Systems and methods for improving production plant performance

Abstract

The present invention relates to improving the performance of production plants, particularly in the chemical industry. To this end, there is provided a method for determining reactor performance of a catalytic reactor or reactor system, the method comprising the steps of: - providing reactor data indicative of characteristics of the catalytic reactor or reactor system, - providing catalyst configuration data indicative of characteristics of at least one catalyst present in the catalytic reactor or reactor system, - providing a reactor model associated with the at least one catalyst, the reactor model being configured to determine catalytic reactions in the catalytic reactor or 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] Technical Field The present invention relates generally to improving the performance of production plants, particularly in the chemical industry. In particular, the present invention relates to a method for determining reactor performance of a catalytic reactor or reactor system, a method for determining plant performance of a production plant having a catalytic reactor or reactor system, and a method for providing a target catalyst configuration for a catalytic reactor or reactor system. Furthermore, the present invention relates to a method for determining a target catalyst configuration for a production plant. Furthermore, corresponding systems, computer programs, and computer-readable media for carrying out the methods are provided. [Background technology]

[0002] Background of the Invention Fixed-bed or plug-flow reactors are commonly used for the large-scale synthesis of basic chemicals or intermediates, or for processing toxic or hazardous substances. The reactors typically have a layered design, often a multi-tube design. The catalyst material can be provided in the form of pellets, which can have different shapes and compositions. Due to catalyst aging during use, the catalyst requires replacement at specific time intervals. To this end, in a first step, the aged catalyst is removed from the bed and then reloaded with an appropriate volume. Reloading of the catalyst after its lifespan is often required to meet the performance requirements of the production plant. Performance requirements include, for example, yield, capacity, conversion, bed temperature, and pressure drop. Nevertheless, a wide variety of catalysts with different compositions, shapes, conversion rates, and yields exist, making selecting the optimal catalyst or catalyst combination a daunting task that can lead to suboptimal results. Suboptimal catalyst selection can lead to reduced plant performance and can result in accumulated losses or increased emission levels over the catalyst's lifetime.

[0003] There are various modeling methods for optimizing catalytic processes through simulation. CN101980230A discloses a catalytic cracking reaction system process simulation optimization model and its solution method. CN102034000B discloses a method for optimizing the process operation of catalytic hydrogenation of acetylene in an industrial device. Summary of the Invention [Problem to be solved by the invention]

[0004] Summary of the Invention The present invention is based on the object of providing a more reliable method for determining reactor performance of a catalytic reactor or reactor system. In particular, the present invention is based on the object of providing a more reliable method for improving the performance of a catalyst in a catalytic reactor or reactor system. According to a further object of the present invention, a more reliable method for achieving improved plant performance is provided. Furthermore, the present invention is based on the object of providing an efficient, sustainable and reliable method for monitoring and / or controlling the loading of a reactor in a production plant, in particular the loading of a catalytic reactor or reactor system with a catalyst. A further object of the present invention is to provide a more reliable method for determining a target catalyst configuration for a catalytic reactor or reactor system. [Means for solving the problem]

[0005] According to the present invention, a method, in particular a computer-implemented method, for determining reactor performance of a catalytic reactor or reactor system is proposed, the method comprising: - providing reactor data indicative of the characteristics of the catalytic reactor or reactor system, in particular a digital representation of the characteristics of the catalytic reactor or reactor system; - providing catalyst configuration data indicative of a characteristic of at least one catalyst present in the catalytic reactor or reactor system, in particular a digital representation of the characteristic of the at least one catalyst; - providing a reactor model associated with at least one catalyst, the reactor model configured to determine catalytic reactions in the catalytic reactor or reactor system based on reactor data and catalyst configuration data; - determining reactor performance using the reactor data, the catalyst configuration data, and a reactor model; - providing the determined reactor performance for the provided catalyst configuration.

[0006] The present invention involves the recognition that known methods typically focus on optimizing plant operation and are often unreliable for plant operation using catalytic reactors because they do not adequately include the effects of the catalyst.

[0007] Using the method for determining reactor performance of a catalytic reactor or reactor system, it is possible to determine the effect of at least one catalyst present in the catalytic reactor or reactor system on reactor performance. Therefore, it is possible to improve the performance of the catalyst present in the catalytic reactor or reactor system. This is possible, for example, because, based on the determined effect of the at least one catalyst, the properties of the catalyst can be adapted to improve the catalyst's performance in the catalytic reaction. As a result, it is possible to improve the efficiency of the chemical reaction. The improved efficiency of the chemical reaction has several advantages, such as optimized use of catalyst materials.

[0008] In particular, the method places a production plant operator in the position of determining the impact of a catalyst composition comprising at least one catalyst on reactor or plant performance. Thus, reactor or plant performance can be improved based on the determined impact of the catalyst composition. For example, based on the determined impact of the catalyst composition, the properties of the catalyst composition can be tailored to improve the performance of the catalyst composition in a catalytic reaction. This can result in improved reactor or plant performance. The method can thereby be performed before operation of the production plant, or during or after operation of the production plant. Ultimately, the method allows for tailoring of a catalyst composition to be or to be used to improve reactor performance and, therefore, plant performance.

[0009] A particular advantage of the present method is that it takes into account the impact of the catalyst used in the reactor or reactor system, as the catalyst has a detrimental effect on plant performance. Catalysts become deactivated over time and must be replaced periodically, which can last from months to years and require plant shutdowns. Therefore, catalyst changes are critical to current and future plant performance. If the catalyst is not properly selected, the production plant is unlikely to operate effectively and performance will be reduced. Such performance degradation can lead to significant losses, either because unnecessary plant shutdowns are required or because the plant operates at reduced performance over the catalyst's lifespan. Therefore, it is advantageous to determine the impact of catalyst composition and improve catalyst performance.

[0010] Previously, due to the multiple configurations of catalytic reactors or reactor systems and their catalysts, operators generally had to determine a catalyst composition that would protect plant performance and meet the yield and emission targets of a production plant. However, the catalyst composition so determined often did not provide optimized plant performance. Moreover, the catalyst composition so determined often did not provide optimized use of the catalyst material. The proposed method for determining reactor performance of a catalytic reactor or reactor system allows for more reliable monitoring and / or control of reactor loading in a production plant, thereby improving catalyst performance. Furthermore, it may also improve production plant performance.

[0011] Using the present invention, it is possible to improve the performance of a catalyst, in particular using the proposed method for determining the reactor performance of a catalytic reactor or reactor system. This is possible because the influence of at least one catalyst present in the catalytic reactor or 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 reactor system on the reactor performance, it is possible to adapt the properties of the catalyst, such as the catalyst composition, thereby improving the performance of the catalyst. In particular, improved catalyst performance can also improve the performance of the catalytic reactor or reactor system. Furthermore, improved catalyst performance can also improve the plant performance of a production plant having a catalytic reactor or reactor system.

[0012] The present invention, particularly the proposed method for determining reactor performance of a catalytic reactor or reactor system, can enable improvements in the efficiency of chemical reactions carried out in catalytic reactors or reactor systems, for example in production plants. In particular, such chemical reactions may typically be carried out on a ton scale. By enabling improvements in the efficiency of chemical reactions in catalytic reactors or reactor systems, the present invention, particularly the proposed method for determining reactor performance of catalytic reactors or reactor systems, may require a relatively small amount of catalyst material. More efficient use of catalysts in chemical reactions carried out in catalytic reactors or reactor systems may also enable more time-efficient production. In general, more time-efficient production also reduces the amount of energy required, thus benefiting the environment.

[0013] Furthermore, the present disclosure allows for saving resources for determining catalyst performance, since improvements in the efficiency of chemical reactions carried out in catalytic reactors or reactor systems can be realized using the present invention, particularly using the proposed method for determining reactor performance of catalytic reactors or reactor systems. That is, the present invention, particularly using the proposed method for determining reactor performance of catalytic reactors or reactor systems, allows for the influence of catalysts to be determined in advance or during operation, and catalyst properties can be tailored to ensure improved catalyst usage and performance. Since chemical reactions are typically carried out on a ton scale, significant resource savings can be realized using the present invention.

[0014] A particular advantage of the present invention, and in particular the proposed method for determining reactor performance of a catalytic reactor or reactor system, is that the method is not limited to a particular catalyst system, but can be broadly applied to any chemical reaction that can be specified by reactor data characteristic of the catalytic reactor or reactor system, catalyst configuration data characteristic 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 catalyst systems described hereinafter are non-limiting examples intended to illustrate possible applications of the present invention.

[0015] Possible catalytic reactions within the digital representation of a catalytic reactor or reactor system that may be determined based on the reactor data and catalyst configuration data when performing the method for determining reactor performance of a catalytic reactor or reactor system may be, but are not limited to, hydroformylation with a styrene catalyst, 3,3',3"-phosphanetriyltris(benzenesulfonic acid) trisodium salt (TPPTS), and the like. The mentioned catalytic reactions are considered exemplary only, and many additional catalytic reactions may be determined when performing the method for determining reactor performance of a catalytic reactor or reactor system. For example, further non-limiting examples of catalytic reactions may include Lindlar catalysts, for example, in the hydrogenation of alkynes to alkenes.

[0016] Taking the non-limiting example of the hydroformylation of TPPTS, in a method for determining reactor performance of a catalytic reactor or reactor system, the reactor data may indicate a reactor type and may represent a digital representation of a plug flow reactor having one or more reactor beds. Furthermore, the reactor data may represent a digital representation of a bed volume, such as one or more beds. The catalyst configuration data may represent a digital representation of at least one catalyst characteristic. For example, in the hydroformylation of TPPTS, a rhodium or cobalt catalyst, such as a rhodium or cobalt complex, may be used in a non-aqueous solution. A reactor model may be configured to determine a 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 a two-phase homogeneous catalytic reaction, such as a Ruhrchemie / Rhoene-Poulenc process, in the case of the hydroformylation of TPPTS.

[0017] To take a non-limiting example of styrene catalysis, the reactor data may represent a digital representation of a plug flow reactor or a dehydrogenation reactor. The reactor data may further represent a digital representation of the number of beds and their volumes. The catalyst configuration data may represent a digital representation of the properties 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 a zeolite catalyst, from toluene and methanol. If styrene is to be or is produced by the dehydrogenation of ethylbenzene, the catalyst configuration data may represent a digital representation of the properties of an iron(III) oxide catalyst. Correspondingly, a reactor model configured to determine catalytic reactions within a digital representation of a catalytic reactor or reactor system based on the reactor data and catalyst configuration data may determine catalytic reactions for the production of styrene from ethylbenzene, the dehydrogenation of ethylbenzene, and the like. For example, the production of styrene from ethylbenzene, the Friedel-Crafts reaction between benzene and ethane, may be determined based on a digital representation of a plug flow reactor as provided by the reactor data and a digital representation of aluminum chloride or a zeolite as the catalyst as provided by the catalyst configuration data.

[0018] Taking the non-limiting example of the hydrogenation of alkynes to alkenes using a Lindlar catalyst, a method for determining reactor performance of a catalytic reactor or reactor system may include reactor data that may represent a digital representation of a tubular plug flow reactor. The catalyst configuration data may represent a digital representation of the properties of a Lindlar catalyst, such as a Lindlar catalyst composed of palladium deposited on calcium carbonate or barium sulfate, which may be poisoned in the form of lead or sulfur. The reactor model used in the method for determining reactor performance of a catalytic reactor or reactor system may represent digital representations of the three components typically involved in hydrogenation: a digital representation of an unsaturated substrate, such as an alkene, alkyne, or ester; a digital representation of hydrogen, such as H2; and a digital representation of the Lindlar catalyst, as provided by the catalyst configuration data. To determine chemical reactions using the reactor model, the digital representation of a tubular plug flow reactor, as provided by the reactor data, can also be taken into account. The reactor model may further indicate the temperature and pressure used during the catalytic reaction. In the hydrogenation of alkynes to alkenes, platinum, palladium, rhodium, or ruthenium catalysts may typically be used. For example, a reactor model can be used to determine catalytic reactions involving a digital representation of a Lindlar catalyst that can be used in the conversion process of phenylacetylene to styrene.

[0019] The above examples should be understood as merely illustrative, without limiting the scope of the present invention to these specifically mentioned non-limiting examples. In fact, the present invention, particularly the method for determining reactor performance of a catalytic reactor or reactor system, can be used for general catalytic systems. This is because the present invention, particularly the method for determining reactor performance of a catalytic reactor or reactor system, requires inputs common to general catalytic systems, namely, reactor data characteristic of the catalytic reactor or reactor system, catalyst configuration data characteristic of at least one catalyst present in the catalytic reactor or reactor system, and a reactor model configured to determine catalytic reactions in 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 a reactor model based on reactor data and catalyst configuration data include the production of epoxyethane from ethane using a silver catalyst, the halogenation of benzene using either aluminum chloride or aluminum bromide or iron as a catalyst, the reaction with chlorine in the presence of either aluminum chloride or iron, the reaction with bromine in the presence of either 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 ethanoyl chloride, CHCOCl, and aluminum chloride as a catalyst, or the Haber process for the synthesis of ammonium from nitrogen using a mixture of iron-potassium-calcium-aluminum-oxide as a catalyst, to name a few.

[0020] Furthermore, according to the invention, a method, in particular a computer-implemented method, is proposed for determining the plant performance of a production plant having a catalytic reactor or reactor system, the method comprising: - providing a plant model comprising reactor data indicative of characteristics of a catalytic reactor or reactor system, in particular a digital representation of the characteristics of the catalytic reactor or reactor system, and catalyst configuration data indicative of characteristics of at least one catalyst present in the catalytic reactor or reactor system, in particular a digital representation of the characteristics of at least one catalyst present in the catalytic reactor or reactor system; - providing reactor performance of the catalytic reactor or reactor system based on reactor data and catalyst configuration data by implementing the above proposed method for determining reactor performance of the catalytic reactor or reactor system; - determining plant performance of the production plant based on the reactor performance and the plant model; providing a plant performance of the production plant.

[0021] Therefore, when further using a plant model of a production plant, it is possible to obtain the plant performance of the production plant based on the reactor performance determined by the above proposed method for determining the reactor performance of a catalytic reactor or reactor system. It is therefore possible to determine how the reactor performance translates into the performance of the production plant as represented by the plant model. This makes it possible to adjust the properties of at least one catalyst present in the catalytic reactor or reactor system, thereby adjusting the reactor performance, to further improve the performance of the production plant.

[0022] Furthermore, according to the present invention, a method, in particular a computer-implemented method, is proposed for providing a target catalyst configuration for a catalytic reactor or reactor system, the method comprising: - 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 being indicative of a desired performance result when the catalytic reactor or reactor system is used with at least one catalyst present in the catalytic reactor or reactor system; - determining the reactor performance of a catalytic reactor or reactor system by implementing the method proposed above for determining the reactor performance of a catalytic reactor or reactor system; - 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 performance; - providing the determined target catalyst configuration.

[0023] Thus, the method allows for adjusting the catalyst configuration to obtain a target catalyst configuration that enables a target performance of the reactor or reactor system. By providing a target catalyst configuration that is associated with a target performance of the catalytic reactor or reactor system, the performance of a production plant having the reactor or reactor system can be further improved, for example, by implementing the above-proposed method for determining plant performance of a production plant having a catalytic reactor or reactor system. This may allow an operator to know which catalyst configuration is the target catalyst configuration for providing improved performance of the production plant. Advantageously, the target catalyst configuration can be obtained prior to operation of the production plant so that the production plant can be immediately operated with improved performance.

[0024] The above proposed method for determining reactor performance of a catalytic reactor or reactor system, the above proposed method for determining plant performance of a production plant having a catalytic reactor or reactor system, and the above proposed method for providing a target catalyst configuration for a catalytic reactor or reactor system can be combined to realize various further embodiments, some of which are detailed below.

[0025] Preferably, in the method proposed above, determining reactor performance includes providing reactor data and catalyst configuration data to a reactor model. The reactor model can then determine catalytic reactions within the catalytic reactor or reactor system based on the provided reactor data and catalyst configuration data. Based on the reactor model, reactor data, and catalyst configuration data, reactor performance can be determined.

[0026] Preferably, in the method proposed above, providing a reactor model comprises generating a reactor model based on kinetic parameters for 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 may depend on the catalyst type, particularly the catalyst geometry and / or the catalyst composition. The reactor model may be associated with the kinetic properties of the reactor. In particular, a reactor model for determining the catalyst configuration may be generated based on the provided kinetic parameters. Additionally or alternatively, the reactor model may be associated with the static properties of the reactor or reactor system.

[0027] The reactor model may include reaction characteristics such as reaction rates and thermodynamic properties. The reactor model may include mass, energy, and momentum balance. The reactor model may specify the variation of state variables along the axial (length) direction of the reactor or reactor components of the reactor. In addition to or instead of the variation along the axial (length) direction, the radial variation of the reactor or reactor components of the reactor is considered.

[0028] Preferably, in the method proposed above, the at least one catalyst characteristic comprises one or more catalyst types and / or a catalyst volume associated with each catalyst type.

[0029] Preferably, in the method proposed above, providing a reactor model includes selecting kinetic parameters based on a catalyst type of at least one catalyst. The selection of kinetic parameters may include: a) selecting kinetic parameters associated with the catalyst type and parameterizing the selected kinetic parameters based on a reactor model; or b) selecting a parameterized reactor model based on the kinetic parameters associated with the catalyst type.

[0030] Preferably, the kinetic parameters relate to experimental data for different catalyst types and / or reaction conditions, particularly different catalyst compositions or catalyst volumes. Reaction conditions may include, but are not limited to, reactor geometry, fixed-bed packaging (void fraction), and conditions under which chemical reactions may be performed. Kinetic parameters may be determined experimentally from historical measurement data or historical plant operating data for each catalyst type. The kinetic parameters or parameterized reactor models may be associated with metadata describing the catalyst type, such as catalyst composition, catalyst volume, and / or catalyst geometry. Using different reactor models for each catalyst type, reactor performance may be determined for two or more catalyst types or combinations of catalyst types. Stacking configurations may be determined with two or more catalyst types in one or a single reactor component, or with two or more catalyst types in several reactor components. Such flexibility allows for more reliable catalyst configurations to be provided, improving overall reactor performance.

[0031] 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 one of the at least one catalyst, and / or the characteristics of the at least one catalyst include a catalyst type and a volume per reactor component that is filled with one of the at least one catalyst.

[0032] Preferably, the reactor includes one or more reactor components. The reactor components may be reactor beds or catalyst layers. The catalyst configuration data may represent, for each reactor component to be filled with one or more catalyst compositions, catalyst shapes associated with the catalyst compositions and catalyst volumes associated with the catalyst compositions. The catalyst configuration data may represent data for each reactor component to be filled with one catalyst composition. In such cases, one or more shapes may be associated with a catalyst composition. In the case of more shapes, one volume may be associated with each shape. It may also be possible for several volumes to be associated with each shape. The catalyst configuration may include two or more catalyst compositions for each reactor component to be filled. In such cases, one or more shapes may be associated with each catalyst composition. In the case of one shape, one volume may be associated with such shape and composition. In the case of more shapes, one volume may be associated with each shape and composition.

[0033] Preferably, in the method proposed above, an aging factor representing catalyst deactivation for each reactor component is provided. Preferably, reactor performance is determined by providing catalyst configuration data, reactor data, and aging factors for each reactor component to the reactor model. This is particularly advantageous when only one reactor or selected reactor components are to be loaded. The aging factor may represent catalyst deactivation over time. Such an aging factor may be related to the type of catalyst, its deactivation behavior, and / or the time the catalyst has been in use. The aging factor may be provided for each catalyst type and / or for each reactor component. In the case of a fixed-bed reactor or a plug-flow reactor, the reactor component may be a bed or catalyst layer in the reactor.

[0034] In the method proposed above, the reactor performance can be determined by providing catalyst volume, reactor data, and aging factors to the reactor model. Such input is advantageous when different catalysts with different ages are present in the reactor, as it allows for the various ages of the catalysts present in the reactor, e.g., in different beds, to be taken into account. Such a capability is very important when the reactor undergoes partial loading, where only selected components of the reactor are loaded, while other components remain with catalyst loading.

[0035] Preferably, in the method proposed above, determining a target catalyst configuration for the provided target performance includes an optimization routine that determines the target catalyst configuration based on an objective function reaching a target objective. The objective function may be related to a target performance of a reactor or a production plant. The target objective may be a stopping criterion associated with the objective function, such as an extreme value such as a minimum or maximum value of the objective function, a threshold associated with the objective function, or a constraint associated with the objective function. The objective function may be related to one or more reactor performance parameters. The reactor performance includes at least one of the following indicators of reactor performance: conversion, yield, operating conditions, selectivity of the reactor or at least one component of the reactor. The product performance parameter may be related to one or more of the following parameters: product output, product output composition, energy usage, and maintenance intervals.

[0036] As part of the method proposed above, an objective function or target performance may be determined for one or more catalyst types, and catalyst types associated with target objectives may be provided. Catalyst types may be varied with respect to catalyst composition or catalyst geometry. Different catalyst types may be associated with or assigned to one reactor component of a reactor or reactor system, such as a bed or catalyst layer. A first catalyst type may be associated with or assigned to a first reactor component of a reactor or reactor system, and a second catalyst type may be associated with or assigned to a second reactor component of a reactor or reactor system. In the method proposed above, two or more catalyst types may be associated with or assigned to a reactor component to be loaded.

[0037] Additionally or alternatively, in the methods proposed above, an objective function or target performance may be determined for one or more catalyst compositions, and a catalyst composition associated with the target objective may be provided. The catalyst composition may be varied with respect to the compositional components and / or component ratios or amounts. Different catalyst compositions may be associated with or assigned to one reactor component of the reactor, such as a bed or catalyst layer. A first catalyst composition may be associated with or assigned to a first reactor component of the reactor, and a second catalyst composition may be associated with or assigned to a second reactor component of the reactor. Two or more catalyst compositions may be associated with or assigned to a loaded reactor component.

[0038] Additionally or alternatively, in the methods proposed above, an objective function or target performance may be determined for one or more catalyst shapes, and catalyst shapes associated with the target objective may be provided. The catalyst shape may be varied for different catalyst compositions. Different catalyst shapes may be associated with or assigned to one component of the reactor, such as a bed or catalyst layer. A first catalyst shape may be associated with or assigned to a first reactor component of the reactor, and a second catalyst shape may be associated with or assigned to a second reactor component of the reactor. Two or more catalyst shapes may be associated with or assigned to the reactor component to be filled.

[0039] In the method proposed above, the objective function or target performance may be determined by an optimization routine that determines the performance of different catalyst types and catalyst volumes until the objective function reaches a target objective representing the target catalyst type and associated target catalyst volume. The target objective may be determined based on a local optimization method, a global optimization method, a metaheuristic optimization method, or a combination of these methods, which provides at least one local, global, or statistical target catalyst type and associated target catalyst volume. Additionally or alternatively, the target objective may be determined based on a deterministic optimization method, a stochastic optimization method, a heuristic optimization method, a combinatorial optimization method, a single optimization method, a multi-objective optimization method, a hierarchical optimization method, a gradient-based optimization method, a gradient-free optimization method, a quantum computing algorithm-based optimization method, or a combination of these methods, which provides at least one local, global, or statistical target catalyst type and associated target catalyst volume. Preferably, the target objective may be determined based on a mathematical optimization method or a combination of these methods, including, but not limited to, local, global, heuristic, and metaheuristic methods. In this way, the operator receives different options, each with its own objective to be met. The objective function may be based on reactor output, reactor output composition, catalyst performance, or reactor profitability.

[0040] Furthermore, according to the present invention, a method for determining a target catalyst configuration for a production plant is proposed, the method comprising: - providing a plant model comprising reactor data and catalyst configuration data of properties of at least one catalyst present in a catalytic reactor or reactor system of the production plant, in a first option: - providing one or more target performance characteristics of the catalytic reactor or reactor system; - providing a target catalyst configuration for the catalytic reactor or reactor system determined for the catalytic reactor or reactor system as described herein; - determining plant performance of the production plant based on the target catalyst configuration and the plant model; or Or, in the second option, - providing one or more target plant performances; - providing a reactor performance determined by carrying out the above proposed method for determining the reactor performance of a catalytic reactor or reactor system on at least one catalyst present in the catalytic reactor or reactor system; - determining a target catalyst configuration for a provided target plant performance based on the plant model and reactor performance for one or more catalyst configurations; - providing a target catalyst configuration, plant performance, and / or reactor performance of the production plant for the target catalyst configuration.

[0041] Furthermore, according to the invention, a method for determining the operating conditions of a production plant is proposed, the method comprising: - providing a plant model and a target plant performance; - providing a target catalyst configuration using a corresponding method described herein; - determining plant operating conditions based on the catalyst configuration, the plant model, and the target plant performance; - providing operating conditions for monitoring or controlling the production plant.

[0042] Furthermore, according to the present invention, a computer element is proposed comprising instructions for determining reactor performance, plant performance, catalyst configuration or operating conditions, which instructions, when executed on one or more computing devices, perform the corresponding method as described above.

[0043] The present invention also relates to the use of a target catalyst configuration produced according to the above proposed method for providing a target catalyst configuration for a catalytic reactor or reactor system for operating a plug flow reactor, for producing sulfuric acid, for monitoring charging operations or for operating a production plant.

[0044] According to the present invention, there is also proposed a system for determining reactor performance, plant performance, catalyst configuration, or production plant operating conditions of a catalytic reactor or reactor system, the system comprising a computer element as described above and one or more computing devices configured to execute instructions contained in the computer element.

[0045] In particular, to implement the above proposed method for determining reactor performance of a catalytic reactor or reactor system, a system for determining reactor performance of a catalytic reactor or reactor system can be used. - a reactor data providing unit configured to provide reactor data indicative of characteristics of a catalytic reactor or reactor system; - a catalyst configuration data providing unit configured to provide catalyst configuration data indicative of properties of at least one catalyst present in the catalytic reactor or reactor system; - 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 in the catalytic reactor or reactor system based on reactor data and catalyst configuration data; and - a reactor performance determination unit configured to determine reactor performance using the reactor data, the catalyst configuration data, and the reactor model; - a reactor performance output unit configured to provide the determined reactor performance for the provided catalyst configuration.

[0046] To implement the above proposed method for determining the plant performance of a production plant having a catalytic reactor or reactor system, a system for determining the plant performance of a production plant having a catalytic reactor or reactor system can be used. - a plant model providing unit configured to provide a plant model including reactor data indicative of characteristics of a catalytic reactor or reactor system and catalyst configuration data indicative of characteristics of at least one catalyst present in the catalytic reactor or reactor system; a system for determining reactor performance for determining the reactor performance of a catalytic reactor or reactor system as described above; - a plant performance determination unit configured to determine a plant performance of the production plant based on the reactor performance and a plant model; a plant performance providing unit configured to provide plant performance of the production plant.

[0047] To implement the above proposed method for providing a target catalyst configuration for a catalytic reactor or reactor system, a system for providing a target catalyst configuration for a catalytic reactor or reactor system is proposed, the system comprising: - a reactor data providing unit configured to provide reactor data indicative of characteristics of a catalytic reactor or reactor system; - a catalyst configuration data providing unit configured to provide catalyst configuration data indicative of properties of at least one catalyst present in the catalytic reactor or reactor system; - 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 in the catalytic reactor or reactor system based on reactor data and catalyst configuration data; and - a target performance providing unit configured to provide one or more target performances of the catalytic reactor or reactor system, the one or more target performances indicating a desired performance result when the catalytic reactor or reactor system is used in the presence of at least one catalyst within the catalytic reactor or reactor system; and - a catalyst configuration determination unit configured to determine a target catalyst configuration based on the reactor data, the catalyst configuration data, and the reactor model for a provided target performance; - a target catalyst configuration providing unit configured to provide the determined target catalyst configuration.

[0048] Furthermore, according to the invention, a method is proposed for determining the performance of a production plant having a catalytic reactor or reactor system, the method comprising: - providing a plant model based on a production plant layout and a target performance of the production plant; - determining the reactor performance of at least one catalyst used in the catalytic reactor according to the method proposed above for determining the reactor performance of a catalytic reactor or reactor system; - determining a plant performance of the production plant based on the plant model and a catalyst volume or catalyst type of at least one catalyst; - Providing a catalyst configuration and associated performance of the production plant.

[0049] The present invention also relates to an apparatus for determining the performance of a production plant having a catalytic reactor, which apparatus can be used to implement the above-mentioned method for determining the target performance of a production plant having a catalytic reactor or reactor system, - a memory adapted to store runtime data for determining performance; At least one processor adapted to store and execute processor-executable instructions, in response to the execution: - providing a plant model based on a production plant layout and a target performance of the production plant; - determining the performance of at least one catalyst used in a catalytic reactor or reactor system using an apparatus for determining the performance of a reactor or reactor system, the apparatus having a catalytic reactor as outlined above and carrying out a method as outlined above; - determining the performance of the production plant based on the plant model and catalyst volume or type; - providing the catalyst configuration and the associated performance of the production plant; and

[0050] In the above-described method and apparatus for determining the performance of a production plant having a catalytic reactor or reactor system, the target performance of the production plant can be determined by an optimization routine that determines performance to reach a target objective, where the objective function represents a target catalyst type and an associated target catalyst volume. For example, the target performance of the production plant can be determined by an optimization routine that determines performance for different catalyst types and catalyst volumes, for example, until the target objective, where the objective function represents a target catalyst type and an associated target catalyst volume, is reached. The target objective can be determined based on a local optimization method, a global optimization method, a metaheuristic method, or a combination of these methods, that provides at least one local, global, or statistical target catalyst type and associated target catalyst volume. In this way, the operator receives different options, each with its own objective to be met.

[0051] The objective function used herein may relate to the output of a production plant, product output composition, catalyst performance, production plant operating parameters, or production plant profitability. The plant model may relate to a process model of the production plant as input to a flowsheet simulation. The flowsheet simulation may solve energy and material balance equations based on chemical input parameters, unit operations, and operating conditions.

[0052] Explanation of terms used herein: Reactor data characteristic of a catalytic reactor or reactor system refers to a digital representation of the reactor or reactor system, or 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 a reactor includes one or more reactor beds packed with catalyst. The reactor data may further include the 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 rate or gas composition, temperature specifications such as the inlet temperature of the inlet stream to the reactor or per bed, and pressure specifications such as the inlet pressure of the inlet stream to the reactor or per bed. In addition, the reactor data may include data associated with reactor processing components, such as heat exchangers, absorption units, or gas quenchers, located inside or outside the reactor, following the beds or following the reactor outlet. Two or more reactor data may be provided, and the performance of the reactor or reactor system may be determined for different reactor data.

[0053] Catalyst configuration data indicating at least one catalyst characteristic may specify the configuration of the catalyst in a reactor or reactor system. The catalyst configuration data may be associated with one reactor component or multiple reactor components. The catalyst configuration data may represent at least a catalyst type and / or a catalyst volume. The catalyst configuration data may represent one or more dimensional datasets indicating the reactor type, reactor component, and catalyst configuration including catalyst composition, catalyst shape, and catalyst volume for each reactor or reactor component. The catalyst configuration data may specify one or more catalyst types for each reactor or reactor component, e.g., reactor beds. Alternatively or additionally, the catalyst configuration data may specify one or more catalyst volumes for each reactor or reactor component, e.g., reactor beds.

[0054] Catalyst type refers to a digital representation or specification of the catalyst used in a reactor or reactor system. Catalyst type may include the composition of the catalyst. Catalyst type may include the components of the composition and their respective amounts. Catalyst type may further include the shape of the catalyst extrudate.

[0055] Catalyst shapes can include pellets, rings, star rings, or quattro rings, which are four rings joined together to form a shamrock shape. In the case of fixed bed or plug flow reactors, the catalyst type can relate to one or more catalyst types per bed. Further shapes and compositions of physical catalysts to which catalyst configurations can be associated are described, inter alia, in WO 2021 / 013682 A1.

[0056] The catalyst composition may be predetermined or may refer to individual components of the catalyst composition. Such a catalyst composition may be associated with different components of a catalytic material, such as catalytically inactive or active components. For example, the catalyst composition may be associated with a catalytically active material. The catalytically active material may be metal particles, metal alloy particles, or metal oxide particles. Examples are silicon dioxide, aluminum oxide, diatomaceous earth, titanium dioxide, zirconium dioxide, magnesium oxide, calcium oxide, hydrotalcite, spinel, perovskite, metal phosphates, metal silicates, zeolites, steite, cordierite, carbides, boron nitride, metal-organic frameworks, and mixtures thereof.

[0057] Catalyst volume refers to the volume of the reactor that will be filled with catalyst. In the case of a fixed-bed reactor or a plug-flow reactor, catalyst volume can relate to the volume of catalyst packed per bed, particularly the volume of catalyst type packed per bed. When catalyst volume per bed is considered, catalyst configuration can be determined at a more granular level, taking into account catalyst type, and the effect of packing different beds with different catalyst volumes or catalyst types can be considered. Thus, catalyst configuration per bed provides flexibility based on each bed, which allows for optimization of reactor performance. In addition, one bed can be packed with several catalyst types with different compositions and / or shapes. Instead of catalyst volume, catalyst mass can be used.

[0058] Reactor performance refers to operational measures that indicate reactor performance in the production process it is used in. Performance can include overall reactor conversion, bed-by-bed conversion in the case of a fixed-bed plug flow reactor, catalyst selectivity, reactor yield, amount of a particular component in the reactor outlet stream, pressure drop, catalyst cost, or temperature gradient.

[0059] Plant performance refers to operational measures that indicate plant performance in a production process. Plant performance can include production plant yield and emission targets, such as quantity per time unit or quality of emission targets.

[0060] Target performance may be defined in terms of target objectives such as target conversion, target yield, target operating conditions, target selectivity of the reactor or at least one component of the reactor, etc.

[0061] The plant model may be a digital representation of the plant, for example representing the layout of the plant.

[0062] The reactor system may include two or more reactors, which may be, for example, connected in series with one another.

[0063] It is to be understood that any of the above-mentioned devices, any of the above-mentioned systems, any of the above-mentioned methods and any of the above-mentioned computer program elements have similar and / or identical preferred embodiments, in particular as defined in the dependent claims and the above-described embodiments.

[0064] It should be understood that preferred embodiments of the present disclosure can also be any combination of the dependent claims or the above embodiments with the respective independent claims.

[0065] These and other aspects of the disclosure will be apparent from and elucidated with reference to the embodiments described hereinafter.

[0066] BRIEF DESCRIPTION OF THE DRAWINGS Non-limiting and non-exhaustive examples of the present disclosure are described with reference to the following drawings, in which like reference numerals refer to like parts throughout the various views unless otherwise specified, and which are not necessarily drawn to scale. [Brief explanation of the drawings]

[0067] [Figure 1] 1 shows an example of a fixed bed reactor with different catalyst configurations in different reactor beds. [Figure 2] 1 shows an example of a sulfuric acid production plant having a fixed bed reactor. [Figure 3] 1 illustrates a block diagram of an exemplary environment having a computing device and a production plant. [Figure 4] FIG. 1 shows a flow diagram of one exemplary method for determining reactor performance for a catalyst configuration. [Figure 5] 1 illustrates an example of an input interface for determining reactor performance. [Figure 6] 1 shows results from a method for determining reactor performance. [Figure 7] 1 shows results from a method for determining reactor performance. [Figure 8a] 1 shows results from a method for determining reactor performance. [Figure 8b] 1 shows results from a method for determining reactor performance. [Figure 8c] 1 shows results from a method for determining reactor performance. [Figure 9] 1 shows a flow diagram of one exemplary method for determining plant performance for a catalyst configuration. [Figure 10] FIG. 1 shows a flow diagram of one exemplary method for optimizing catalyst configuration. [Figure 11] FIG. 1 shows a flow diagram of another exemplary method for optimizing catalyst configuration. [Figure 12] 1 shows a flow diagram of an exemplary method for monitoring and controlling a filling operation. [Figure 13] 1 illustrates a flow diagram of another exemplary method for monitoring and controlling production plant operations. DETAILED DESCRIPTION OF THE INVENTION

[0068] Detailed Description of the Embodiments FIG. 1 shows an example of a fixed bed reactor with different catalyst configurations in different reactor beds.

[0069] In the diagram of Figure 1, fixed-bed reactors 10.1 and 10.2 include reactor components: inlets 12.1 and 12.2, outlets 14.1 and 14.2, and four reactor beds 16, 18, 20, and 22 packed with catalyst material. Additional reactor components can be heat exchangers, gas quenchers, air quenchers, or absorbers. In this case, they can be catalyst extrudates containing different catalyst types. For example, the catalyst types can vary in shape and / or composition. The shape of the catalyst extrudates can affect the catalytic reaction in terms of pressure drop and geometric surface area. Shapes include, for example, pellets, tablets, rings, star-shaped rings, or quadro-rings, which are four rings joined together in a shamrock shape. Shapes can have different dimensions ranging from 3 mm to 20 mm. The composition of the catalyst extrudates can vary depending on the support material and / or active compound. The support material can affect the proximity of active sites and mechanical strength. The activating compound can influence the catalytic reaction with respect to the number of active sites and promoter composition.

[0070] Depending on the performance requirements of the plant or reactors 10.1, 10.2 and the catalyst type, the loading of reactor beds 16, 18, 20, 22 can vary. In the case of reactor 10.1 shown on the left side of Figure 1, beds 16, 18, 20, 22 are completely filled with a single type of catalyst extrudate. The volumes of catalyst beds 16, 18, 20, 22 vary throughout reactor 10.1, with the lowest bed height for bed 16 (the ignition bed) and the highest bed height for bed 22, located before outlet 14.1 along the flow direction.

[0071] In reactor 10.2, shown on the right side of Figure 1, beds 16, 18, and 20 are fully packed with a single type of catalyst extrudate, while bed 22 is not. Similar to reactor 10.1, the volumes of catalyst beds 16, 18, 20, and 22 vary throughout reactor 10.2, with the lowest bed height for bed 16 (the ignition bed) and the highest bed height for bed 22, located before outlet 14.2 along the flow direction. In contrast to reactor 10.1, the catalyst extrudates in bed 22 have a different shape than those in beds 16, 18, and 20. By using a quattro-ring geometry instead of a star-ring geometry, the catalyst composition of bed 22 can be reduced by 30%, as indicated by reference numeral 24, for constant performance, such as pressure drop, conversion, and yield. In this way, the catalyst extrudate loading can be reduced to conserve catalyst material while operating under constant conditions. Reducing the required catalyst material allows for more sustainable operation. To enable such modes of operation while adhering to reactor and plant performance requirements, it would be beneficial to provide plant operators with optimal catalyst configurations that meet environmental and technical performance requirements.

[0072] The catalyst configurations mentioned herein are merely examples and should not be limiting. They can vary in terms of catalyst type and / or volume for a single bed or throughout the bed. The type can vary in terms of composition and / or shape for a single bed or throughout the bed. Catalyst configurations can include a number of more complex configurations, with mixed or layered configurations per bed and / or different configurations throughout the bed.

[0073] FIG. 2 shows an embodiment of a sulfuric acid production plant 30 having a fixed bed reactor 34 . One industrial process involving a fixed-bed reactor 34 is the production of sulfuric acid. Sulfuric acid is obtained by oxidizing sulfur dioxide (SO2) to sulfur trioxide (SO3) and subsequent hydrolysis in a catalytic / double catalytic process. In this process, molten sulfur is burned in air in a furnace 32, releasing the SO2 into the fixed-bed reactor 34. In the fixed-bed reactor 34, the SO2 is oxidized to form SO3 by feeding the air over a vanadium-containing catalyst in multiple successive adiabatic beds. The SO2 content of the feed gas is typically in the range of 0.01% to 50% by volume, and the O2 / SO2 ratio is in the range of 0.5 to 5. The preferred oxygen source is air. A portion of the sulfur dioxide reacts in each bed, and the gas is cooled between each bed (catalytic process). Therefore, the already formed SO3 can be removed from the gas stream by intermediate absorption to achieve a higher overall conversion rate (double catalytic process). The reaction occurs in the temperature range of 340°C to 680°C, depending on the bed, with the maximum temperature decreasing as the number of beds increases due to the decreasing SO2 content. The sulfur trioxide is then fed to absorber 36, where concentrated sulfuric acid is released through the outlet of absorber 36.

[0074] Sulfuric acid production is just one example of a possible production plant with a catalytic reactor. Additional catalytic reactor configurations with different types of catalysts play a role, including catalysts for the selective hydrogenation of alpha methylene styrene (AMS) to cumene, phenol hydrogenation, the selective hydrogenation of phenol to cyclohexanone, etc.

[0075] FIG. 3 illustrates a block diagram of one example of a suitable computing environment 40 in which aspects of the present technology may be implemented.

[0076] The distributed computing system 40 includes a catalyst computing system 42 having a storage device or database 48, e.g., of reactor components of a reactor model; a plant model computing system 44 having a storage device or database 50, e.g., of plant components of a plant model; a network 50 for enabling communication; and a production plant system 46 for operating the plant. The storage devices 48, 50, 54 may be, for example, persistent or non-persistent data storage devices. They may be configured to store plant data from one or more production plants or laboratory-scale plants. The storage devices 48, 54 may 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 plant models, or one or more digital representations of a production plant. The methods disclosed herein may be implemented in a cloud-based model execution environment with a web-based graphical user interface.

[0077] The computing device may be configured to execute instructions to provide reactor performance, plant performance, catalyst configuration, or operating conditions. The distributed computing system 40 may further be configured to execute instructions to provide a reactor model based on catalyst type-dependent kinetic parameters, determine kinetic parameters based on catalyst type-dependent historical data, determine reactor or plant performance based on the reactor model, or determine an optimal catalyst configuration to reach a target performance for the reactor or production plant.

[0078] The catalyst computing system 42, the plant model computing system 44, and the production plant system 46 may be connected via an external network 51 to transfer data between components of the distributed computing system 40. For example, a client device may trigger a determination of an optimal catalyst configuration via the distributed computing system 40. The distributed computing system 40 may provide the determined catalyst configuration to the client device or directly to the production plant to trigger the loading of a catalytic reactor. Similarly, during production, operating conditions may be provided in relation to the catalyst configuration for optimizing, monitoring, or controlling the production plant.

[0079] In this way, an optimal catalyst configuration that meets the technical performance requirements of the production plant can be provided, and the reactor / plant model can be further improved based on operating conditions from the production plant. This makes it possible to analyze the performance of catalyst configurations in a fixed-bed reactor, for example, for gas-phase sulfuric acid production. The system and method make it possible to determine a catalyst configuration that achieves the technical performance requirements of the production process. Various catalyst configurations can be compared to determine the optimal catalyst configuration required for a fixed-bed reactor in an industrial production setting.

[0080] FIG. 4 shows a flow diagram of one exemplary method for determining reactor performance for a given catalyst configuration.

[0081] In a first step, reactor data related to reactor layout and operation, such as bed layout, temperature, pressure, or inlet composition, is provided. Such data may be provided via any computing device from a client device over a network. The user may specify the reactor system, for example, reactor geometry, number of fixed beds, reactor inlet composition, inlets to each individual fixed bed, such as inlet flow rates, inlet temperature, and, if more than one step is present, processing steps between fixed beds, such as heat exchangers. In another embodiment, the reactor data may be provided by the computing device accessing a storage device configured to store the reactor data.

[0082] In a second step, at least one catalyst configuration for the reactor, including catalyst type and / or volume, is provided via catalyst configuration data. Catalyst types may be represented in a two- or more-dimensional data set indicating catalyst geometry and catalyst composition for each reactor component, e.g., per reactor bed. At least one catalyst volume for each catalyst type may be determined based on the reactor layout. The catalyst configuration data may be provided from a client device or any computing device 42, 44, 46 via network 50. A user may specify catalyst types, including expected stacking configurations, for each reactor component or within each component.

[0083] In a third step, kinetic parameters for each catalyst type may be selected. Such kinetic parameters may be determined from historical experimental data or historical plant operating data for each catalyst type. In particular, the kinetic parameters may be determined from experimental data or plant operating data for each catalyst composition and / or geometry. The selection of kinetic parameters may further be based on the production plant type. The production plant type may refer to the type of reaction the catalyst catalyzes, the requirements of the production plant, or any other suitable indicator for the production plant.

[0084] In a fourth step, a reactor model for the 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 separately in a database. The catalyst type can be attached as metadata to the kinetic parameters associated with each catalyst type. Based on the provided catalyst type, appropriate kinetic parameters can be selected. Alternatively, a parameterized reactor model can be stored in a database. The catalyst type, e.g., composition and / or geometry, can be attached as metadata to the reactor model. Based on the provided catalyst type, an appropriate reactor model can be selected. In such an embodiment, steps 3 and 4 would be replaced with a step of selecting a reactor model associated with the provided catalyst type.

[0085] The reactor model may include a system of differential algebraic equations that describe the change in state variables along the reactor axis (length). The differential equations may represent mass, energy, and moment balances. Additional algebraic equations may be constitutive equations that describe reaction characteristics, such as reaction rates and thermodynamic properties. Kinetic parameters may be related to the reaction kinetics of the reactor model.

[0086] The reactor model can be based on a system of differential algebraic equations (DEs) that describe, for example, the changes in mass, energy, and momentum that occur in the reactor during a catalytic reaction, such as the oxidation of sulfur dioxide. Such DEs are described, for example, in O. Levenspiel, Chemical Reaction Engineering, 3rd ed. Wiley, 2019; S. Li, F. Xin, and L. Li, Reaction engineering. Butterworth-Heinemann, 2017. This is merely an example and should not be considered limiting.

[0087] DE systems can use thermodynamics and corresponding kinetics based on kinetic and equilibrium parameters that describe the reaction rate of a chemical reaction. An example of a reaction rate equation based on the results of SO oxidation over an industrial catalyst is provided, for example, in PA Soerensen, M. Moellerhoej, and KA Christensen, "New dynamic models for simulation of industrial SO 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 limiting.

[0088] The kinetic parameters may be determined experimentally from historical measurement data or from historical plant operating data for each catalyst type. The kinetic parameters in the system of differential equations may be determined, for example, by fitting the kinetic parameters to measurements that reflect the output of the differential equations. If such historical measurement data is measured at a laboratory scale, the results of such fitting may be compared to the historical plant operating data to ensure that the kinetic parameters of the kinetic model reflect the production settings. Each parameterized kinetic model or parameterization may be associated with metadata that describes the catalyst type.

[0089] Reactor performance can be determined for two or more catalyst types or combinations of catalyst types, using a different reactor model for each catalyst type. Stacking configurations can be determined with two or more catalyst types in one or a single reactor component, or with two or more catalyst types in several reactor components. Such flexibility allows for more reliable catalyst configurations, improving overall reactor performance.

[0090] In yet another embodiment, the kinetic parameters can be associated with individual catalyst components. In such an embodiment, the parameters can be selected based on the components provided by the catalyst composition. The kinetic parameters for the composition can be determined based on a weighting function, which can be a weighted average, activity weighted, amount weighted, yield weighted, conversion weighted, or yield molecular class specific weight. The parameters determined for the composition can be used in a reactor model framework. Such an embodiment allows for a more tailored determination of the catalyst configuration.

[0091] In a fifth step, reactor performance for a catalyst configuration can be determined based on the generated or selected (embodiment not shown) reactor model. Reactor performance can be determined by providing reactor data and catalyst configuration data to the reactor model. As outlined above, the reactor model can be provided based on the catalyst configuration performance. Reactor performance can include, but is not limited to, at least one or more of the following parameters: conversion, yield, operating conditions, or selectivity. Reactor performance can be determined for the reactor, for each component of the reactor, for multiple components of the reactor, or for any location within the reactor. Based on reactor models for various catalyst configurations, e.g., catalyst types, a dynamic profile of the catalytic reactor can be determined, and reactor performance can be derived. The dynamic profile or trajectory can be the trajectory (various values) that a state variable has in the reactor system. Reactor performance can include conversion or emission values, and simulated end states for deriving, for example, yield or pressure drop.

[0092] The DE of the reactor model can be solved by known numerical solvers. If solution of the DE by a numerical solver is not possible, the DE can be converted into a system of algebraic equations that can be solved numerically, for example by an appropriate discretization method.

[0093] In a sixth step, reactor performance for a catalyst configuration, e.g., at least one catalyst volume and type of reactor, may be provided. The determined reactor performance may be provided from computing device 42 to a client device via network 500. The client device may include a user interface, and the determined reactor performance may be displayed to an operator who is loading the reactor. In other embodiments, multiple or all steps may be performed on a single computing device, such as a client device.

[0094] 5 shows an input interface for determining reactor performance that can be used in the methods described herein. This example shows an input mask for a cylindrical fixed-bed reactor. However, this is not limiting and any reactor geometry can be used.

[0095] Reactor data specifying the reactor geometry 52 may be provided by the user. For fixed bed reactors, the number of beds and free bed area 55 and height 56 ​​may be provided for the reactor or per bed. The bed area may further be specified for a solid cylinder with one diameter for a circular bed, or for a hollow cylinder with an inner and outer diameter for a circular bed. Furthermore, the inlet gas 58 may be specified in terms of total gas flow rate and gas composition. Additionally, the inlet temperature and pressure 60 may be provided.

[0096] Catalyst data 64 may be provided by a user specifying, for example, catalyst composition per bed 66 by brand name, composition identifier, or individual components, catalyst geometry per bed 68, and catalyst volume per bed 70. Catalyst volume 70 may be determined based on reactor data, particularly bed volume. In such cases, catalyst volume specification may not be required.

[0097] Aging factors 72 for each bed, inlet temperatures 60 for each bed, and inlet pressures 60 for each bed may be provided. Inlet gas 58 for sulfuric acid production may be provided in this example. Reactor processing components after each bed 62 may be provided.

[0098] 6, 7 and 8 show results from a method for determining reactor performance for an exemplary performance of a reactor in a sulfuric acid production plant.

[0099] The top graph 80 in Figure 6 shows mole fraction versus bed length for each bed and each molecule. The second column on the left shows volumetric flow rate per bed versus bed length 82, and the right shows temperature per bed versus bed length 84. The third column on the left shows pressure per bed versus bed length 86, and the right shows pressure drop per bed versus bed length 88.

[0100] 7 shows a tabular output of reactors in a sulfuric acid production plant, including the final SO concentration in the outlet stream and key performance. The key performance per bed shown here is the total conversion, SO content, cumulative HSO production, HSO production per bed, and pressure drop. Other reactor performance may be the inlet and outlet temperatures per bed.

[0101] Figures 8a, 8b, and 8c show comparative plots for different inputs in terms of catalyst configuration, including catalyst type and catalyst volume. Here, two configurations with different catalyst volumes were selected. In Figure 8a, conversion and SO2 emissions are compared for the different catalyst configurations. In Figure 8b, the outlet temperature and temperature difference across the bed are shown. In Figure 8c, capacity and H2SO4 production are compared. For the two different catalyst configurations selected here, the main differences lie in reactor capacity, conversion, and SO2 emissions. For Configuration 1, the capacity is higher than Configuration 2, but the conversion, SO2 emissions, and H2SO4 production are similar.

[0102] FIG. 9 shows a flow diagram of one exemplary method for determining plant performance for a catalyst configuration.

[0103] In a first step, a plant model including catalyst configuration data and reactor data is provided. The plant model can be related to a process model of the production plant as input to a flowsheet simulation. The flowsheet simulation can solve energy and material 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, reactor performance for at least one catalyst configuration is determined based on the reactor model. In a fourth step, the determined reactor data for at least one catalyst configuration is provided. In a fifth step, plant performance is determined based on the reactor data. 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, reactor-based plant performance is provided. This allows the catalyst configuration to be directly tailored to a specific plant and the resulting plant performance.

[0104] FIG. 10 shows a flow diagram of one exemplary method for optimizing catalyst configuration. In the first and second steps, reactor data and target reactor performance may be provided. Such data may be provided from a client device or any computing device 40, 42, 44 over a network. A user may specify the reactor system, for example, the reactor geometry, the number of fixed beds, the inlets to each individual fixed bed, e.g., inlet flow rate, inlet temperature, and, if more than one fixed bed is present, the various process steps between the fixed beds. In another embodiment, the reactor data may be provided by the computing device 40, 42, 44 accessing a storage device that stores the reactor data.

[0105] In the third step, one or more catalyst configurations can be initiated, including catalyst type and volume. Such initiation includes 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 in each bed. Catalyst volumes can be automatically initialized based on reactor specifications. Catalyst types can be predetermined or dynamically selected depending on reactor data.

[0106] In a fourth step, reactor performance can be determined based on the catalyst configuration. In a fifth step, the distance between the target reactor performance and the determined target performance can be determined. In a sixth step, the distance to, for example, a predetermined stopping criterion is determined and checked. If the stopping criterion is not met, the process is repeated using a different catalyst type i+1 and catalyst volume i+1. For one or more catalyst types i+1 and catalyst volumes i+1, the reactor performance and its distance from the target reactor performance are determined. For two or more catalyst types and for two or more catalyst volumes associated with the catalyst types, performance parameters are determined until the stopping criterion is met. In a final step, the performance target catalyst type and catalyst volume are output, optionally together with the target reactor performance.

[0107] Based on a kinetic model of the DE system and various catalyst types, the optimal catalyst type and associated volume are determined through the solution of an optimization problem. In a fixed-bed reactor, the catalyst volume or amount in each bed, catalyst shape, and stacking configuration can be determined. In this way, the specifications of, for example, a sulfuric acid reactor system can be met.

[0108] In other embodiments, different optimization problems can be solved. For example, other variables can be optimized. One practically relevant example can be related to catalyst replacement of a reactor component, e.g., a bed. In cases where only one component carrying catalyst is replaced, the aging of the other components can be taken into account, and optimization of the catalyst configuration can be performed only for the one component whose catalyst is to be replaced, while taking into account the influence of the remaining components. For example, an aging factor can be included in the reactor model for the unchanged component. Such an aging factor can be determined from historical measurement data or can be given by an average value.

[0109] In the embodiments described herein, the target reactor performance can be determined by iteratively determining the reactor performance for different catalyst types and catalyst volumes until the objective function reaches a target objective representing the target catalyst type and associated target catalyst volume. Non-iterative methods for optimization can also be used. In such cases, the target performance can be determined, for example, for different catalyst types, catalyst volumes, and target objectives in a multidimensional map of their respective performances. The target objectives can then be searched within this multidimensional space to determine a target objective representing the target catalyst type and associated target catalyst volume. In both cases, the target objective can be determined based on local optimization methods, global optimization methods, metaheuristic methods, or a combination of these methods, providing a local, global, or statistical target catalyst type and associated target catalyst volume. The objective function can be based on reactor power, reactor output composition, catalyst performance, or reactor profitability.

[0110] In another embodiment, the method may include, in a first step, providing a digital representation of the production plant based on the production plant layout and target performance parameters. The digital representation is related to a process model of the production plant input to a flowsheet simulation. The target performance parameters may be related to one or more of the following parameters, but are not limited to: product output, product output composition, energy usage, and maintenance intervals. In a second step, reactor performance, for example, for at least one catalyst volume, is determined based on the catalyst type. In a third step, performance parameters of the production plant may be determined based on the digital representation, reactor performance, and, for example, catalyst volume and type. Here, a flowsheet simulation may be used that solves energy and material balance equations based on chemical input parameters, unit operations, and operating conditions. In a final step, catalyst volumes, catalyst types, and associated performance parameters of the reactor and production plant are provided.

[0111] Similar to the above where optimization is performed for reactors, the optimization problem can be extended to production plants. This can be done in an iterative or non-iterative manner via target objectives and objective functions that can be based, for example, but not limited to, on production plant power output, product output composition, catalyst performance, production plant operating parameters, or production plant profitability.

[0112] FIG. 11 shows a flow diagram of another exemplary method for optimizing catalyst configuration. In a first step, a representation of a production plant and a target reactor or plant performance may be provided. In a second step, a catalyst configuration may be optimized for the target reactor or plant performance. There are multiple embodiments for such a step. For example, if reactor performance is provided, a target catalyst configuration based on the target reactor performance may be determined by any of the methods described herein and provided. For example, if plant performance is provided, reactor performance for two or more catalyst configurations may be determined by any of the methods described herein and provided, and a target catalyst configuration may be determined based on the target plant performance. In other embodiments, target performance may be provided for reactor performance and plant performance. One of these may be provided as a constraint for the optimization, and the other may define the optimization goal. In a third step, a target catalyst configuration and / or reactor and / or plant performance may be provided.

[0113] FIG. 12 shows a flow diagram of one exemplary method for monitoring and controlling a filling operation. In a first step, a target volume or catalyst fill level for the catalyst type may be provided. In a second step, the fill level of the first catalyst type may be monitored. Such monitoring may be performed by a different sensor system, such as a laser-based distance meter or a fill level indicator. In a third step, a termination signal may be provided when the monitored fill level reaches the provided fill level for the first type. In a fourth step, the filling operation for the first catalyst type may be terminated. In the following steps, steps 2 and 3 may be repeated for each catalyst type to be filled, e.g., for one reactor component or for two or more reactor components, in a staggered arrangement. Once the catalyst type is filled, the filling operation for the reactor component or reactor may be terminated.

[0114] The filling operation can be monitored by pressure drop measurements at specific stages during the filling process, for example, after filling a single reactor bed or after filling a reactor and before ramping up a production plant. For the pressure drop measurements, a test gas can be supplied to the reactor or reactor components. Such pressure drop measurements at specific stages during or after the filling process can be used to verify the fill level, for example, per reactor bed, per tube, or per reactor. In particular, in the case of multi-tubular reactors, the pressure drop can be measured for each tube. This measurement can involve measuring the flow through each tube in a single measurement or with an independent pressure drop measurement for each tube for over 10,000 tubes.

[0115] FIG. 13 illustrates a flow diagram of another exemplary method for monitoring and controlling production plant operations.

[0116] In the first and second steps, a representation of the plant and target plant and reactor performance for the catalyst configuration may be provided. In the third step, plant operating conditions may be determined or optimized and provided in the fourth step. Optionally, the plant may be monitored or controlled based on the provided plant operating conditions.

[0117] Other variations to the disclosed embodiments can be understood and effected by those skilled in the art in practicing the claimed invention, from a study of the drawings, the disclosure, and the appended claims.

[0118] For the processes and methods disclosed herein, the actions performed in the processes and methods may be implemented in different orders. Furthermore, the outlined actions are provided only as examples, and some of the actions are optional and may be combined into fewer steps and actions, supplemented with additional actions, or expanded into additional actions without detracting from the essence of the embodiments of the present disclosure.

[0119] In the claims, the word "comprising" does not exclude other elements or steps, and the indefinite article "a" or "an" does not exclude a plurality.

[0120] A single unit or device may fulfill the functions of several items recited in the claims. The mere fact that certain measures are recited in mutually different dependent claims does not indicate that a combination of these measures cannot be used to advantage.

[0121] The steps, such as providing a plant model, providing a reactor model, determining performance, generating a reactor model, etc., performed by one or more units or devices may be performed by any other number of units or devices. These steps may be implemented as program code means of a computer program and / or as dedicated hardware.

[0122] The computer program product may be 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, stored / distributed on other media, but may also be distributed in other forms, for example via the Internet or other wired or wireless telecommunications systems.

[0123] Any unit described herein may be a processing unit that is part of a computing system. A processing unit may include a general-purpose processor, a field programmable gate array (FPGA), an application-specific integrated circuit (ASIC), or any other dedicated circuit. Any memory may be physical system memory, which may be volatile, non-volatile, or a combination of both. The term "memory" may include any computer-readable storage medium, such as non-volatile mass storage. When a computing system is distributed, processing power and / or storage power may also be distributed. A computing system may include multiple structures as "executable components."

[0124] The term "executable instructions or components" refers to structures well understood in the computing arts, which may be software, hardware, or a combination thereof. For example, when implemented in software, those skilled in the art will understand that the executable component structure may include software objects, routines, methods, etc. that may be executed on a computing system. This may include both executable components in the computing system's heap or executable components on a computer-readable storage medium. The executable component structure may reside on a computer-readable medium such that when interpreted by one or more processors of the computing system, e.g., by processor threads, it causes the computing system to perform a function. Such structures may be directly computer-readable by a processor, e.g., where the executable components are binary, or may be structured to be interpretable and / or compiled to generate such a binary that is directly interpretable by a processor, e.g., whether in a single stage or multiple stages. In other examples, these structures may be hard-coded or hard-wired logic gates implemented exclusively or nearly exclusively in hardware, such as, for example, a field programmable gate array (FPGA), an application-specific integrated circuit (ASIC), or any other dedicated circuitry.

[0125] Thus, the term "executable instructions or components" is a term for structures that are well understood by those skilled in the art of computing, whether implemented in software, hardware, or a combination. Any embodiments herein are described with reference to operations performed by one or more processing units or computing devices of a computing system. When such operations are implemented in software, one or more processors direct the operation of the computing system in response to execution of the computer-executable instructions that make up the executable components.

[0126] A computing system may also include communications channels that enable the computing system to communicate with other computing systems, for example, via a network. A "network" is defined as one or more data links that enable the transmission of electronic data between computing systems and / or modules and / or other electronic devices. When information is transferred or provided to a computing system via a network or another communications connection, e.g., hardwired, wireless, or a combination of hardwired and wireless, the computing system properly considers the connection to be a carrier medium. A carrier medium may include a network and / or data links that can be used to carry desired program code means in the form of computer-executable instructions or data structures and that can be accessed by a general-purpose computing system or a special-purpose computing system, or a combination thereof. While not all computing systems require a user interface, in some embodiments, a computing system includes a user interface system for use in interfacing with a user. The user interface serves as an input or output mechanism to the user, for example, via a display.

[0127] Those skilled in the art will appreciate that the present invention may be practiced in networked computing environments having many types of computing system configurations, including personal computers, desktop computers, laptop computers, message processors, handheld devices, multiprocessor systems, microprocessor-based or programmable consumer electronics, network PCs, minicomputers, mainframe computers, cellular phones, PDAs, pagers, routers, switches, data centers, wearables such as eyeglasses, etc. The present invention may also be practiced in distributed system environments where both local and remote computing systems perform tasks that are linked, for example, through a network, by either hardwired data links, wireless data links, or a combination of hardwired and wireless data links. In a distributed system environment, program modules may be located in both local and remote memory storage devices.

[0128] Those skilled in the art will also understand that the present invention can be implemented in a cloud computing environment. A cloud computing environment can be distributed, but this is not required. When distributed, a cloud computing environment may be distributed internationally within an organization and / or have components held across multiple organizations. For purposes of this specification and the claims that follow, "cloud computing" is defined as a model that enables on-demand network access to a shared pool of configurable computing resources, such as networks, servers, storage, applications, and services. The definition of "cloud computing" is not limited to any of the many other advantages that can be obtained when such a model is deployed. The computing system in the figures includes various components or functional blocks that can implement various embodiments disclosed herein as described. The various components or functional blocks may be implemented in a local computing system or in a distributed computing system that includes elements that reside in the cloud or that implement aspects of cloud computing. The various components or functional blocks may be implemented as software, hardware, or a combination of software and hardware. The computing system shown may include more or fewer components than shown, and some of the components may be combined where circumstances permit.

[0129] Any reference signs in the claims should not be construed as limiting the scope.

Claims

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

2. 1. A method for determining plant performance of a production plant having a catalytic reactor or reactor system, the method comprising: providing a plant model comprising reactor data characteristic of the catalytic reactor or reactor system and catalyst configuration data characteristic of at least one catalyst present in the catalytic reactor or reactor system; - providing reactor performance of said catalytic reactor or reactor system determined according to claim 1 based on said reactor data and said catalyst configuration data; determining the plant performance of the production plant based on the reactor performance and the plant model; - providing said plant performance of said production plant.

3. 1. A method for providing a target catalyst configuration for a catalytic reactor or reactor system, the method comprising: - determining the reactor performance of a catalytic reactor or reactor system according to claim 1; providing one or more target performance values ​​for the catalytic reactor or reactor system, the one or more target performance values ​​representing a desired performance when the catalytic reactor or reactor system is used with the at least one catalyst present within the catalytic reactor or reactor system; - determining the target catalyst configuration based on the determined reactor performance and the provided target performance; - providing said determined target catalyst configuration.

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

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

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

7. The method of claim 6 , wherein the kinetic parameters relate to experimental data for different catalyst types.

8. 8. The method of claim 1, wherein the characteristics of the catalytic reactor or reactor system include one or more reactor components that can be filled with one of the at least one catalyst, and / or the characteristics of the at least one catalyst include a catalyst type and a volume per reactor component that is filled with one of the at least one catalyst.

9. 9. The method of claim 8, wherein an aging coefficient representing catalyst deactivation for 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 coefficient for each reactor component to the reactor model.

10. 10. The method of claim 3, wherein determining the target catalyst configuration for the provided target performance comprises an optimization routine that determines the target catalyst configuration based on an objective function reaching a target objective.

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

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

13. A computer element comprising instructions for determining reactor performance, plant performance, catalyst configuration, or operating conditions, which, when executed on one or more computing devices, performs the method of any of claims 1 to 12.

14. 12. Use of a catalyst configuration produced according to the method of any one of claims 3 to 11 for operating a plug flow reactor, for producing sulfuric acid, for monitoring a charging operation, or for operating a production plant.

15. 14. A system for determining reactor performance of a catalytic reactor, plant performance, catalyst configuration, or operating conditions of a production plant, the system comprising: a computer element according to claim 13; and one or more computing devices configured to execute the instructions contained in the computer element.

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