Computer-implemented method for producing a cad model of an apparatus, and additive manufacturing method of an apparatus

Abstract

The invention relates to a computer-implemented method for producing a CAD model for an apparatus carrying a material system, wherein the material system comprises at least two material streams, and the apparatus is a heat exchanger or a reactor for synthesising at least one product from at least one starting material of at least one material stream, chosen from the following group: tube reactor, reactor with reaction and heat exchange channels or heat exchange chambers, continuous reactor, column with at least one intermediate tray, comprising the steps of: a) inputting system parameters into CAD software, wherein the system parameters comprise mass data, thermodynamic data and / or reaction data of the material system; b) creating the CAD model, comprising a three-dimensional and multiphysical simulation of the material system; c) outputting the CAD model to an output unit, evaluation unit and / or memory unit, and d) at least one definition step by means of a program module, which is upstream of the creation of the CAD model, wherein the definition step comprises the following:  providing at least one digital spatial element,  providing digital design elements,  arranging the design elements in the spatial element,  outputting a primary model as a further system parameter; e) generating the CAD model by means of the CAD software using the primary model as a further system parameter.

Description

[0001] Computer-implemented method for producing a CAD model of a device and additive manufacturing method of a device

[0002] The invention relates to a computer-implemented method for producing a CAD model of an apparatus and an additive manufacturing method of an apparatus.

[0003] The use of additive manufacturing processes for devices, especially chemical reactors, enables almost unlimited variety and complexity for the respective technical design. However, the evaluation of a potential technical design requires complex and time-consuming calculation steps. For each design, CAD models must be generated, for example, using CAD software, which are then evaluated and, if necessary, additionally simulated and verified with regard to the respective intended use. This evaluation of a technical design, for example, with regard to strength or thermal properties, is complex due to the complexity of chemical relationships. The number of designs that can be evaluated is therefore limited.

[0004] DE 10 2015 115 409 A1 discloses a method for designing fluid-flow components with fluid spaces and a solid structure enclosing the fluid spaces. Computer-aided engineering (CAE) is used to design the topology of the components, combining flow simulation models (fluid dynamic simulations (CFD)), solid simulation models (finite element method (FEM)), and computer-aided design (CAD). DE 10 2015 115 409 A1 proposes the use of additive manufacturing processes such as laser melting, laser sintering, electron beam melting, or 3D printing to manufacture components and overcome tool limitations. The proposed method involves first optimizing the fluid space topology and then designing the solid structure enclosing the component.

[0005] The disadvantage of this method is that the large number of parameters and degrees of freedom of possible fluid space topologies, such as the number of fluid channels, geometric cross-section, course, divisions and merging of individual fluid channels, etc., require very high processor power and / or very long simulation times, especially when dealing with devices subject to high thermal or pressure loads, such as reactors for highly exothermic reactions. This means that the subsequent strength simulation (FEM) may repeatedly reject previous fluid topologies as not feasible (approvable). Furthermore, it is disadvantageous in device development, device testing, and the necessary scale-up from laboratory scale to industrial-scale components if an increase in performance and / or minor design adjustments require completely new simulations and recalculations for each step.This is all the more costly and economically disadvantageous if it requires official approvals for the manufacture or operation of such devices in each individual case.

[0006] Additive manufacturing, also known as 3D printing, enables highly complex technical designs for apparatus and containers in chemical equipment construction. It offers greater complexity and greater degrees of freedom in three-dimensional space. Thus, chemical process equipment can be extensively customized using 3D printing through targeted geometry optimization (see Capel, AJ, Rimington, RP, Lewis, MP, & Christie, SD (2018). 3D printing for chemical, pharmaceutical and biological applications. Nature Reviews Chemistry, 2(12), 422-436.).

[0007] The possibilities for optimizing process units in all three dimensions are limited by very complex computer simulations, so-called “multi-physics simulations” (see Kaya, U., Gopireddy, S., Urbanetz, N., Nopens, I., & Verwaeren, J. (2022). Predicting the hydrodynamic properties of a bioreactor: Conditional density estimation as a surrogate model for CFD simulations. Chemical Engineering Research and Design, 182, 342-359.)

[0008] Even simulating a simple reactor for a liquid-phase reaction requires the calculation of heat and mass transfer for all process fluids used, the reaction kinetics, and the heat transfer through the solid components of the reactor. Three-dimensional simulation of this simple set of equations requires very large computing power, which currently limits optimization options to a small number of usable design parameters (see Biedermann, M., Meboldt, M. (2020). Computational design synthesis of additive manufactured multiflow nozzles. Additive Manufacturing, 35, 101231).

[0009] Therefore, the need and the task are to provide an improved method with which improved CAD models of devices, especially chemical reactors, can be created in a shorter time and, in particular, to improve user guidance.

[0010] The object is achieved by a computer-implemented method for producing a CAD model for an apparatus carrying a material system according to claim 1, a production method according to claim 14 and a storage medium according to claim 17.

[0011] The computer-implemented method for producing a CAD model for an apparatus carrying a material system comprising at least two material streams, wherein the apparatus is a heat exchanger, a reactor for synthesizing at least one product from at least one starting material (educt) of at least one material stream, or a column with at least one intermediate plate, comprising the following steps: a) input of system parameters into CAD software, wherein the system parameters may include mass data, thermodynamic data, and / or reaction data of the material system; b) creation of the CAD model, comprising a three-dimensional and multi-physics simulation of the material system; c) output of the CAD model to an output unit, evaluation unit, and / or a storage unit; and furthermore d) at least one definition step by means of a program module, which precedes the creation of the CAD model, wherein the definition step comprises the following:

[0012] ■ Provision of a digital spatial element,

[0013] ■ Provision of digital design elements,

[0014] ■ Arrangement of the design elements in the room element,

[0015] ■ Output of a primary model as a further system parameter; and e) generation of the CAD model by means of the CAD software using the primary model as a further system parameter; and wherein the definition step is preceded by a program module by the creation of the CAD model, wherein the step of arranging the definition step comprises the following: ■ Selection of a defined number and / or types of design elements;

[0016] ■ First alignment step, in which the flow paths from the at least one discharge opening to at least one defined downstream inlet opening of another design element are determined between at least two design elements; and

[0017] ■ Second alignment step, in which at least some of the design elements in the spatial element, at least one spatial segment and / or at least one grid element are arranged geometrically in at least two spatial directions, in particular in three spatial directions.

[0018] Here, the reactor is taken from the following group: tubular reactor, reactor with reaction and heat exchange channels or heat exchange chambers and / or continuous reactor.

[0019] The term “additional system parameter” is to be interpreted broadly in this context and means “at least one additional system parameter”, in particular “all system parameters”.

[0020] Thus, in an advantageous embodiment, it can be provided that step a., the input of system parameters into a CAD software, takes place at least partially through the definition step or during the definition step, wherein this includes in particular the complete input of system parameters through the definition step.

[0021] In a preferred embodiment, the primary model comprises all system parameters for the CAD software and / or in the definition step the essential scope, in particular all system parameters, is entered directly and / or indirectly through the selection, arrangement and / or parameterization of at least one design element.

[0022] In this preferred embodiment, a user advantageously does not need to select and / or enter any additional system parameters for the CAD software after creating the primary model. Adopting the primary model provides the complete (input) information for computer-based operation and use of the CAD software.

[0023] In this context, "material stream" is not to be understood in a restrictive sense and refers to any fluid or fluid mixture. Likewise, "starting material" is to be understood very broadly and refers to any first substance that, as a result of a chemical and / or physical reaction, is converted into a product, either alone or together with another substance. A "starting material" is also synonymously referred to as a "reactant." This is to be understood in contrast to an "auxiliary material," which is not itself converted into a "product."

[0024] A "material system" refers to the material flow and its specific chemical-physical behavior and states. This includes rheological characteristics, mass transport, thermal characteristics, including heat development and heat transfer or heat transport across adjacent spatial elements and surfaces, and possibly also reaction kinetics. A CAD model is created primarily based on multi-physical characteristics, whereby the term "multi-physical" refers to the consideration of at least two physical quantities, such as temperature, flow velocity, and / or pressure.

[0025] The term "CAD software" refers to any computer-aided design software, especially for apparatus and reactor construction, such as NX from Siemens, FreeCAD, or other comparable software. Furthermore, "system parameters" are not to be understood as restrictive and refer to any specifications, inputs, definitions, or parameterizations used to define the task for creating a CAD model for the CAD software. The term "CAD model" refers to the calculation result and / or output format of a CAD software. Furthermore, the term "CAD model creation" refers to the program-based creation of a process-optimized digital CAD model by CAD software based on the system parameters.

[0026] In this context, “system parameters” refers to any parameter, any functional dependency, and / or mathematical relationship (algorithm) that may be advantageous for creating the CAD model and that are made available to the program module or CAD software for creating the CAD model of a device on a case-by-case basis. These include, in particular, the reaction equation of the intended chemical process, the required production capacity, and associated or derived physical, thermodynamic, and / or chemical variables, fluid dynamic variables, energy quantities and flows, as well as information on mass transport flows. Furthermore, “system parameters” include geometric specifications and dimensions of the device. At least some of the parameters represent limit values ​​with respect to which an optimum and / or improvement is to be determined. The system parameters can be provided, at least partially automatically, from databases, e.g.be retrieved from databases by the CAD software and / or specified or displayed as a report, in this case as a primary model report. Furthermore, at least some of the system parameters can be manually selected and / or automatically specified via suitable interfaces, such as a computer, monitor, and / or terminal.

[0027] The "output" of the CAD model refers to any transmission, storage, and / or display of the CAD software results, in particular the visual display on a monitor for an operator, storage as a file on a data storage device, in particular an executable program file, and / or forwarding as a file, in particular forwarding to other processing, simulation, and / or evaluation software, such as software for calculating or simulating strength, such as FEM software. Furthermore, the output can also be sent to printing software or a printing device to create a two-dimensional or three-dimensional image of the CAD model.

[0028] The evaluation software can in particular also be software that is designed as machine learning software (ML software), deep learning software (DL software) or in general as artificial intelligence software (AI) or includes such.

[0029] The output file or output format of the CAD software is, for example, a .sty file for 3D printing or display on a monitor, printer (2D, etc.).

[0030] The "spatial element" refers to a mathematically defined occupancy space, e.g., a cylinder, cube, or die, which may further comprise a grid or lattice, also called a frame or grid. Within the spatial element, a part of the apparatus, in particular a significant part of the apparatus, is arranged mathematically and geometrically (digitally). Given the infinite size of a space, the spatial element represents a reduction in dimensionality.

[0031] The "primary model" created in the definition step refers to the sum of the mathematical equations for a comprehensive or complete description of the fluid mechanics, thermodynamics, and reaction kinetics of a synthesis in a device, based on the predefined design elements and the overall reduced dimensionality. The "primary model report" is the resulting output of this primary model. The primary model report may still include unresolved or unresolved variables and / or value ranges for variables. The primary model or primary model report serves as an input value or parameter for the CAD software in the CAD creation step.

[0032] The primary model is generated in a program module or using multi-scale optimization software (MSO software) executable there. The MSO software is designed to perform physical simulations to generate an optimal technical design in the form of the primary model. Multi-scale optimization refers to the thermodynamic and geometric optimization of the technical design of the respective devices, such as a reactor or a heat exchanger, as the primary model. In the following, the term "program module" is also used synonymously with the MSO software executable there.

[0033] In other words, the program module advantageously comprises and / or is formed from an executable multi-scale optimization software (MSO software), wherein the MSO software is designed to generate the primary model through a physical simulation by means of a multi-scale optimization.

[0034] An advantageous embodiment is that the spatial element and / or a spatial segment comprises two or more grid elements or is formed from them

[0035] The "grid element" means a digital element or section of a grid (element) or grid (element) that, as a single- or multi-part mathematical formula and / or algorithm, represents and describes a three-dimensional (sub-)space of the spatial element or spatial segment. The grid element can comprise digital grid nodes that represent and describe discrete, mathematically described points within or on the grid element, which represent the defined connection points for design elements. Given the infinite number of possible grid or grid elements of a spatial element, the grid element is a reduction in dimensionality. In this case, a grid element is a geometrically smaller unit than a spatial segment, so that a spatial segment can comprise two or more grid elements.

[0036] A grid element can, in particular, comprise a group of grid nodes (grid node group), whereby the grid nodes of a grid node group are in a defined, mathematically described two-dimensional, particularly three-dimensional, dependency on one another (grid spacing) and / or on the grid element or the spatial element. For example, the grid nodes of a first grid node group can have a first grid spacing and the grid nodes of a second grid node group can have a second grid spacing. By determining the grid spacing, a possible density of the allocation with design elements can be predetermined and thus also influence the effort required to create a CAD model. The grid nodes or the group of possible, permissible grid nodes represent a reduction in dimensionality in view of the infinite number of possible points in the spatial element.

[0037] In an analogous manner, one embodiment consists in that, analogous to the grid element, the spatial element and / or the spatial segment has a defined number of grid nodes and / or grid node groups.

[0038] Advantageously, a grid element can be assigned to a longitudinal axis and / or main flow direction, which the design elements must not contradict in their respective orientation and / or from which the design elements may only deviate within a defined range with regard to their discharge branch, e.g. by 90° to 270°.

[0039] A "design element" refers to a mathematically described model of a flow section or flow unit. A design element is thus defined as a number of parameters or attributes that enable a scaled and adapted geometry, depending on a predefined set of relevant geometric parameters, such as the flow diameter and / or the length of a channel or channel section, and a set of equations that enable the estimation or calculation of key process variables, such as pressure drop, heat transfer, mass transfer, as a function of the relevant geometric parameters and boundary conditions, such as inflow rates. A design element can also comprise a channel node consisting of two or more flow channels. The design element forms and defines

[0040] - a balance boundary for thermodynamic effects, e.g. in the z-direction, the main flow direction, and transverse to this, in the radial direction (2D) and

[0041] - a geometric body with a corresponding extension (3D) in space. In particular, each individual design element can be designed as a standardized design element. "Standardized design element" means that this design element is defined and designed according to common technical rules and standards, particularly with regard to wall thicknesses, material selection, and / or manufacturing parameters, depending on pressure, temperature, stress, and / or contact media.

[0042] The major advantage of using standardized design elements is that the CAD model generated from the standardized design elements will always, or almost always, exhibit sufficient strength and safety. In particular, this makes it possible to add no or only very minimal additional (flat-rate) safety allowances for wall thicknesses, for example, to the CAD model. The device can thus be manufactured more easily and cost-effectively overall. In particular, fewer iteration steps are required to achieve the final, optimal CAD model.

[0043] Preferably, this model of a design element is transferred to the CAD software by means of the primary model, in particular automatically provided to the CAD software by the software creating the primary model and / or read in and processed by the software as a data set.

[0044] In the first alignment step, a defined number of design elements and their types are selected and an initial alignment is carried out by determining the flow paths between at least two design elements from the at least one outlet opening to at least one defined downstream inlet opening of a further design element, or by determining a flow path in a similar way from an outlet branch to an inlet branch. The aforementioned connection is preferably made via a pipe or flow element, in particular always via a pipe or flow element. In other words, a logical, functional linking of design elements is carried out in the first alignment step by assigning a specific inlet of a further design element to an outlet of one design element. In this way, the flow paths of the respective apparatus are defined without geometric specification.Preferably, all cable routes are defined in this way.

[0045] In the second alignment step as part of the arrangement, the design elements in the spatial element, at least one spatial segment and / or at least one grid element are arranged geometrically in at least two spatial directions, in particular in three spatial directions.

[0046] Advantageously, the first alignment step is an integral part of the aforementioned first sub-phase for physical-thermodynamic optimization. Furthermore, the second alignment step is advantageously part of the second sub-phase for geometric optimization.

[0047] By determining the flow paths in this way, the basic structural design of the device to be simulated or manufactured is determined in a first approximation, thus significantly limiting the complexity with regard to all potentially possible variants. The length and type of flow path also determine the residence time of the flowing substances. Furthermore, by creating the primary model, the user's specialist experience and knowledge can be incorporated in a very advantageous and well-managed manner before input into the CAD software.

[0048] In this context, "provision" is not to be understood in a restrictive sense and means the provision of corresponding data, executable program packages in an accessible data storage or data storage medium. Furthermore, provision also means the transfer of data and / or executable program packages from a data storage or data storage medium and their provision in or for the program module when using the MSO software for user-controlled and / or automated processing using the MSO software. In this context, "transferring" or "providing" a file, program package, and / or software package means that it can also be transferred in multiple parts and / or indirectly, especially after at least partial caching in a data storage.In particular, "transfer," "provision," or "provisioning" means that this is done computer-implemented using a mind, a processor, or at least one processing unit. Topology optimization (TO) is used for the arrangement of the design elements; in the context of the definition step, "arrangement" could also be referred to as topology optimization.

[0049] It has proven particularly advantageous that breaking down the process into a simple process engineering simulation, particularly the predefined design elements, provides a faster and easier way for the user to optimize the overall reactor structure (superstructure, overall topology). User guidance is simplified on the input side because more complex, three-dimensional elements can be used as a kind of preliminary design, whereas the state of the art only allows for the optimization of a small part of a (partial) geometry, e.g., after evaluating a strength simulation. This is partly due to the very high computing power required when many system parameters are changed in parallel. Furthermore, users can more easily interpret the simulated result (of a CAD model or a strength simulation) and estimate any necessary changes to individual system parameters.This is possible because changes to, for example, the parameters of the design elements and / or altered connections between the design elements allow the expert to at least make a rough estimate of the entire primary model. This also results in improved user guidance on the output side, especially of the CAD model or CAD software.

[0050] Advantageously, the data from the primary model is saved and displayed to the user, for example, in a 2D, 3D view, or in tabular format. This improved user guidance allows the user to perform a "manual" follow-up check. Thus, the display of the primary model can show the user that the program module or the MSO software, as the first "optimizer," made some channels very short, in accordance with permissible physics. The user could then see a need for changes for reasons such as safety, improved space utilization, etc. These changes can be made by the user directly in the program module to the primary model before transferring it to the CAD software, for example, by increasing the length of at least one design element or a group of design elements. Subsequently, in the next step, the 3D optimization of the spatial element can be started using the program module with the desired data (specifications).Between the upstream software steps, there is therefore the possibility of "manual" fine-tuning, which significantly improves user guidance on the input page. Advantageously, the definition step can also include the following sub-phases:

[0051] First sub-phase: Physical-thermodynamic optimization phase (first dimensionalityZ-s reduction) and

[0052] - Second sub-phase: Geometric optimization phases (second dimensionality reduction)

[0053] In the first subphase, exclusively or essentially all relevant physical and / or thermodynamic dependencies are considered and mathematically described. In the second subphase, exclusively the geometric arrangement and dependencies are considered and defined in three-dimensional space, especially in a spatial element and / or segment.

[0054] In an advantageous embodiment, before determining the flow paths of two design elements in the first alignment step, the design elements are positioned on grid nodes andZor in grid node spaces.

[0055] The arrangement can be carried out in particular via an input unit, such as a monitor, in particular a touch-sensitive monitor, in which the program module can be manipulated via functions such as drag & drop via hold.

[0056] The output of the primary model can be a file in any suitable data format or an executable software program or program product. The primary model is advantageously a file that can be imported and edited by the CAD software and / or a program package that can be executed by the CAD software. In other words, the primary model or the primary model report represents another system parameter or group of system parameters of the CAD software, which very comprehensively predefines and / or limits the variety of variants of the CAD software, thus increasing the creation speed.

[0057] Due to this very extensive pre-determination, the time required to create a CAD model can be significantly reduced, allowing even multiple CAD models to be created after interim evaluation, system parameter adjustment, and re-creation in very short periods of time, and requiring fewer or fewer iterations. Standardized design elements, in particular, enable the final, optimal CAD model to be achieved more quickly.

[0058] At the beginning of the process, the user makes a basic input (basic input step), in which, for example, the desired synthesis, the synthesis type, and, if applicable, other basic specifications and specifications are entered. These basic specifications and specifications can be used, in particular,

[0059] - the production capacity of the apparatus (output),

[0060] - permissible process data, such as material flows and their states,

[0061] - a maximum permissible reactant flow of at least one reactant,

[0062] - required sustainability values, such as permissible energy consumption and / or

[0063] - the maximum available installation space or connection points in at least one spatial direction.

[0064] These basic inputs in the basic input step are made via a suitable interface, such as a monitor, a computer and / or a control center and are usually made at least partially manually by a user.

[0065] In other words, the definition step for an advantageous computer-implemented method for creating a CAD model includes the following:

[0066] - Provision of a digital spatial element;

[0067] - Providing digital design elements;

[0068] - if necessary, provision of chemical-physical substance and / or reaction data / databases;

[0069] - Input of framework parameters into the MSO software, such as the desired chemical reaction and desired production capacity;

[0070] - First sub-phase: a) Determination of the framework parameters, e.g., the dimensions of the digital spatial element, dimensions of the installation space; b) Determination of simplifying assumptions for the boundary conditions, e.g., - Selection of a constant outside temperature at discrete locations (axial direction), e.g.:

[0071] - only radial temperature gradients,

[0072] - no heat conduction in the solid body in the axial direction, ie in the direction of flow or within the flowing mixture of substances,

[0073] - no heat influence between design elements, etc.

[0074] - no interactions between the design elements

[0075] - if necessary, further; c) Input of further framework parameters, e.g. reaction kinetics, parameters for calculating physical material properties, boundary conditions for variables such as the permissible range for the Reynolds number, available energy level of the heat exchange medium, etc.; d) Determination of the design elements to be taken into account according to the type of design element, e.g. also the maximum permissible number, such as only separation elements, number of layers for at least one reactor segment and / or as a specification for the subsequent alignment step, definition of selection options per reactor segment for the subsequent iteration and / or optimization step; e) First alignment step, comprising the respective selection of the design element types per reactor segment as part of the arrangement; f) Physical-thermodynamic optimization, e.g.

[0076] Determination of diameters, lengths, number of parallel design elements, i.e. "many small" vs. "few large" and / or determination of the combination of the selected design element types, in particular the determination of the required number of design elements per design element type per grid element and / or spatial segment; g) Feedback to the first alignment step for the iterative determination of an optimal combination of design elements; h) Output of the optimal combination as a primary model report to user (m5) m1- m4 optionally, then a1 and / or a2 (iteration).

[0077] Here, steps a) to d) of the first subphase are performed manually by the user, whereby the MSO software can, based on the selections and specifications already made, provide the user with suggestions for any necessary specifications in the same or subsequent steps. Steps e) to h) are primarily performed automatically or largely automatically by the MSO software using executable programs. Steps e) to h) are also considered automated if the MSO software prompts the user, as needed, to release, select, or make another action (decision) via an input device such as a monitor, keyboard, etc.

[0078] With regard to step d), a kind of superstructure is thus defined by always passing a kind of package of design elements to the MSO software, and the software specifies that exactly one design element type must be selected from these. These packages are arranged one after the other in the main flow direction as a kind of rough, slice-by-slice blueprint of the device from various, limited selection options.

[0079] Second sub-phase: i) If necessary, input of additional framework parameters into the MSO software, e.g., the minimum distance to be maintained between two design elements; j) Second alignment step: k) Optimization of the connection of all design element outputs with the subsequent inputs so that the boundary conditions from the first sub-phase are met and no design elements overlap, e.g., including the previously determined minimum lengths of the flow tubes, minimum distances between design element walls; l) Generation of a Python script as a primary model report for forwarding to the CAD software;

[0080] Creating the CAD model: i. Reading the primary model report in Python .py format (instruction script) or Excel file (start NX, MSO software); ii. If necessary, further manual alignments, e.g., rotation, inclination, translation in the xyz direction, other interventions without an optimization path, without feedback, using a sensor interface; iii. Saving the CAD model and / or output / display.

[0081] In this case, step a) of the second subphase is primarily performed manually by the user. Steps b) to c) of the second subphase are primarily performed automatically or largely automatically by the MSO software using executable programs. Step c) can be performed manually or automatically. Steps are also considered automated if the MSO software prompts the user, as needed, to release, select, or make another action (decision) via an input device such as a monitor, keyboard, etc.

[0082] The above-mentioned steps for generating the CAD model i) - iii) are carried out manually using the CAD software and / or can be carried out at least partially manually by the software.

[0083] In this context, “framework parameters” refers to any parameter, any functional dependency, and / or mathematical relationship (algorithm) that may be advantageous for creating (simulating) the primary model and that is made available to the program module or MSO software for creating the primary model. These include, in particular, the reaction equation of the intended chemical process, the required production capacity, and associated or derived physical, thermodynamic, and / or chemical variables, fluid dynamic variables, energy quantities and flows, as well as information on mass transport (Z-flows). Furthermore, “framework parameters” include geometric specifications and dimensions of the apparatus. At least some of the parameters represent limit values ​​with respect to which an optimum and / or improvement is to be determined. The framework parameters can be provided at least partially automatically from databases, e.g.can be retrieved from databases by the MSO software. Furthermore, some of the framework data can be manually selected and / or specified via suitable interfaces, such as a computer. Framework parameters can be partially identical to system parameters and / or system parameters can be partially derived from framework parameters, particularly based on a mathematical relationship. Framework parameters can also be parameters or parameter values ​​used to describe and / or dimension design elements.

[0084] Furthermore, at least some of the framework parameters can be manually selected and / or automatically specified via suitable interfaces, such as a computer, monitor, and / or terminal. Although the somewhat abbreviated terms "parameter," "parameter selection," "parameter provision," and similar terms are generally used herein, especially with reference to "system parameters" or "framework parameters," this should always be understood to include a "parameter range" and, primarily, a parameter value that is inserted as an absolute value or as a range of values ​​for a variable of a descriptive mathematical function.

[0085] In an advantageous embodiment, before determining the flow paths of two design elements in the first alignment step, the design elements are positioned on grid nodes and / or in grid node spaces.

[0086] In an alternative embodiment, it can be provided that the definition step is carried out by means of a program module prior to the creation of the CAD model, whereby the definition step includes in particular the following:

[0087] • Determination of a defined number of design elements in the room element and / or

[0088] • Determination of at least two room segments in the room element and a defined number of design elements in the respective room segment,

[0089] • Arrangement of the defined number of design elements in the room element and / or the at least two room segments, comprising the determination

[0090] - the spatial position of the design elements in the spatial segment,

[0091] - the alignment of mind, two design elements to each other and

[0092] - of at least one flow path between the at least two design elements, wherein the flow path can be designed in particular as a design element representing a flow element.

[0093] In this case, the “determination” can include both the selection according to type and frequency.

[0094] The space segment represents a subspace or sub-space of the space element in which a defined process step takes place, such as (pure) flow separation, flow transfer, mixing, or flow combination (merging). These process steps represent basic process steps. Furthermore, a further, defined process step can take place, such as a reaction, flow control, such as flow throttling, deceleration (residence step), acceleration, or heat exchange. These additional process steps can also be considered sub-process steps because they usually take place in addition to, and especially in parallel with, one of the aforementioned (basic) process steps.

[0095] Even if a distinction is made here between a flow segment or a flow element and the other segments or elements, this should not be understood as restrictive, since, as a rule, a substance or a mixture of substances flows as a fluid in each segment and in each element and / or each branch of an element. For example, an elongated outlet branch of a combination element, hereinafter referred to as a "combination element," functionally represents a flow element, or a group of outlet branches, for example, represents a flow segment.

[0096] In order to define discrete, distinguishable elements in this regard, it is advantageous if an inlet branch or outlet branch of an element that is not a flow element has a defined maximum extension that is a fraction of a dimension of the element or of a space enclosing the element that is not a flow element. For example, if the inlet branches of a combination element have a circular cross-section with diameters D1 and D2, where D1>D2, and the outlet branches are at an angle α to each other, the diameter of the outlet branch D3 advantageously corresponds to D1 / cos (α), and the length of the inlet branch corresponds to a maximum of D3 / 2.

[0097] An advantageous embodiment of a continuously operating flow reactor can, for example, have the following sequence of space segments:

[0098] - Inlet segment for the introduction of two or more material streams and a fluid catalyst,

[0099] - Combination segment for combining the individual material flows (educts, flowable catalyst),

[0100] - Separation segment for dividing the mixture of substances into a plurality of lines,

[0101] - Flow and reactor segment for the reaction of the flowing mixture of substances in the majority of the lines,

[0102] - Combination segment for merging the majority of the lines and - Discharge segment for discharging the mixture of substances, especially the product, from the continuous reactor.

[0103] In this case, at least the combined flow and reactor segment is advantageously also a heat exchange segment. It may be advantageous to also design the combination segment and / or the separation segment as a heat exchange segment.

[0104] Advantageously, at least between two of the aforementioned reactor segments, a flow segment is arranged in which essentially only the respective mixture of substances is passed through, if necessary in combination with a chemical reaction and / or a heat exchange.

[0105] Advantageously, a reactor segment is defined with respect to one of the following two sub-segment types:

[0106] - Full segment

[0107] - Cavity segment

[0108] In the case of a solid segment, the design elements' channels penetrate the segment. For example, in a heat exchanger segment designed as a solid segment, the design elements are accompanied by heat exchanger channels and have at least one common channel wall or a common channel wall section.

[0109] In the second case of a cavity segment, a larger interior space or section is bridged or penetrated by self-supporting pipes. For example, in a heat exchanger segment designed as a cavity segment, the design elements designed as pipes or their pipe or pipe sections are self-supporting and are surrounded by a thermal fluid that can flow freely within the interior, thus facilitating heat exchange. The pipes or pipes that penetrate the heat exchanger space can be statically optimized using bracing. This static optimization can be performed during the creation of the primary model, the CAD model, and / or as part of a FEM analysis.

[0110] Alternatively, the cavity segment can also be an open section, with the cantilevered lines bridging the section and forming at least part of a support and load-bearing structure. This embodiment can be advantageous when very little or no heat dissipation is required.

[0111] Thus, the reactor segments can advantageously also be combination segments of two or more of the reactor segments mentioned, for example, as mentioned above.

[0112] The specification and definition of a reactor segment can also be done implicitly by arranging the respective design elements or sub-design elements in the spatial element via the program module. During the arrangement in the second alignment step, the spatial position can also be defined by specifying the position of a prominent geometric element of the design element in the reactor element or a reactor segment. The geometric element can, for example, be a center point, a center of gravity, an interior center point, or an axis of a design element, which are arranged in a Cartesian system, such as a Cartesian xyz system. The position can also be a sub-area of ​​the spatial element and / or the spatial segment, such as a grid element, in which the position can occur.Furthermore, the second alignment step can also relate to a spatial area (grid element) in which one or more design elements are or must be arranged with their entire physical extent.

[0113] For example, the second alignment may consist in that all outlet branches of separation elements in a separation segment must be arranged parallel to each other and all inlet branches of combination elements of a spaced combination segment must also be aligned parallel to each other, and furthermore that all connecting flow elements, which are also reactor elements,

[0114] • must be parallel to each other and to a central reactor axis,

[0115] • may deviate from a central reactor axis by a maximum of a defined angular degree or

[0116] • that by definition only each outlet of a separating element must be connected to exactly one inlet of a combination element, without specifying the respective outlet and inlet pairs.

[0117] The variants of a reactor mentioned above as examples lead to different primary models and subsequently to simulations of the CAD software, which are of varying complexity, ascending from the first primary model to the third primary model due to the increasing degrees of freedom.

[0118] The first orientation also refers to the specific flow of the heat exchange fluid relative to the design element in the case of a heat exchange element. This can be cocurrent, countercurrent, or crossflow.

[0119] In an advantageous embodiment of the method, the discharge and inlet are defined in pairs in this way, with only flow elements being arranged between such paired discharges and inlets. In one embodiment, their course is not further defined by the primary model.

[0120] In this way, a user or the program module can, for example, make specifications based on empirical knowledge and / or a look-up table, depending on the particular reaction to be performed in the apparatus. For example, if it is known that in a highly exothermic addition reaction, such as the alkoxylation of an alkoxylate from ethylene oxide or propylene oxide, the reaction largely calms down after a very short reaction distance, thus generating only very little waste heat, the reactor section at the rear of the flow direction can be largely specified based on symmetry considerations, while the central spatial segments, which are critical due to heat generation, receive less pre-determination, allowing subsequent simulations to search for optimal solutions in a larger digital space.

[0121] The invention therefore also encompasses the use of stored look-up tables and / or trained or trainable ML software when forming the primary model, which provides primary model parameters for the creation of the primary model in a provision step, such as

[0122] - the number and type of room segments and / or design elements, if applicable in / for a specific room segment,

[0123] - the permissible degree of (pre-)determination for a space segment, e.g. due to high heat transport requirements, pressure level, pressure gradients, complex mixing tasks, etc. or other previously known requirements of the reaction in question, such as other physical, thermodynamic, process-related and / or chemical boundary conditions.

[0124] In one embodiment of the method, it can be particularly advantageous if the input of system parameters for the CAD software takes place at least partially indirectly in and / or via the program module. These system parameters, which are to be entered via or in the program module, include in particular the reaction kinetics, fluid mechanics parameters, process engineering parameters and / or geometric parameters. In this case, the reaction kinetics can include, in addition to the actual material synthesis, the energy profile, necessary or possible phase changes and / or necessary or possible pressures / pressure profiles. Via the input, the program module can, for example, provide or suggest the specification of permissible temperature ranges, pressure ranges, phase states and / or product masses as parameters on the software side.Alternatively or additionally, process-related parameters and / or geometric parameters can be entered and / or adjusted by an operator. The program module can retrieve the aforementioned parameters from a database or calculate and / or receive them using trained evaluation and analysis software, which may be configured, for example, as ML (machine learning) software, DL (deep learning) software, or AI (artificial intelligence) software. The program module itself can be configured as evaluation and analysis software and / or operate as such.

[0125] In one embodiment of the method, an advantage may be that the definition step and / or the generation of the primary model and / or the PMR is carried out by means of an MSO software and / or a program package in a universal, higher-level programming language, e.g. C++, Python or Rust.

[0126] The MSO software is designed in particular for topology optimization (TO), physical thermodynamic optimization and / or geometric optimization and advantageously has functions for element-based input and via suitable interfaces and / or input units, such as a monitor, keyboard, touch-sensitive monitor, computer mouse and / or computer joystick.

[0127] In a further embodiment of the method, an advantage may be that the provided design elements are designed as different design element types, comprising at least one pipeline or flow element and at least one of the following design element types:

[0128] - combination element, in particular T-combination element, Y-combination element or tree-combination element;

[0129] - Separator, especially T-separator, Y-separator or tree-separator or

[0130] - Mixing element as a static mixing element.

[0131] The combination element is used to combine two material streams and for this purpose has at least two inlet branches and at least one outlet branch. In a simple design that is easy to describe mathematically, the T combination element has two inlet branches and one outlet branch, with the two inlet branches each arranged at a 90° angle to the outlet branch and in alignment with each other. In an equally simple design of the Y combination element, this has two inlet branches and one outlet branch, with the two inlet branches forming an angle of 120° to 150° to the outlet branch. The tree element is analogously a multiple T or Y combination element, with three or more inlet branches and at least one outlet branch. The number of outlet branches is at least one and always one branch less than the number of inlet branches.

[0132] The separator serves to divide the material into two or more streams and has at least two discharge branches for this purpose. The flow pattern is inverted and analogous to the aforementioned combination element.

[0133] The static mixing element serves to mix substances or material flows along a flow channel, in contrast to the mixing that occurs, for example, in the combination element by merging two material flows. For this purpose, the mixing element itself is twisted, wound, and / or has flow-guiding elements in its interior, such as flow dividers, static mixing elements, flow breakers, and cross-sectional changes. The cross-sectional changes can involve changes to the geometry and / or orientation of the cross-sectional area through which the flow passes. The cross-sectional area, as the area perpendicular to the main flow direction (hereinafter referred to as the flow direction), can, for example, have a square or oval shape that is twisted around the longitudinal axis.The advantage of such a geometry, or similar geometries, is that it is very easy to describe mathematically and thus effectively simulate, while simultaneously achieving effective mixing over a short pipe path. Alternatively or additionally, the dimension of the flow-through cross-sectional area can have at least two sizes. Another special design element is a star element, which has an identical number of inlet and outlet branches.

[0134] In a further embodiment of the method, an advantage may be that at least one design element is designed as one of the following design element subtypes:

[0135] - reactor element,

[0136] - Control element, such as a throttle element or nozzle element,

[0137] - catalyst element and / or

[0138] - Heat exchange element, especially double-shell element.

[0139] In this case, the designation as “design element subtypes” means that these design elements are essentially a combination element, a separation element or a mixed element or can be described as such and additionally have the characteristics of the mentioned subtypes.

[0140] The reactor element is particularly determined by the fact that at least two material flows are brought together, analogous to a combination element, whereby at least two starting materials (educts) and / or at least one starting material and one auxiliary material are brought together so that a chemical reaction and the synthesis of a product takes place.

[0141] The control element is specifically defined by the fact that it can specifically influence the flow velocity and / or pressure of the flowing fluid, such as a throttle element (diameter reduction over a partial section), a nozzle element (diameter expansion, diffuser), etc. In this way, a user can, based on the user's existing knowledge, specifically specify the injection of a liquid substance (e.g., reactant) into a gaseous substance (mixture). This enables the user to quickly and structuredly enter essential characteristics of the device.

[0142] A catalyst element is defined by the presence of a coating acting as a catalyst on at least a portion of the internal surfaces and / or the arrangement of catalyst material in a bed, internals, or packing. Advantageously, depending on the type of arrangement, such as wall coating or internals, the required concentration of catalyst material can be specified by the user as a parameter. In this way, the user can predefine the type of reactor. This enables the user to quickly and structuredly enter essential reactor characteristics.

[0143] A heat exchange element, especially a double-shell element, is defined by its geometry allowing for optimal heat transfer or heat dissipation. A double-shell design can be advantageous, allowing a liquid substance (e.g., a cooling medium) to be used as an additional heat transfer medium.

[0144] "Product" is not to be understood in a restrictive sense and refers to any substance, including any precursor of a substance, that is formed at least temporarily from a starting material. The auxiliary substance introduced as or with the further material stream can, for example, be a flowable catalyst or a substance that creates reaction-initiating conditions.

[0145] The excipient can, for example,

[0146] ■ be an acid or alkali by means of which a pH adjustment is carried out that promotes or starts the synthesis,

[0147] ■ a solvent with a higher temperature than the material stream carrying the reactant, so that by increasing the temperature in the resulting mixture of substances a temperature level is set which promotes or starts the synthesis and / or

[0148] ■ a filler that is inert, free-flowing or conveyable for the respective synthesis and that serves, for example, to improve the rheological properties of the mixture.

[0149] In contrast to the reactor element, in which a flowable catalyst is brought into contact with at least one reactant in a flowing manner and continues to flow, a catalyst element comprises at least one immobile catalyst on a partial length or partial section of the catalyst element.

[0150] For this purpose, the stationary, immobile catalyst, particularly in the form of a catalyst coating, is arranged on a portion of the inner wall and / or on at least one stationary support element. Alternatively or additionally, the catalyst can also be arranged stationary in the catalyst element as a shaped body or bed.

[0151] Finally, a heat exchanger element is characterized by the fact that, in addition to the material flows and their inherent, introduced energy contents and / or chemical-physical mutual influence through exothermic or endothermic reactions, an external thermal influence occurs over at least a partial length through an additional heating medium or a heat exchange device. This can in particular be trace heating or trace cooling. This is preferably a flow channel in which the respective heat medium can flow, such as an aqueous or oil-containing cooling or heating medium. In one embodiment, the flow channel encloses a channel or channel branch carrying a substance mixture over at least a partial length. In an advantageous embodiment, a channel or channel branch carrying a substance mixture is completely enclosed by the heat exchange channel.

[0152] It is immediately obvious that the respective spatial segments correlate with the aforementioned design elements or sub-design elements. In particular, it is advantageous for the creation of the primary model if only the analogous design elements or sub-design elements of the same type are arranged in a spatial segment type.

[0153] Thus, using the program module or MSO software, only flow elements can be arranged in a flow segment, only combination elements in a combination segment, only separation elements in a separation segment, etc. The same applies to the other segments, combination segments, other design elements, and sub-design elements.

[0154] In this way, the creation of the primary model in the program module is accelerated, particularly by entering a defined number of design elements and sub-design elements, and the subsequent generation of the CAD model by the CAD software is greatly simplified and accelerated, as the software adopts this pre-definition as an input parameter and is thus severely limited in terms of possible variants.

[0155] This primary framework structure of the apparatus, in which the apparatus is divided into reactor elements and reactor segments, or the secondary framework structure, in which a defined number of design elements and / or sub-design elements are assigned and defined for the reactor segments, can be manually defined by an operator using an input unit based on their specialist knowledge. Alternatively or additionally, after entering initial conditions, for example, one of the two framework structures can be suggested, which can advantageously be adapted via an input unit.

[0156] The initial conditions are, for example, the chemical reaction and / or the product, based on known reactants and catalysts. Further initial conditions can be, for example, maximum external dimensions or minimum product quantities.

[0157] In a further embodiment of the method, an advantage may be that

[0158] - the output of the CAD model, in particular as a sty file, is sent to a program unit for simulating the strength of the apparatus, and where

[0159] - a strength simulation is carried out by the strength simulation program unit.

[0160] The program unit for strength simulation is preferably a finite element simulation. Strength simulation serves primarily to ensure physical feasibility based on, for example, the selected materials, external and internal mechanical loads, and thermal influences, as well as legally or officially required strength and safety requirements. In particular, a strength simulation can reveal that a potentially positive flow structure is not feasible due to strength constraints, and modified flow paths, possibly with greater spacing, must be selected to enable a correspondingly larger, safer wall thickness.

[0161] In a further embodiment of the method, an advantage can be achieved by

[0162] - Generation of a design data set for an additive manufacturing process for the physical production of the device using the CAD software and

[0163] - Outputting the design data set to a data storage unit, an output unit, and / or a program unit of a computer. Advantageously, the design data set is output to a storage unit and / or program unit of a control program of an additive manufacturing device.

[0164] Overall, the generation of models, such as the primary model, CAD model, and / or design dataset, can be performed at least partially by a computer and / or a distributed (computer) system comprising more than one computer or processor. The two or more computers of the distributed system are advantageously connected to each other via wired or wireless data transmission. The required data storage devices can be directly or indirectly part of the distributed system. In this case, the design dataset is at least partially the control dataset for the operation of the manufacturing device for the apparatus.

[0165] In a further embodiment of the method, an advantage may be that the generation of the design data set takes place at least partially in one of the following software units or program packages:

[0166] - CAD software and / or - control software for an additive manufacturing device for producing the device.

[0167] In a further embodiment of the method, an advantage may be that the design elements are predefined digital design element models that are partially mathematically described by means of a defined algorithm and mind, a defined design element parameter mind, and stored in a data memory.

[0168] In a further embodiment of the method, an advantage may be that the predefined design element model and / or the defined algorithm has a reduced dimensionality.

[0169] The primary model and / or the design elements or design element models advantageously exhibit restricted dimensionality. This restricted dimensionality particularly affects the limitation of permissible geometries, dimensions, heat and mass flows. This restricted dimensionality particularly affects the simplification of the mathematical equation(s) geometrically describing the design element (shape equations) and / or the mathematical equation(s) chemically or physically describing the material system (material equations), particularly the material equations for the mathematical description of the flow, the respective reaction, the temperature, and / or the heat transfer.

[0170] Preferably, this limited dimensionality of the design elements is transferred to the CAD software via the primary model.

[0171] On the input side, it can be advantageous as improved user guidance for the simplified, rapid creation of a CAD model if the restricted dimensionality also affects the specification of the twist and / or the degree of penetration. For example, it can be advantageous for CAD model creation and subsequent upscaling (from laboratory scale to industrial scale) if only very little or no penetration of flow elements by other design elements is permitted. Furthermore, it can be advantageous if the twist and / or wrap of two design elements is specified during primary model creation. In particular, it can be advantageous in an analogous manner if the penetration, twist and / or wrap of a design element, such as a reactor element, a combination element, or a separating element, is specified with the subtype of a heat exchange element with regard to the geometry of the heat exchange channel.In order to achieve sufficient design freedom for creating a CAD model while simultaneously limiting the dimensionality, it can be advantageous to specify the degree of wrap (min.-max.) of a flow branch of a design element, in particular in the range of at least 180° to 360° and / or at least a common partition wall, in the case of non-circular flow branchesZ-channels.

[0172] Advantageously, the design elements and the primary model derived from them facilitate official approval processes because, thanks to the comparable primary model, similar devices of different sizes or performance classes are structurally more similar to one another, even in their final design based on a CAD model. For example, the technical design of a very small laboratory reactor (continuous, a few liters / hour) for a highly exothermic reaction with a multiple internal interwoven channel structure for the reaction mixture and heat exchange medium cannot be transferred to an industrial-scale reactor (several tons / day). By using comparable design elements and the comparable primary model, transferability in the event of size changes, for example, is much easier. The limited dimensionality also entails limited parameterization, so that, for example,

[0173] - only round, square, rectangular or oval cross-sections are permitted as cross-sections of a pipe or duct, i.e. geometries that can be described by a small number of parameters,

[0174] - no penetration by another element is permitted as a connection and / or

[0175] - relative to the grid element and / or a main axis, no or only limited variance is permitted with regard to changes in the flow direction and / or the flow cross-section.

[0176] A further advantageous embodiment of the method provides that in the definition step, at least, a sensor mount or at least a group of sensor mounts is determined. The determination of a sensor mount advantageously includes the specification of the sensor or sensor type and / or the measurement location.

[0177] In a further embodiment of the method, an advantage may be to provide the following:

[0178] - a manufacturing step of a device based on the CAD model or the design data set as additive manufacturing of the device;

[0179] - a test step, wherein in the test step the manufactured apparatus is operated for at least a period of time, in particular is operated as intended, and sensor data is recorded by means of at least one sensor and transmitted to an evaluation unit, and wherein in

[0180] - an evaluation step using the evaluation unit, the recorded sensor data are evaluated and based on the result of the evaluation, the CAD model of the manufactured and tested device

[0181] - is defined as final,

[0182] - is defined as partially meeting the requirements and / or

[0183] - mind, a parameter is changed and / or mind, one of the generations and / or one of the subsequent steps is carried out again.

[0184] In an advantageous embodiment of an iterative development and / or production of the apparatus, it can be provided for

[0185] - at least, a test step of the apparatus to be manufactured shall provide a sensor holder and / or a first group of sensor holders, and

[0186] - to provide a different sensor mount and / or a different group of sensor mounts for at least one subsequent test step and / or for the apparatus defined as final. It can be particularly advantageous and accelerate the creation of the final CAD model and the manufacture of the apparatus if a smaller number of sensor mounts are required for the apparatus defined as final.

[0187] Thus, during the iterative creation of the final CAD model, a somewhat excessive number of sensors can be provided in an initial phase, as a precautionary measure and for maximum safety, until sufficient certainty regarding the technical design of the device has been empirically achieved. According to this embodiment, only those sensors necessary for the safe operation and control of the device are provided for the final CAD model, which forms the basis for the manufacturing data set.

[0188] In this context, "as intended" means that the device is operated under the chemical and physical conditions, including the actual chemical reaction, that are intended and / or expected for its intended purpose. However, the device can also be operated "unintended," for example, by flowing only a single, non-reacting fluid or mixture of substances through it in order to only detect the actual heat transfer from the reaction elements to the heat exchange medium and to use sensors to measure this.

[0189] An advantageous method may consist in assigning a defined, adapted suitability as final suitability to an apparatus that was not defined as final in the test step within the scope of this test step or a subsequent test step.

[0190] In this context, "adapted suitability" means providing the relevant process and procedure parameters under which the device can be operated. This has the significant advantage that the device, already manufactured and measured using sensors, does not have to be scrapped, but can be used for appropriate, advantageous operation to manufacture products. The limited suitability can, for example, involve limiting the amount of substance (reactants) per unit of time and / or increasing heat exchange capacity.

[0191] In a further embodiment of the method, an advantage can be that at least one simulation and / or a model is evaluated and, depending on the result of the evaluation, the creation of the simulation or the model is carried out at least once more, i.e. in particular at least twice, after a targeted, automatic and / or deterministic modification of at least one parameter of a preceding (method) step of the respective simulation or the respective model, in order to improve an apparatus (100) and / or the model, in particular a CAD model, for an apparatus (100) with regard to at least one technical parameter, wherein

[0192] - the evaluated simulation is a strength simulation, a flow simulation and / or a thermodynamic simulation and

[0193] - the model evaluated is the primary model, the CAD model and / or the design data set.

[0194] Particularly in the case of such iterative, step-by-step development of devices, which may require a test phase in the laboratory or pilot plant, the (largely) restriction to the subsequent adaptation of the primary model has proven to be particularly advantageous, because it provides a user with a quick understanding of both the evaluation of the preceding iteration step and the estimation of the technical influences of optimizing adjustments to the parameters of the primary model and subsequently of the CAD model created from this by the software.

[0195] Here, "evaluation" and "at least one further implementation" mean that, for example, technical weaknesses, deficiencies, and / or risks identified by the simulation, as well as any undershooting of official or legally required limits, are addressed by the user, for example, in a further definition step, by purposefully changing a corresponding parameter of a design element and thus the primary model (second primary model) and the resulting CAD model (second CAD model). The suggestion or input of changed (at least one) parameters can also be provided automatically by the MSO software, the respective simulation software, or another suitable software or program package.Changing a parameter in a preceding process step is carried out in a targeted, automatic, and deterministic manner in that, based on the identified deficiency or weakness, a parameter is specifically changed (specified) in order to improve, in particular optimize, the respective simulation and / or the affected model with regard to precisely this deficiency or weakness. Automation can be achieved through software-based display and / or user guidance, which can, for example, be a textual or color-coded display. Advantageously, the display is provided by a textual display of the parameter to be changed and / or a suggestion (display) of the new, changed parameter.This is particularly advantageous in the view mode of the respective model-building or simulation-creating software. If a suitable software or data interface is available between the respective model-building or simulation-creating software and the MSO software, a parameter for creating an improved primary model and subsequently an improved, defect-free model and / or simulation result is used directly and specifically.

[0196] In particular, it can be advantageous if, after a CAD model has been created, it is evaluated and, if necessary, an adapted, additional primary model is created, on the basis of which a new CAD model and / or a new manufacturing data set is created.

[0197] Alternatively or additionally, after a FEM analysis, a new primary model or a new CAD model can be created, after adjusting at least one relevant parameter.

[0198] The advantage of this method according to the invention is particularly evident in such an iterative, multi-stage development and manufacturing process, in which multiple simulation and optimization steps can be performed on the purely digital data level of the primary model, CAD model, and / or FEM analysis. Additionally or alternatively, a real, non-digital device can be operated and tested. Parameter adjustments and subsequent steps can be accelerated at both levels. The operation or the operating step can thus also be a test step.

[0199] Advantageously, the method can be improved to identify advantageous measuring points for monitoring and safe operation of the device, and to provide the corresponding sensor mounts in the primary model for a test step and / or a device defined as final. This increases the safety of the final device and its operation, as well as accelerating development through significantly shortened simulation and / or model creation steps, particularly significantly shortening the creation times of the final, optimal CAD model and the resulting manufacturing data set for a device.

[0200] The invention further comprises a manufacturing method for producing an apparatus by means of an additive manufacturing method and an additive manufacturing device, wherein the additive manufacturing device is controlled by means of a design data set, and wherein the design data set is based on a CAD model that was created according to a method that is designed according to one of the aforementioned embodiments or variants.

[0201] In this context, “based” means in particular that the design data set is a direct derivation or substantial subset of the CAD model and / or was generated from it.

[0202] In one embodiment of the production process, an advantage may be that the apparatus is suitable for managing a material system with at least two material streams, in particular a reactor for synthesizing at least one product from at least one starting material (educt) and at least one material stream.

[0203] This particularly applies to material flows for highly exothermic reactions, which are often significantly oversized for safety reasons.

[0204] In a further embodiment of the manufacturing process, an advantage may be that the additive manufacturing process is a laser-induced powder melting process.

[0205] It has thus proven to be a great advantage to produce an apparatus at least partially by means of an additive manufacturing process and according to a manufacturing process according to one of the embodiments and variants mentioned herein.

[0206] This is especially true if the apparatus is a reactor taken from the following group: tubular reactor, reactor with reaction and heat exchange channels or

[0207] Heat exchange rooms, continuous reactor, column with at least one intermediate tray.

[0208] Finally, the invention also relates to a storage medium which has an executable program or program module for at least partially carrying out a computer-implemented method for producing a CAD model and / or a design data set, wherein

[0209] - the computer-implemented method is designed according to one of the embodiments or variants described herein and / or

[0210] - the design data set was generated based on the computer-implemented method according to one of the embodiments or variants described herein. The solution according to the invention is described in detail below using exemplary embodiments. They show:

[0211] Fig. 1 shows a first embodiment of the process as a block flow diagram,

[0212] Fig. 2 shows a second embodiment of the process as a block flow diagram,

[0213] Fig. 3 shows another embodiment of the process as a schematic flow diagram and

[0214] Fig. 4 in four partial representations design elements in a perspective view.

[0215] The computer-implemented method shown in Figure 1 comprises a definition step 200 for creating a primary model for an apparatus 100, an input step of system parameters 210, two data memories 250, 260, a CAD creation step 300, an input step of system parameters 310, an output step 350 of the CAD model, two gates G, a manufacturing step 400 and the creation of the manufacturing data set 401 for the manufacturing device, which in the present case is a laser-induced 3D powder bed printing process.

[0216] In the definition step 200, initial system parameters 210 are entered into an MSO software via an input module, based on which further system parameters are retrieved from the database 260. The initial system parameters 210 entered by a user are the reaction, in this case a Baeyer-Villinger oxidation, and the desired product quantities per unit of time. The MSO software is connected to the database 262, which contains and provides further relevant system parameters for creating the primary model based on corresponding dependencies.

[0217] The MSO software is also connected to the database 262, which includes a plurality of parameterizable design elements 220 (Fig. 4). The design elements 220 are predefined and allow only a very limited number of parameter changes, such as parameter changes to adjust channel diameters and channel lengths. The primary model 202, created in the definition step 200, includes complete sets of descriptive differential equations for the geometries and the intended operation of the apparatus 100, here the highly exothermic Baeyer-Villinger oxidation, where the apparatus 100 is a continuous reactor. The sets of differential equations and / or algebraic equations mathematically describe:

[0218] - the reaction kinetics,

[0219] - the internal channel structure for the respective masses of the material flows, the energy flows from released energies from the exothermic reaction and the energies to be dissipated via WT media and

[0220] - the essential geometric external dimensions.

[0221] The sets of differential equations thus also include the predefined design elements 220 (Fig. 4) and their arrangement in a spatial element 250, as well as spatial segments 252 and / or defined grid nodes 254 therein.

[0222] In the present embodiment of the method, a part of the input step of first system parameters 210 in the definition step 200, the manual addition and arrangement of a system-suggested number of design elements 220 in likewise suggested spatial segments 252 of a spatial element 250 (Fig. 4), is shown.

[0223] The primary model 202 is provided by the MSO software and applied by the CAD software as a system parameter in the CAD creation step 300. In the method shown in Fig. 1, a user enters further system parameters 310 via an interface (not shown) in preparation for the CAD creation step 300.

[0224] The created CAD model 302 is provided by the CAD software and transferred to the operating and control software of the manufacturing device 420, which generates a manufacturing data record based thereon in a creation step 410.

[0225] In the exemplary computer-implemented method, two decision gates (G) are provided: A first gate G1 is provided after the CAD output and evaluation step 350. If an undesirable deviation from specifications is detected in the CAD model 302 in the CAD output and evaluation step 350, this CAD model 302 is provided in whole or in part, particularly with regard to the inadmissible deviations, as system parameter 210 for a further, adapted definition step 200 or as system parameter 310 for a further, adapted CAD creation step 300.

[0226] In the second gate G2, an evaluation can be performed which, depending on the type and / or severity of the inadmissible deviation, requires the initiation of a further CAD creation step 300 or a further definition step 200 with a subsequent CAD creation step 300. In the example shown, an inadmissible deviation regarding equipment strength is again fed to the CAD creation step 300 through the second gate G2, while all other insufficient or borderline deviations are again fed to the definition step 200 as subsequent, supplementary simulation parameters. This is followed by a new CAD creation step 300.

[0227] The method according to Fig. 2, analogous to the example according to Fig. 1, comprises the following: a definition step 200 for creating a primary model for an apparatus 100, an input step of system parameters 210, two data memories 260, 262, a CAD creation step 300, an input step of system parameters 310, an output step 350 of the CAD model, Gates G, a manufacturing step 400 and the creation of the manufacturing data set 401 for the manufacturing device, which in the present case is a laser-induced 3D powder bed printing process.

[0228] In contrast to the example shown in Fig. 1, after the output step 350 of the CAD model 302, a simulation and evaluation step, in this case a FEM simulation 500, takes place, which is followed by a gate G3. Furthermore, after the manufacture of the apparatus 100n, an operating step 600 takes place, in which the apparatus 100n is operated, in particular, operated as intended or largely as intended. This operating step 600 is followed by a further gate G4.

[0229] The computer-implemented method of Fig. 2 further includes the integration of an evaluation and analysis unit 450, in which, in particular, the relevant system parameters, the primary model, the CAD model, the result data set of the FEM simulation 500, the production data set, and / or the measurement data from operating step 600 are recorded and evaluated. The evaluation and analysis unit 450 is embodied as AI software (artificial intelligence software) and can at least partially comprise a neural network or perform data analysis and result generation using a neural network. Operating step 600 thus represents a test step 460.

[0230] The evaluation and analysis unit 450 provides the result data to one or both data storage units 260, 262, as indicated by the dot-dash lines and arrows. The evaluation and analysis software 450 can also be configured and connected accordingly (not shown) to select and / or suggest system parameters in the definition step, the CAD creation step, and / or the creation step of the manufacturing data set 410.

[0231] Gates G1-4 each have analogous functions, namely, initiating the next iteration step when a target value or target value range is exceeded or undershot. Device 100n+1 is the final device, which is designed according to a target specification and does not require any further iteration steps, or whose primary model, CAD model, and production data set correspond to the target specification.

[0232] In the present case, the manufacturing data set 410 for the manufacturing device 420, the laser-induced 3D powder bed printing device, is created in the manufacturing step 400, wherein alternatively the manufacturing data set 410 is at least partially created by the CAD software as part of the CAD creation 300.

[0233] The method shown in Fig. 2 can be further developed by designing the final device 100n+1 not identical to the already functional device 100n, using an n+1 primary model, an n+1 CAD model, and / or n+1 manufacturing data set. In this case, elements, attachments, and / or, in particular, sensor mounts that were only provided (additionally) for temporary analysis and development purposes can be modified and adapted, such as a large number of measuring points and sensor mounts that are completely superfluous during normal operation. Furthermore, mechanical fastening and holding structures for external attachment can be provided for the device 100n+1, which are irrelevant for the design and would, for example, make the manufacturing step 400 more complicated and time-consuming.It is immediately apparent to a person skilled in the art and is intended that each of the aforementioned steps is carried out using a computer or by a distributed computer system or network on which software and / or program structure suitable for the respective step can be executed. The computers and the data storage devices can also be connected to each other via wired and / or wireless communication networks. The data storage devices are, in particular, non-volatile memories and can be fully or partially integrated into a computer.

[0234] Figure 3 shows an embodiment of the steps for simulating a flow tube reactor for the alkoxylation (synthesis) of an alkoxylate from the two reactants ethylene oxide (EO) in the first material stream and alkylphenol in the second material stream with premixed multimetal cyanide complex catalyst or alkali and alkaline earth metal hydroxide catalyst, comprising a definition step 200 and the CAD creation step.

[0235] The definition step 200 can be divided into two sub-phases I, II and comprises a basic input step 150 in which the aforementioned synthesis and / or its essential parameters and, if applicable, further basic inputs, such as the desired production capacity in kg / s, are determined by a user, ie entered in the program module or the MSO software there.

[0236] The further basic inputs were: material parameters to describe the thermodynamic behavior of the material system, specifications of the reactant mass flows with regard to pressure, temperature, mass flow and composition, selection of the design element types to be considered in the optimization, space element constraints, determination of the desired discretization fineness of the algebra or differential equations.

[0237] The definition step 200 is two-phase and includes in sub-phase I

[0238] - the step 240 of determining the design elements 220 by type and number, namely two separating elements 226, three combination elements 224 and seven flow elements 222;

[0239] - the step 242 of determining the dimensions of the design elements 220, shown using the example of a separating element 226, in which only the length L of the inlet branch and the identical diameter D of the outlet branches 236 are available for parameterization and

[0240] - the step 244 of arranging the design elements 220 relative to one another, so that at the end of the first stage of the definition step 200 a first metastructure of the continuous reactor is formed, in which all parameterizable dimensions of the design elements 220 as well as the assignment of outlet openings 232 to inlet openings 230 and connecting flow elements 222 are defined.

[0241] - Furthermore, the thermodynamic optimization is carried out, which is not shown in Figure 3.

[0242] In the second sub-phase II of the definition step 200, the geometric optimization takes place by arranging the aforementioned design elements 220 of the defined first metastructure in the provided cuboid spatial element 250.

[0243] The advantage is already evident here: in the subsequent CAD creation step 300, only flow elements 222, namely pipes or tubular channels, are permitted between the separating elements 226 and the combination elements 224, thus significantly reducing and accelerating the creation effort. Furthermore, no other analogous design or functional elements need to be considered during the CAD creation process.

[0244] In this case, the MSO software proposed the following five spatial segments 252: an inlet segment located on the left, a combination segment, a centrally located flow and reaction segment, and a discharge segment located on the right. Furthermore, the MSO software arranged the corresponding design elements 220 in the designated spatial segments 252.

[0245] In the present case, the flow elements 222 are longer in their longitudinal extent (x-direction) than the longitudinal extent (x-direction) of the flow segment to provide sufficient reaction time, so that a twist-free, straight connection between the separating elements 226 and the combination elements 224 is not possible. This is permissible during the creation of the primary model 202; the determination and simulation of the optimal geometry takes place subsequently during the creation of the CAD model 302. During the spatial optimization in the second stage of the definition step 200, in addition to the positioning of the design elements 220 on the grid nodes 254 of the spatial element 250 or the grid segments 252, in particular the position and orientation of supply and discharge lines can be determined in terms of their position and spatial orientation in order to take neighboring components into account if necessary.

[0246] In definition step 200, the primary model 202 is finally created, and the primary model report 204 (PMR) is prepared for adoption by the CAD software for the CAD creation step 300. The PMR 204 is a txt file and includes the solutions of the relevant equations as well as the permissible limits of the remaining variables.

[0247] In the example shown, the PMR 204 created in the program module with the MSO software already includes all the necessary input data for the creation step 300 of the CAD model 302 for the device 100, so that the MSO software transmits the PMR 204 directly to the CAD software, which creates a CAD model 302 based on this. As indicated in the right-hand frame, the CAD model 302 includes intertwined and intersecting flow elements 222, whereby these design elements 220 do not penetrate each other or change in any other internal or external geometry, since this degree of freedom is not permitted in the reduced-dimensional design elements 220.

[0248] The CAD software used in the CAD creation step 300, which creates an exportable .sty file as a CAD model 302.

[0249] In Fig. 4, three basic forms of design elements 220 are shown, the flow element 222 in part I, a combination element 224, as a Y combination element, in part II and a division element 226, as a Y division element, in part III.

[0250] Part IV shows a further dividing element 226 in the form of a T-dividing element. All design elements 220 have, according to definition, one or more inlet openings 230 and one or more outlet openings 232, so that the flow direction is determined thereby. It is understood that the design element 220 shown in Part IV, when the definition of the openings 230, 232 is inverted, represents a T-combination element, as is analogous to the design elements of Part II and III. The dividing elements 226 each have one inlet branch 234 and two

[0251] Discharge branches 236 and the combination elements 224 each have two inlet branches 234 and one discharge branch 236.

[0252] List of reference symbols

[0253] 100 devices

[0254] 150 basic input steps

[0255] 200 definition step for creating the primary model

[0256] 202 Primary model

[0257] 204 Primary Model Report (PMR)

[0258] 210 System parameter input

[0259] 220 design element

[0260] 222 Pipe or flow element

[0261] 224 Combi element

[0262] 226 Separator

[0263] 240 Step to determine the number and / or type of design elements

[0264] 242 Step to determine the dimensions of the design elements

[0265] 244 Step to determine the arrangement of the design elements to each other

[0266] 230 entrance opening

[0267] 232 Exit opening

[0268] 234 Introductory branch

[0269] 236 diversion branch

[0270] 250 room element

[0271] 252 space segment

[0272] 254 grid nodes

[0273] 260 data storage

[0274] 262 data storage

[0275] 264 Storage unit of the manufacturing device

[0276] 300 CAD creation steps

[0277] 302 CAD model 310 System parameter input

[0278] 350 CAD model output and evaluation

[0279] 400 manufacturing steps out of 100

[0280] 410 Creation of production data record

[0281] 420 manufacturing device

[0282] 450 evaluation unit

[0283] 460 test step

[0284] 500 FEM simulation / analysis

[0285] 600 operation of 100

[0286] D Diameter

[0287] L Length

Claims

Claims 1 . Computer-implemented method for creating a CAD model (302) for an apparatus (100) carrying a material system, wherein - the material system comprises at least two material flows and - the apparatus is a heat exchanger, a reactor for synthesizing a product from a starting material, a material stream, or a column with an intermediate plate, the reactor being taken from the following group: tubular reactor, reactor with reaction and heat exchange channels or heat exchange chambers, and / or continuous reactor, comprising the steps: a. input of system parameters into CAD software (200); b. creation of the CAD model (302), comprising a three-dimensional and multi-physical simulation of the material system; c. output of the CAD model (302) to an output unit, evaluation unit, and / or a storage unit (260, 262); characterized by d. a definition step (200) by means of a program module, which precedes the creation of the CAD model, the definition step comprising the following: i. provision of a digital spatial element (250), ii. provision of digital design elements (220), iii.Arrangement of design elements in the spatial element (250), iv. Output of a primary model (202) as another. System parameters; e. Generation of the CAD model (302) by means of the CAD software using the primary model (202) as a further system parameter, and wherein the definition step (200) is preceded by the program module by the creation of the CAD model (302); wherein f. the step of arranging the definition step (200) comprises the following: Selection of a defined number of design elements (220); ■ First alignment step, in which the flow paths from the at least one discharge opening to at least one defined downstream inlet opening of a further design element (220) are determined between at least two design elements (220); and ■ Second alignment step, in which at least a part of the design elements (220) in the spatial element (250), at least one spatial segment (252) and / or at least one grid element are arranged geometrically in at least two spatial directions, in particular in three spatial directions.

2. The method according to claim 1, characterized in that the program module comprises and / or is formed from executable multi-scale optimization software (MSO software), wherein the MSO software is designed to generate the primary model by a physical simulation by means of multi-scale optimization, wherein multi-scale optimization means the thermodynamic and geometric optimization of the technical design of the apparatus (100) as the primary model.

3. Method according to one of the preceding claims, characterized in that the input of system parameters for the CAD software takes place at least partially indirectly in and / or via the program module, in particular completely via the program module.

4. Method according to one of the preceding claims, characterized in that the definition step (200) and / or the generation of the primary model (202) is carried out by means of an MSO software and / or an MSO program package.

5. Method according to one of the preceding claims, characterized in that the provided design elements (220) are designed as different design element types, comprising at least one pipeline element (222) and at least one of the following design element types: - combination element (224), in particular T-combination element and / or Y-combination element; - separating element (226), in particular T-separating element and / or Y-separating element or - Mixing element as a static mixing element.

6. Method according to one of the preceding claims, characterized in that at least one design element (220) is designed as one of the following design element subtypes: - reactor element, - Control element, such as a throttle element or nozzle element, - catalyst element and / or - Heat exchange element, especially double-shell element.

7. Method according to one of the preceding claims, characterized in that - the output of the CAD model (302), in particular as a sty file, is carried out to a program unit for simulating the strength of the apparatus (100), and wherein - the strength simulation program unit carries out a strength simulation, in particular a finite element simulation.

8. Method according to one of the preceding claims, characterized by generating a design data set for an additive manufacturing process for the physical production of the apparatus (100) by means of the CAD software and Outputting the design data set to a data memory (260, 262), an output unit and / or a program unit of a computer, in particular to a memory unit (264) and / or program unit of a control program of an additive manufacturing device (420).

9. Method according to claim 8, characterized in that the generation of the design data set takes place at least partially in one of the following software units or program modules: - CAD software and / or - Control software for an additive manufacturing device (420) for producing the apparatus (100).

10. Method according to one of the preceding claims, characterized in that the mind, a design element (220) is a predefined digital design element model which is partially mathematically described by means of a defined algorithm and mind, a defined design element parameter mind, and is stored in a data memory (260, 262).

11. Method according to claim 10, characterized in that the predefined design element model and / or the defined algorithm has a reduced dimensionality.

12. Method according to one of the preceding claims, characterized by - a manufacturing step of an apparatus (100) based on the CAD model (302) or the design data set as additive manufacturing of the apparatus (100); - a test step (460), wherein in the test step (460) the manufactured apparatus (100) is operated for at least a period of time, in particular is operated as intended, and sensor data are recorded by means of at least one sensor and fed to an evaluation unit (450), and wherein in - an evaluation step by means of the evaluation unit (450) the recorded sensor data are evaluated and based on the result of the evaluation the CAD model (302) of the manufactured and tested apparatus (100) - is defined as final, - is defined as partially meeting the requirements and / or - mind, a parameter is changed and / or mind, one of the simulations and / or one of the subsequent steps is carried out again.

13. Method according to one of the preceding claims, characterized in that at least one simulation and / or a model is evaluated and, depending on the result of the evaluation, the simulation and / or the modeling is carried out at least twice, after targeted, automatic and / or deterministic modification of at least one parameter of a preceding (method) step of the respective simulation or the respective model, is carried out again in order to improve an apparatus (100) and / or the model, in particular a CAD model, for an apparatus (100) with regard to at least one technical parameter, wherein - the evaluated simulation is a strength simulation, a flow simulation and / or a thermodynamic simulation and - the model evaluated is the primary model, the CAD model and / or the design data set.

14. Manufacturing method for producing an apparatus (100) by means of an additive manufacturing method and an additive manufacturing device (420), wherein the additive manufacturing device (420) is controlled by means of a design data set, characterized in that the design data set is based on a CAD model (302) which was created according to a method according to one of claims 1 to 13.

15. Manufacturing method according to claim 14, characterized in that the apparatus (100) is suitable for guiding a material system with at least two material streams, in particular a reactor for synthesizing at least one product from at least one starting material (educt) and at least one material stream.

16. Manufacturing method according to claim 14 or 15, characterized in that the additive manufacturing method is a laser-induced powder melting process.

17. Storage medium comprising an executable program or program module for at least partially carrying out a computer-implemented method for producing a CAD model (302) and / or a design data set, characterized in that - the computer-implemented method is designed according to one of claims 1 to 12 and / or - the design data set was generated on the basis of the computer-implemented method according to one of claims 1 to 13.

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