the absorber 36, where concentrated sulfuric acid is released through the outlet of the absorber 36.

[0137] Sulfuric acid production is only one example of potential production equipment using catalytic reactors. Other catalytic reactors in which catalyst configurations with different types of catalysts function include catalysts for selectively hydrogenating α-methylstyrene (AMS) to cumene, hydrogenating phenol, selectively hydrogenating phenol to cyclohexanone, etc.

[0138] Figure 3 A block diagram showing an example of a suitable computing environment 40 in which aspects of the present technology can be implemented is shown.

[0139] The distributed computing system 40 includes a catalyst computing system 42 having a storage device or database 48 with reactor components for a reactor model, for example, a device model computing system 44 having a storage device or database 50 with device components for a device model, a network 50 for enabling communication, and a production equipment system 46 for operating the equipment. The storage devices 48, 50, 54 can be, for example, persistent data storage devices or non-persistent data storage devices. They can be configured to store device data from one or more production equipment or laboratory-scale equipment. The storage devices 48, 54 can store one or more reactor models, one or more kinetic parameters for each catalyst type, one or more reactor models for each catalyst type, one or more device models, or one or more digital representations of the production equipment. The methods disclosed herein can be implemented in a cloud-based model execution environment with a web-based graphical user interface.

[0140] The computing device can be configured to execute instructions to provide reactor performance, device performance, catalyst configuration, or operating conditions. The distributed computing system 40 can also be configured to execute instructions to provide a reactor model based on kinetic parameters according to catalyst type, to determine kinetic parameters based on historical data according to catalyst type, to determine reactor or device performance based on the reactor model, or to determine the optimal catalyst configuration to achieve the target performance of the reactor or production equipment.

[0141] The catalyst calculation system 42, the equipment model calculation system 44, and the production equipment system 46 can be connected via an external network 51 to transfer data between components of the distributed computing system 40. For example, a client device can trigger the determination of an optimal catalyst configuration via the distributed computing system 40. The distributed computing system 40 can provide the determined catalyst configuration to the client device or directly to the production equipment to trigger the filling of the catalytic reactor. Similarly, during production, operating conditions can be provided in combination with the catalyst configuration for optimizing, monitoring, or controlling the production equipment.

[0142] In this way, the best catalyst configuration that meets the technical performance requirements of the production equipment can be provided, and the reactor / equipment model can be further improved based on the operating conditions from the production equipment. This allows the analysis of the performance of catalyst configurations, for example, in a fixed-bed reactor for gas-phase sulfuric acid production. These systems and methods allow the determination of catalyst configurations that meet the technical performance requirements of the production process. Various catalyst configurations can be compared to determine the best catalyst configuration required for a fixed-bed reactor in an industrial production environment.

[0143] Figure 4 A flowchart showing an exemplary method for determining the reactor performance of a given catalyst configuration is shown.

[0144] In a first step, reactor data related to the reactor layout and operation such as bed layout, temperature, pressure, or inlet composition is provided. Such data can be provided via a network from a client device via any computing device. The user can specify the reactor system, for example, the reactor geometry, the number of fixed beds, the reactor inlet composition, the inlet variables into each individual fixed bed such as inlet flow rate, inlet temperature, and the processing steps between the fixed beds (if there are more than one fixed bed such as heat exchangers, etc.). In another embodiment, the reactor data can be provided via a computing device accessing a storage device configured to store the reactor data.

[0145] In a second step, at least one catalyst configuration for the reactor (including catalyst type and / or volume) is provided via catalyst configuration data. The catalyst type can be represented by a two-dimensional or multi-dimensional data set that indicates the catalyst shape and catalyst composition for each reactor component (e.g., each reactor bed). The volume of at least one catalyst of each catalyst type can be determined based on the reactor layout. The catalyst configuration data can be provided via the network 50 from a client device or any computing device 42, 44, 46. The user can specify the catalyst type for each reactor component or inside each component (including potential stacking configurations).

[0146] In the third step, the kinetic parameters of each catalyst type can be selected. Such kinetic parameters can be determined from historical experimental data or plant operation data of the corresponding catalyst type. Specifically, the kinetic parameters can be determined from historical experimental data or plant operation data of the corresponding catalyst composition and / or shape. The selection of the kinetic parameters can also be based on the type of production plant. The type of production plant can refer to the type of reaction catalyzed by the catalyst, the requirements of the production plant, or any other suitable metrics of the production plant.

[0147] In the fourth step, a reactor model for catalyst configuration can be generated based on the provided kinetic parameters. In this method, the reactor model framework and the kinetic parameters can be stored in a database separately. The catalyst type can be associated with the kinetic parameters corresponding to it as metadata. Based on the provided catalyst type, appropriate kinetic parameters can be selected. Alternatively, a parameterized reactor model can be stored in the database. The catalyst type such as composition and / or shape can be associated with the reactor model as metadata. Based on the provided catalyst type, an appropriate reactor model can be selected. In such an embodiment, steps three and four will be replaced by selecting a reactor model associated with the provided catalyst type.

[0148] The reactor model can include a system of differential-algebraic equations that describe the variation of state variables along the axial (length) direction of the reactor. The differential equations can represent mass balance, energy balance, and momentum balance. Other algebraic equations can be constitutive equations that describe reaction characteristics such as reaction rate and thermodynamic characteristics. The kinetic parameters may be related to the reaction kinetics of the reactor model.

[0149] The reactor model can be based on a system of differential-algebraic equations (DE) that represent the changes such as mass, energy, and momentum occurring within the reactor during a catalytic reaction such as the oxidation of sulfur dioxide. Such DEs are described, for example, in the literature O. Levenspiel, Chemical Reaction Engineering, Third Edition, Wiley, 2019; S. Li, F. Xin, and L. Li, Reaction engineering, Butterworth-Heinemann, 2017. This is only an example and should not be considered restrictive.

[0150] Based on the kinetic and equilibrium parameters that describe the reaction rate of a chemical reaction, the system of DEs can use thermodynamics and the corresponding kinetics. An example of a reaction rate equation based on the results of the oxidation of SO2 on an industrial catalyst is provided, for example, in P.A. M. and K.A. Christensen, "New dynamic models for simulation of industrial so2 oxidation reactors and wet gas sulfuric acid plants", Chemical Engineering Journal, Vol. 278, pp. 421 - 429, 2015. This is merely an example and should not be considered restrictive.

[0151] The kinetic parameters can be determined experimentally from historical measurement data or from historical plant operation data for each catalyst type. The kinetic parameters in the differential equation system can be determined, for example, by fitting the kinetic parameters to measured values that reflect the output of the differential equation. If such historical measurement data are measured at a laboratory scale, the results of such fitting can be compared with historical plant operation data to ensure that the kinetic parameters of the kinetic model reflect the production environment. Each parameterized kinetic model or parameterization can be associated with metadata representing the catalyst type.

[0152] Using different reactor models for each catalyst type, the reactor performance can be determined for more than one catalyst type or a combination of catalyst types. A stacked configuration using more than one catalyst type in one or a single reactor component or in several reactor components can be determined. This flexibility allows for a more reliable catalyst configuration and improves the overall performance of the reactor.

[0153] In yet another embodiment, the kinetic parameters can be associated with individual catalyst components. In such embodiments, the parameters can be selected based on the components provided by the catalyst composition. The kinetic parameters of the composition can be determined based on a weight function. This can be a weighted average, activity weight, quantity weight, yield weight, conversion weight, or yield molecular class proportion. The determined composition parameters can be used in the reactor model framework. Such embodiments allow for a more targeted determination of the catalyst configuration.

[0154] In the fifth step, reactor performance can be determined for a catalyst configuration based on the generated or selected (not shown embodiment) reactor model. Reactor performance can be determined by providing reactor data and catalyst configuration data to the reactor model. As noted above, the reactor model can be provided based on catalyst configuration performance. Reactor performance can include, but is not limited to, one or more of the following parameters: conversion, yield, operating conditions, or selectivity. Reactor performance can be determined for the reactor, each component of the reactor, multiple components of the reactor, or any location within the reactor. Based on reactor models for various catalyst configurations (e.g., catalyst type), a dynamic curve for the catalytic reactor can be determined, and reactor performance can be derived. The dynamic curve or trajectory can be the trajectory (respective values) that the state variables have in the reactor system. Reactor performance can include conversion or emission values, as well as simulation end states for deriving, for example, yield or pressure drop.

[0155] The DE of the reactor model can be solved by a known numerical solver. If the numerical solver does not allow the DE to be solved, then, for example, by an appropriate discretization method, the DE can be converted into a system of algebraic equations that can be numerically solved.

[0156] In the sixth step, reactor performance for a catalyst configuration (e.g., the volume and type of at least one catalyst of the reactor) can be provided. The determined reactor performance can be provided to the client device via the network 500 from the computing device 42. The client device can include a user interface, and the determined reactor performance can be displayed to the operator filling the reactor. In other embodiments, multiple steps or all steps can be performed on a single computing device such as the client device.

[0157] Figure 5 An input interface for determining reactor performance, as can be used in the method described herein, is shown. This example shows an input mask for a cylindrical fixed bed reactor. However, this is not restrictive, and any reactor geometry can be used.

[0158] Reactor data can be provided by the user to specify the reactor geometry 52. In the case of a fixed bed reactor, the number of beds can be provided for the reactor, or the free bed area 55 and height 56 can be provided for each bed. For a circular bed, the bed area of a non-hollow cylinder with one diameter can be further specified, or for a circular bed, the bed area of a hollow cylinder with an inner diameter and an outer diameter can be further specified. Additionally, the inlet gas 58 can be specified in terms of the total gas flow and gas composition. Additionally, the inlet temperature and pressure 60 can be provided.

[0159] The catalyst data 64 can be provided by the user, thereby specifying, for example, via a trade name, a composition identifier, or individual components, the catalyst composition 66 of each bed, the catalyst shape 68 of each bed, and the catalyst volume 70 of each bed. The catalyst volume 70 can be determined based on the reactor data, and in particular, the bed volume can be determined. In this case, a catalyst volume specification may not be required.

[0160] An aging factor 72 for each bed, an inlet temperature 60 for each bed, and an inlet pressure 60 for each bed can be provided. In this example, an inlet gas 58 for sulfuric acid production can be provided. Processing components of the reactor can be provided after each bed 62.

[0161] Figure 6 、 Figure 7 Figure 8 shows the results of a method of reactor performance for determining the exemplary performance of a reactor in a sulfuric acid production plant.

[0162] Figure 6 The upper curve graph 80 of shows the mole fraction per molecule versus the bed length of each bed. The second row shows the volumetric flow rate versus the bed length 82 of each bed on the left and the temperature versus the bed length 84 of each bed on the right. The third column shows the pressure versus the bed length 86 of each bed on the left and the pressure drop versus the bed length 88 of each bed on the right.

[0163] Figure 7 shows a tabular output of a reactor in a sulfuric acid production plant, including the final SO in the outlet stream 2 concentration and key performance. The key performance of each bed shown here is the total conversion rate, SO 2 content, cumulative H 2 SO 4 production, H of each bed 2 SO 4 production and pressure drop. Other performances of the reactor can be the inlet and outlet temperatures of each bed.

[0164] Figure 8a 、 Figure 8b 、 Figure 8c shows a comparison graph of different inputs in terms of catalyst configuration including catalyst type and catalyst volume. Two configurations with different catalyst volumes are selected here. In Figure 8a the conversion rate and SO 2 emissions of different catalyst configurations are compared. In Figure 8b the outlet temperature and the temperature difference across the bed are shown. In Figure 8c the capacity and H 2 SO 4 production are compared. For the two different catalyst configurations selected here, the main differences lie in the capacity, conversion rate, and SO of the reactor2 Emissions. The capacity in Configuration 1 is higher than that in Configuration 2, while the conversion rate, SO 2 emissions and H 2 SO 4 production are similar.

[0165] Figure 9 A flowchart of an exemplary method for determining the performance of a device for a catalyst configuration is shown.

[0166] In a first step, a device model including catalyst configuration data and reactor data is provided. The device model may be related to a process model of a production device that is input to a process simulation. The process simulation can solve energy balance and mass balance equations based on chemical input parameters, unit operations, and operating conditions. In addition to catalyst type and volume, process parameters can also be optimized. In a second step, a reactor model for the catalyst configuration is selected. In a third step, the reactor performance of at least one catalyst configuration is determined based on the reactor model. In a fourth step, the reactor data determined for at least one catalyst configuration is provided. In a fifth step, the device performance based on the reactor data is determined. Here, the reactor data can include reactor layout, reactor operating parameters, and / or reactor performance. A specific catalyst configuration may or may not be included. In a sixth step, the device performance based on the reactor is provided. This allows for the direct customization of the catalyst configuration for a specific device and the resulting device performance.

[0167] Figure 10 A flowchart of an exemplary method for optimizing a catalyst configuration is shown.

[0168] In a first step and a second step, reactor data and a target performance of the reactor can be provided. Such data can be provided via a network from a client device or any computing devices 40, 42, 44. The user can specify a reactor system, such as reactor geometry, the number of fixed beds, inlet variables for each individual fixed bed such as inlet flow rate, inlet temperature, and the various processing steps between the fixed beds (if there are more than one fixed bed). In another embodiment, the reactor data can be provided via a computing device 40, 42, 44 that accesses a storage device storing the reactor data.

[0169] In a third step, one or more catalyst configurations including catalyst type and volume can be initiated. This initiation includes the catalyst type and catalyst volume for each bed in the reactor. The user can specify various catalyst types and the maximum number of catalyst types within each bed. The catalyst volume can be automatically initialized based on reactor specifications. The catalyst type can be predetermined or dynamically selected based on the reactor data.

[0170] In the fourth step, the reactor performance based on the catalyst configuration can be determined. In the fifth step, the gap between the target reactor performance and the determined target performance can be determined. In the sixth step, the gap with respect to, for example, a predetermined stopping criterion is determined and checked. If the stopping criterion is not met, the process is repeated with a different catalyst type i+1 and catalyst volume i+1. The reactor performance and its gap with respect to the target reactor performance are determined for one or more catalyst types i+1 and catalyst volumes i+1. The performance parameters are determined for more than one catalyst type and more than one catalyst volume associated with the catalyst type until the stopping criterion is met. In the final step, the performance target catalyst type and catalyst volume are optionally output together with the target reactor performance.

[0171] Based on the kinetic models of the DE group and various catalyst types, the optimal catalyst type and the associated volume are determined by the solution of the optimization problem. In a fixed-bed reactor, the catalyst volume or amount, the catalyst shape, and the stacking configuration in each bed can be determined. In this way, the specifications of, for example, a sulfuric acid reactor system are met.

[0172] In other embodiments, different optimization problems can be solved. For example, other variables can be optimized. A practically relevant example can be the catalyst replacement in reactor components such as beds. In the case of replacing only one component using the catalyst, the aging of the other components can be considered, and the optimization of the catalyst configuration can be performed only for the catalyst of the one component to be replaced, taking into account the influence of the remaining components. For example, an aging factor can be included in the reactor model related to the components that are not replaced. Such an aging factor can be determined from historical measurement data or can be given by an average value.

[0173] In the embodiments described herein, the target reactor performance can be determined by iteratively determining the corresponding reactor performance for different catalyst types and catalyst volumes until the objective function reaches an objective object representing the target catalyst type and the associated target catalyst volume. Non-iterative optimization methods can also be used. In such cases, for example, the target performance can be determined for different catalyst types, catalyst volumes, and an objective object in a multi-dimensional graph with the corresponding performance. Then, the objective object can be searched in this multi-dimensional space to determine the objective object representing the target catalyst type and the associated target catalyst volume. In both cases, the objective object can be determined based on local optimization methods, global optimization methods, metaheuristic methods, or a combination of these methods, thus providing local, global, or statistical target catalyst types and the associated target catalyst volumes. The objective function can be based on the output of the reactor, the output composition of the reactor, the catalyst performance, or the profitability of the reactor.

[0174] In other embodiments, these methods may include, in a first step, providing a digital representation of a production facility based on the production facility layout and target performance parameters. The digital representation is related to a process model of the production facility input into a process simulation. The target performance parameters may relate to, but are not limited to, one or more of the following parameters: product output, product output composition, energy usage, maintenance intervals. In a second step, the performance of a reactor, such as the volume of at least one catalyst, is determined based on the catalyst type. In a third step, the performance parameters of the production facility based on the digital representation, the performance of the reactor, and, for example, the catalyst volume and type, may be determined. A process simulation may be used here, which solves energy balance and mass balance equations based on chemical input parameters, unit operations, and operating conditions. In a final step, the catalyst volume, catalyst type, and associated performance parameters of the reactor and production facility are provided.

[0175] Similarly, for the case of optimizing a reactor as described above, the optimization problem may be extended to the production facility. This may be done in an iterative or non-iterative manner. For example, via an objective object and an objective function, which may be based on, but are not limited to, the output of the production facility, product output composition, catalyst performance, operating parameters of the production facility, or profitability of the production facility.

[0176] Figure 11 A flowchart showing another exemplary method for optimizing a catalyst configuration is shown.

[0177] In a first step, a representation of a production facility and a target performance of a reactor or facility may be provided. In a second step, the catalyst configuration may be optimized with respect to the target performance of the reactor or facility. For such a step, there are multiple embodiments. For example, if reactor performance is provided, a target catalyst configuration based on the target reactor performance may be provided, as determined by any method described herein. For example, if facility performance is provided, the reactor performance for more than one catalyst configuration may be provided, as determined by any method described herein, and the target catalyst configuration may be determined based on the target facility performance. In other embodiments, target performances may be provided for reactor performance and facility performance. One of these target performances may be provided as a constraint on the optimization, while the other may define the optimization objective. In a third step, the target catalyst configuration and / or reactor performance and / or facility performance may be provided.

[0178] Figure 12 A flowchart showing an exemplary method for monitoring and controlling a filling operation is shown.

[0179] In a first step, a target volume or a catalyst filling level of a catalyst type can be provided. In a second step, the filling level of the first catalyst type can be monitored. This monitoring can be carried out by different sensor systems such as a laser range finder or a filling level indicator. In a third step, if the monitored filling level reaches the filling level provided for the first type, a termination signal can be provided. In a fourth step, the filling operation of the first catalyst type can be terminated. In the following steps, for each catalyst type to be filled, steps two and three can be repeated, for example for one reactor component or for more than one reactor component in a staggered arrangement. After filling these catalyst types, the filling operation of the reactor component or the reactor can be terminated.

[0180] The filling operation can be monitored by pressure drop measurements at certain stages during the filling process, for example after filling a single reactor bed or after filling the reactor and before starting up the production plant. For the pressure drop measurement, a test gas can be fed into the reactor or a component of the reactor. Such pressure drop measurements at certain stages during or after the filling process can be used to confirm the filling level of, for example, each reactor bed, each tube or each reactor. Specifically, for a multitubular reactor, the pressure drop of each tube can be measured. This can cover more than 10,000 tubes and the measurement of the flow rate through each tube either in a single measurement or in an independent pressure drop measurement for each tube.

[0181] Figure 13 A flow chart showing another exemplary method for monitoring and controlling the operation of a production plant is shown.

[0182] In a first step and a second step, a representation of the plant performance and the target plant performance and the reactor performance of the catalyst configuration can be provided. In a third step, the plant operating conditions can be determined or optimized and in a fourth step these plant operating conditions can be provided. Optionally, the plant can be monitored or controlled based on the provided plant operating conditions.

[0183] By studying the drawings, the disclosure and the appended claims, other variations of the disclosed embodiments can be understood and achieved by those skilled in the art in practicing the claimed invention.

[0184] For the processes and methods disclosed herein, the operations performed in the processes and methods can be implemented in a different order. In addition, the outlined operations are provided only as examples and, without departing from the essence of the disclosed embodiments, some of these operations can be optional, combined into fewer steps and operations, supplemented with further operations, or extended to additional operations.

[0185] In a claim, the word "comprising" does not exclude other elements or steps, and the indefinite article "a" or "an" does not exclude a plurality.

[0186] A single unit or device may perform the functions of several items recited in a claim. The fact that certain measures are recited only in mutually different dependent claims does not mean that a combination of these measures cannot be used advantageously.

[0187] Programs such as providing a device model, providing a reactor model, determining performance, generating a reactor model, etc., which are performed by one or several units or devices, may be performed by any other number of units or devices. These processes may be implemented as program code components of a computer program and / or dedicated hardware.

[0188] A computer program product may be stored / distributed on a suitable medium (such as an optical storage medium or a solid-state medium), supplied together with or as part of other hardware, but may also be distributed in other forms, such as via the Internet or other wired or wireless telecommunication systems.

[0189] Any unit described herein may be a processing unit as part of a computing system. The processing unit may include a general-purpose processor and may also include a field-programmable gate array (FPGA), an application-specific integrated circuit (ASIC), or any other dedicated circuit. Any memory may be a physical system memory, which may be volatile, non-volatile, or some combination of both. The term "memory" may include any computer-readable storage medium, such as a non-volatile mass storage device. If the computing system is distributed, the processing and / or memory capabilities may also be distributed. The computing system may include a plurality of structures as "executable components".

[0190] The term "executable instruction or component" is a term of a structure well understood in the computing field to be a structure that can be software, hardware, or a combination thereof. For example, when implemented in software, one of ordinary skill in the art will understand that the structure of an executable component can include software objects, routines, methods, etc. that can be executed on a computing system. This can include executable components in the heap of a computing system or on a computer-readable storage medium. The structure of an executable component can exist on a computer-readable medium such that when interpreted by one or more processors (e.g., by a processor thread) of a computing system, the computing system is caused to perform a function. Such a structure can be directly computer-readable by a processor, e.g., like in the case where the executable component is binary, or it can be structured such that it is interpretable and / or compilable, e.g., either in a single stage or in multiple stages, to produce such binary that can be directly interpreted by a processor. In other instances, the structure can be hard-coded or hard-wired logic gates that are implemented exclusively or nearly exclusively in hardware, such as within a field-programmable gate array (FPGA), an application-specific integrated circuit (ASIC), or any other specialized circuit.

[0191] Thus, the term "executable instruction or component" is a term of a structure well understood by one of ordinary skill in the computing field, whether implemented in software, hardware, or a combination. Any implementation described herein is described with reference to actions performed by one or more processing units or computing devices of a computing system. If such actions are implemented in software, one or more processors direct the operation of the computing system in response to having executed computer-executable instructions that make up an executable component.

[0192] A computing system can also include a communication channel that allows the computing system to communicate with other computing systems, e.g., via a network. A "network" is defined as one or more data links that enable the transfer of electronic data between computing systems and / or modules and / or other electronic devices. When information is passed or provided to a computing system via a network or another communication connection (e.g., hardwired, wireless, or a combination of hardwired or wireless), the computing system appropriately views the connection as a transmission medium. The transmission medium can include a network and / or a data link that can be used to carry the desired program code components in the form of computer-executable instructions or data structures and that can be accessed by a general-purpose or a specialized computing system or a combination. Although not all computing systems require a user interface, in some implementations, a computing system includes a user interface system for interfacing with a user. The user interface serves as an input or output mechanism to the user, e.g., via a display.

[0193] Those skilled in the art will understand that the present invention can be practiced in a network computing environment having many types of computing system configurations, including personal computers, desktop computers, laptop computers, messaging processors, handheld devices, multiprocessor systems, microprocessor-based or programmable consumer electronics, network PCs, minicomputers, mainframe computers, mobile phones, PDAs, pagers, routers, switches, data centers, wearable devices (such as glasses), and the like. The present invention can also be practiced in a distributed system environment where local and remote computing systems linked, for example, by a hardwired data link, a wireless data link, or a combination of hardwired and wireless data links, all perform tasks through a network. In a distributed system environment, program modules can be located in both local and remote memory storage devices.

[0194] Those skilled in the art will also understand that the present invention can be practiced in a cloud computing environment. The cloud computing environment can be distributed, although this is not required. When distributed, the cloud computing environment can be distributed internationally within an organization and / or have components owned by multiple organizations. In this specification and the following claims, "cloud computing" is defined as a model for enabling on-demand network access to a shared pool of configurable computing resources (e.g., networks, servers, storage devices, applications, and services). The definition of "cloud computing" is not limited to any of the numerous other advantages that can be obtained from such a model at the time of deployment. The computing systems in the figures include various components or functional blocks that can implement the various embodiments disclosed herein as explained. The various components or functional blocks can be implemented on a local computing system or on a distributed computing system that includes elements residing in the cloud or that implements aspects of cloud computing. The various components or functional blocks can be implemented as software, hardware, or a combination of software and hardware. The computing systems shown in the figures can include more or fewer components than those shown in the figures, and some of the components can be combined when the environment permits.

[0195] Any reference signs in the claims shall not be construed as limiting the scope.

Claims

1. A method for determining the reactor performance of a catalytic reactor or a reactor system, the method comprising the following steps: - providing reactor data indicative of the characteristics of the catalytic reactor or the reactor system, - providing catalyst configuration data indicative of the characteristics of at least one catalyst present in the catalytic reactor or the reactor system, - providing a reactor model associated with the at least one catalyst, the reactor model being configured to determine a catalytic reaction within the catalytic reactor or the reactor system based on the reactor data and the catalyst configuration data, - using the reactor data, the catalyst configuration data and the reactor model to determine the reactor performance, and - providing the determined reactor performance for the provided catalyst configuration.

2. A method for determining the equipment performance of a production facility using a catalytic reactor or a reactor system, the method comprising the following steps: - providing an equipment model, the equipment model including reactor data indicative of the characteristics of the catalytic reactor or the reactor system and catalyst configuration data indicative of the characteristics of at least one catalyst present in the catalytic reactor or the reactor system; - providing the reactor performance of the catalytic reactor or the reactor system determined according to claim 1 based on the reactor data and the catalyst configuration data, - determining the equipment performance of the production facility based on the reactor performance and the equipment model, - providing the equipment performance of the production facility.

3. A method for providing a target catalyst configuration for a catalytic reactor or a reactor system, the method comprising the following steps: - determining the reactor performance of a catalytic reactor or a reactor system according to claim 1, - providing one or more target performances of the catalytic reactor or the reactor system, the one or more target performances indicating the desired performance when using the catalytic reactor or the reactor system and at least one catalyst is present in the catalytic reactor or the reactor system, - determining the target catalyst configuration based on the determined reactor performance and the provided target performance, and - providing the determined target catalyst configuration.

4. The method according to claim 1 or 3, wherein providing the reactor model includes generating the reactor model based on the kinetic parameters of different catalyst types of the at least one catalyst.

5. The method according to any one of claims 1 to 4, wherein the characteristics of the at least one catalyst include one or more catalyst types and / or the catalyst volume associated with each catalyst type.

6. The method according to any one of claims 1 to 5, wherein providing the reactor model includes selecting kinetic parameters based on the catalyst type of the at least one catalyst.

7. The method according to claim 6, wherein the kinetic parameters are related to experimental data of different catalyst types.

8. The method according to any one of claims 1 to 7, wherein the characteristics of the catalytic reactor or the reactor system include one or more reactor components that can be filled with the catalyst of the at least one catalyst, and / or the characteristics of the at least one catalyst include the catalyst type and the volume of each reactor component to be filled with the catalyst of the at least one catalyst.

9. The method according to claim 8, wherein an aging factor representing the catalyst deactivation of each reactor component is provided, and the performance of the reactor is determined by providing the catalyst configuration data, the reactor data, and the aging factor of each reactor component to the reactor model.

10. The method according to any one of claims 3 to 9, wherein determining the target catalyst configuration relative to the provided target performance includes an optimization process of determining the target catalyst configuration based on an objective function for achieving a target object.

11. A method for determining a target catalyst configuration of a production facility, the method comprising the following steps: - providing a facility model, the facility model including reactor data and catalyst configuration data of the characteristics of at least one catalyst present in the catalytic reactor or reactor system of the production facility; In a first option, it includes the following steps: - providing one or more target performances of the catalytic reactor or the reactor system, - providing the target catalyst configuration of the catalytic reactor or the reactor system determined according to any one of claims 3 to 10; - determining the facility performance of the production facility based on the target catalyst configuration and the facility model, or In a second option, it includes the following steps: - providing one or more target facility performances; - providing the reactor performance determined according to any one of claim 1 or any combination of claim 1 and claims 4 to 9 for at least one catalyst present in the catalytic reactor or the reactor system, and - determining the target catalyst configuration relative to the provided target facility performance based on the facility model and the reactor performance of one or more catalyst configurations, - providing the target catalyst configuration, and providing the facility performance and / or the reactor performance of the production facility for the target catalyst configuration.

12. A method for determining the operating conditions of a production facility, the method comprising the following steps: - providing a facility model and target facility performance; - providing the target catalyst configuration according to any one of claims 3 to 11; - determining the operating conditions of the facility based on the catalyst configuration, the facility model, and the target facility performance, and - providing means for monitoring or controlling the operating conditions of the production facility.

13. A computer component, the computer component including instructions for determining reactor performance, facility performance, catalyst configuration, or operating conditions, which, when executed on one or more computing devices, execute the method according to any one of claims 1 to 12. Use of a catalyst produced by the method according to any one of claims 3 to 11 for operating a plug flow reactor, for producing sulfuric acid, for monitoring a filling operation or for operating a production facility.

15. A system for determining reactor performance, equipment performance, catalyst configuration or operating conditions of a catalytic reactor of a production facility, the system comprising a computer element according to claim 13 and one or more computing devices configured to execute instructions comprised by the computer element.

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