Information processing program, information processing method, and information processing device

Abstract

An information processing device (100) selects, as a repeat unit, a space (711) from the whole of a three-dimensional model (700). The information processing device (100) detects, in the selected space (711), the presence in the x-axis direction of a pair constituted of two regions (712, 713) having surface symmetry in the arrangement of atoms and a pair constituted of two regions (714, 715) having surface symmetry in the arrangement of atoms. The information processing device (100) identifies, for example, one or more atoms for which at least a portion thereof is contained in the selected space (711), other than the atoms contained in one region (712, 715) of each of the detected pairs. The information processing device (100) narrows the search range for the adsorption position of an adsorbate by excluding the atoms contained in the one region (712, 715) in each pair. The information processing device (100) determines, for the three-dimensional model (700), the adsorption position of the adsorbate from among the one or more identified atoms.

Description

[Technical Field]

[0001] The present invention relates to an information processing program, an information processing method, and an information processing device. [Background technology]

[0002] Conventionally, there is a technique for analyzing the properties of a catalyst by performing a simulation in which an adsorbate is adsorbed onto an alloy catalyst containing atoms of different metals. For example, it is conceivable to comprehensively set combinations of the arrangement patterns of atoms of different metals in the catalyst and the adsorption positions of the adsorbate, and then perform a simulation.

[0003] In the prior art, for example, there is a technique that proposes heterogeneous catalysts based on a data set by combining microkinetic analysis based on density functional theory with generative adversarial networks. [Prior art documents] [Non-patent literature]

[0004] [Non-Patent Document 1] Ishikawa, Atsushi. “Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics.” Scientific Reports 12.1 (2022): 11657. Summary of the Invention [Problem to be solved by the invention]

[0005] However, conventional techniques have the problem of making it difficult to analyze catalyst characteristics, etc. For example, as the size of the catalyst increases, the number of combinations that need to be set increases exponentially, which increases the processing time required to analyze the catalyst characteristics, etc.

[0006] In one aspect, the present invention aims to facilitate the analysis of catalyst properties and the like. [Means for solving the problem]

[0007] According to one embodiment, an information processing program, an information processing method, and an information processing device are proposed that acquire a three-dimensional model representing the arrangement of multiple atoms forming a catalyst containing atoms of a certain metal, and if the acquired three-dimensional model is a repetition of spaces in which a certain pattern of atomic arrangement appears in a first direction, select any of the spaces in the acquired three-dimensional model in which the certain pattern of atomic arrangement appears, identify one or more atoms that are at least partially contained in any of the selected spaces, and determine, from among the one or more identified atoms in the acquired three-dimensional model, an atom to be replaced with an atom of a metal different from the certain metal, or an adsorption position of an adsorbate. [Effects of the Invention]

[0008] According to one embodiment, it becomes possible to facilitate analysis of catalyst characteristics, etc. [Brief explanation of the drawings]

[0009] [Figure 1] FIG. 1 is an explanatory diagram illustrating an example of an information processing method according to an embodiment. [Figure 2] FIG. 2 is an explanatory diagram illustrating an example of an information processing system 200. As shown in FIG. [Figure 3] FIG. 3 is a block diagram showing an example of the hardware configuration of the information processing device 100. As shown in FIG. [Figure 4] FIG. 4 is a block diagram showing an example of the functional configuration of the information processing device 100. As shown in FIG. [Figure 5] FIG. 5 is an explanatory diagram (part 1) showing an example of the operation of the information processing device 100. [Figure 6] FIG. 6 is an explanatory diagram (part 2) showing an example of the operation of the information processing device 100. [Figure 7]FIG. 7 is an explanatory diagram (part 3) showing an example of the operation of the information processing device 100. [Figure 8] FIG. 8 is an explanatory diagram (part 4) showing an example of the operation of the information processing device 100. [Figure 9] FIG. 9 is an explanatory diagram (part 5) showing an operation example of the information processing device 100. [Figure 10] FIG. 10 is a flowchart illustrating an example of the overall processing procedure. DETAILED DESCRIPTION OF THE INVENTION

[0010] DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS Hereinafter, an information processing program, an information processing method, and an information processing device according to embodiments of the present invention will be described in detail with reference to the accompanying drawings.

[0011] (An example of an information processing method according to an embodiment) 1 is an explanatory diagram showing an example of an information processing method according to an embodiment. The information processing device 100 is a computer that facilitates analysis of catalyst characteristics, etc. The information processing device 100 is, for example, a server or a PC (Personal Computer).

[0012] It has been desirable to analyze the properties of catalysts. The catalyst to be analyzed is, for example, a binary alloy catalyst containing atoms of two types of metals. The catalyst to be analyzed may also be, for example, an alloy catalyst containing atoms of three or more types of metals. Specifically, it is preferable to analyze the properties of the catalyst under various conditions related to the arrangement of atoms, the adsorption position of adsorbates, and the like.

[0013] However, there is a problem in that it is difficult to physically prepare a test catalyst that satisfies each condition related to the atomic arrangement, adsorption position of adsorbates, etc. Therefore, there is a problem in that it is difficult to analyze the properties of a catalyst under various conditions related to the atomic arrangement, adsorption position of adsorbates, etc.

[0014] Therefore, it is desirable to analyze the properties of a catalyst by performing computer simulations of the reaction or action of adsorbates on the catalyst under various conditions related to the arrangement of atoms and the adsorption position of the adsorbates.

[0015] For example, one possible method is to comprehensively set combinations of patterns of arrangement of different metal atoms in the catalyst and adsorption positions of adsorbates, and then perform a simulation for each of the set combinations.

[0016] Even with Method 1, there is a problem in that it is difficult to analyze the characteristics of the catalyst. For example, as the size of the catalyst increases, the number of combinations that need to be set increases exponentially, and the processing time required to perform the simulation also increases.

[0017] In contrast to this, method 2 can be considered, in which combinations of the arrangement patterns of different metal atoms in the catalyst and the adsorption positions of the adsorbate are randomly set, and a simulation is performed for each of the set combinations.

[0018] Even with Method 2, there is a problem that it is difficult to analyze the properties of the catalyst. For example, there is a problem that the combinations set may overlap, making it difficult to accurately analyze the properties of the catalyst. Specifically, in each of the two set combinations, the positional relationship between the atoms of each metal and the adsorbate may be substantially identical, which may result in performing a simulation that does not need to be performed.

[0019] On the other hand, method 3 can be considered, in which multiple combinations of, for example, the arrangement patterns of different metal atoms in the catalyst and the adsorption positions of the adsorbate are set without overlapping, and a simulation is performed for each of the set combinations.

[0020] Even with Method 3, there is a problem that it is difficult to analyze the characteristics of the catalyst. For example, the combinations set may be artificial, making it difficult to accurately analyze the characteristics of the catalyst.

[0021] Therefore, in this embodiment, an information processing method that can facilitate analysis of catalyst characteristics and the like will be described.

[0022] In FIG. 1, an information processing device 100 acquires a three-dimensional model 101 representing the arrangement of a plurality of atoms forming a catalyst containing atoms of a certain metal. The certain metal is, for example, a base metal that forms an alloy. For example, the catalyst initially contains only atoms of the certain metal. For example, the three-dimensional model 101 initially represents the arrangement of the plurality of atoms of the certain metal that form the catalyst in three-dimensional space.

[0023] In the following description, the information processing device 100 processes the three-dimensional model 101 so as to represent a sample of the state of an alloy catalyst suitable for a simulation. For example, the information processing device 100 searches for atoms to be substituted with atoms of a metal different from a certain metal among the multiple atoms forming the three-dimensional model 101 so as to represent the alloy catalyst. This makes it easier for the information processing device 100 to prepare a sample of the state of an alloy catalyst suitable for a simulation.

[0024] (1-1) The information processing device 100 determines whether the acquired three-dimensional model 101 is a repetition of a space in which a certain pattern of atomic arrangement appears in a first direction. The first direction is an axial direction of the three-dimensional space. The first direction is, for example, the x-axis direction. In the example of FIG. 1, the information processing device 100 determines that the three-dimensional model 101 is a repetition of a space 110 in which a certain pattern of atomic arrangement appears in the x-axis direction.

[0025] Here, since the same pattern of atomic arrangement appears in each space 110, it is considered equivalent to replace each atom present at the same position in different spaces 110 with an atom of a metal other than the given metal. Specifically, in the example of FIG. 1, it is considered equivalent to replace each atom present in range 120 with an atom of a metal other than the given metal. Therefore, when searching for a replacing atom, it is considered possible to substantially consider all of the multiple spaces 110 even if only one of the spaces 110 is focused on.

[0026] (1-2) When the three-dimensional model 101 is a repetition of spaces in which a certain pattern of atomic arrangement appears in a first direction, the information processing device 100 selects one of the spaces in the three-dimensional model 101 in which the certain pattern of atomic arrangement appears. In the example of FIG. 1, the information processing device 100 specifically selects one of the spaces 110 in the three-dimensional model 101. This allows the information processing device 100 to narrow the range in which a replacement atom is searched to one of the spaces 110. Therefore, the information processing device 100 can reduce the processing time required to search for a replacement atom.

[0027] (1-3) The information processing device 100 determines whether or not two portions having symmetry in the atomic arrangement exist in the first direction in any of the selected spaces. The symmetry is, for example, planar symmetry. In the example of FIG. 1, the information processing device 100 specifically determines that two portions 111 and 112 having planar symmetry exist in any of the spaces 110 with respect to a symmetry plane 130 perpendicular to the first direction.

[0028] Here, since the portions 111 and 112 have plane symmetry, it is considered equivalent to replace each atom present at a plane symmetrical position in each of the portions 111 and 112 with an atom of a metal other than the given metal. In the example of FIG. 1, specifically, it is considered equivalent to replace each atom present in the range 140 with an atom of a metal other than the given metal. Therefore, when searching for a replacing atom, it is considered possible to substantially consider the other even if only one of the two portions 111 and 112 is focused on.

[0029] (1-4) When there are two parts having symmetry in the arrangement of atoms, the information processing device 100 identifies one or more atoms in the three-dimensional model 101, other than atoms contained in one of the two parts, whose at least a portion is contained in either of the selected spaces. For example, the information processing device 100 identifies one or more atoms, other than atoms completely contained in one of the parts, whose at least a portion is contained in either of the selected spaces.

[0030] 1, the information processing device 100 specifically identifies multiple hatched atoms other than those included in the portion 111, at least a portion of which is included in any of the selected spaces 110. This allows the information processing device 100 to narrow down the range in which a replacement atom is searched to one or more atoms. Therefore, the information processing device 100 can reduce the processing time required to search for a replacement atom.

[0031] (1-5) The information processing device 100 determines an atom to be substituted with an atom of a metal different from the certain metal from among one or more identified atoms for the three-dimensional model 101. For example, the information processing device 100 randomly determines an atom to be substituted with an atom of a metal different from the certain metal from among one or more identified atoms for the three-dimensional model 101.

[0032] This allows the information processing device 100 to process the three-dimensional model 101 so as to represent a sample of the state of the alloy catalyst that is suitable for simulation. The information processing device 100 can make it easier to prepare a sample of the state of the alloy catalyst that is suitable for simulation.

[0033] The information processing device 100 can, for example, easily create simulation data that associates a sample of the state of an alloy catalyst with the adsorption position of an adsorbate, thereby making it easier to analyze the properties of the catalyst, etc. The adsorption position is, for example, a contact position in the three-dimensional model 101 that contacts all three of the adjacent atoms.

[0034] The information processing device 100 can reduce the number of samples of the state of the alloy catalyst used in the simulation, and therefore the information processing device 100 can reduce the processing time required to perform the simulation and analyze the properties of the catalyst.

[0035] The information processing device 100 can easily prepare samples of the state of the alloy catalyst to be used in the simulation without duplication, and therefore the information processing device 100 can easily perform the simulation and accurately analyze the properties of the catalyst.

[0036] The information processing device 100 can easily prepare random samples of the state of the alloy catalyst to be used in the simulation. Therefore, the information processing device 100 can easily avoid samples from being artificial, and can easily analyze the properties of the catalyst with high accuracy.

[0037] (1-6) The information processing device 100 creates simulation data that associates samples of the alloy catalyst state with the adsorption positions of the adsorbates. Based on the simulation data, the information processing device 100 performs a simulation regarding the reaction or action of the adsorbates with the catalyst. This allows the information processing device 100 to analyze the characteristics of the catalyst.

[0038] For the sake of simplicity, the case where the information processing device 100 determines the atom to be substituted is described here, and the case where the information processing device 100 determines the adsorption position of the adsorbate is omitted. For example, the information processing device 100 may determine the adsorption position of the adsorbate in the same way as the case where the information processing device 100 determines the atom to be substituted.

[0039] For example, similar to the case of determining the atom to be replaced, it is conceivable that the three-dimensional model 101 after replacement is a repetition of a space in which a certain pattern of atomic arrangement appears in a first direction. In this case, similar to the case of determining the atom to be replaced, it is considered equivalent to determining the same position in a different space as the adsorption position of the adsorbate. Therefore, similar to the case of determining the atom to be replaced, the information processing device 100 can narrow down the range in which to search for the adsorption position of the adsorbate, and can reduce the processing time required to determine the adsorption position of the adsorbate.

[0040] For example, similar to the case of determining the atom to be replaced, it is conceivable that, in one of the repeated spaces in the three-dimensional model 101 after replacement, there are two parts having symmetry in the atomic arrangement in the first direction. In this case, similar to the case of determining the atom to be replaced, it is considered equivalent to determining a plane-symmetric position in each part as the adsorption position of the adsorbate. Therefore, similar to the case of determining the atom to be replaced, the information processing device 100 can narrow down the range for searching for the adsorption position of the adsorbate, and can reduce the processing time required to determine the adsorption position of the adsorbate.

[0041] This allows the information processing device 100 to appropriately determine the adsorption position of the adsorbate. The information processing device 100 can, for example, determine the adsorption position of the adsorbate without overlapping. The information processing device 100 can, for example, randomly determine the adsorption position of the adsorbate. The information processing device 100 can, for example, easily create simulation data that associates samples of the state of the alloy catalyst with the adsorption position of the adsorbate, and can easily analyze the characteristics of the catalyst with high accuracy.

[0042] Here, a case has been described in which the information processing device 100 takes into consideration both the repetition of space in which the same pattern of atomic arrangement appears in the three-dimensional model 101 and the symmetry of the atomic arrangement appearing in the two parts of the three-dimensional model 101, but this is not limiting. There may also be a case in which the information processing device 100 takes into consideration only one of the repetition of space in which the same pattern of atomic arrangement appears in the three-dimensional model 101 and the symmetry of the atomic arrangement appearing in the two parts of the three-dimensional model 101.

[0043] For example, the information processing device 100 may select any one of the spaces in the three-dimensional model 101, and then identify one or more atoms at least a part of which is included in the selected one of the spaces, without considering the symmetry of the atomic arrangement. Then, for example, the information processing device 100 may determine, from among the one or more identified atoms in the three-dimensional model 101, an atom to be substituted with an atom of a metal different from the given metal. This allows the information processing device 100 to narrow down the range in which a substitution atom is searched for, and thereby reduce the processing time required to search for a substitution atom.

[0044] For example, the information processing device 100 may determine whether or not two parts having symmetrical atomic arrangements exist in a first direction in the entire space of the three-dimensional model 101, without considering repetition of spaces in which the same pattern of atomic arrangement appears. Next, the information processing device 100 may identify one or more atoms of the three-dimensional model 101 other than atoms included in one of the two parts, the atoms being at least partially included in the entire space of the three-dimensional model 101. Then, for example, the information processing device 100 may determine an atom to be substituted with an atom of a metal different from the certain metal from among the one or more identified atoms in the three-dimensional model 101. This allows the information processing device 100 to narrow down the range in which a substitution atom is searched for, thereby reducing the processing time required to search for a substitution atom.

[0045] Here, the case where the information processing device 100 operates independently has been described, but this is not limiting. For example, the information processing device 100 may also cooperate with another computer. Specifically, the information processing device 100 may also cooperate with another computer that is capable of performing a simulation. For example, a plurality of computers may cooperate to realize the functions of the information processing device 100 described above. Specifically, the functions of the information processing device 100 described above may also be realized on the cloud. The case where the information processing device 100 cooperates with another computer will be described later with reference to FIG. 2.

[0046] (An example of the information processing system 200) Next, an example of an information processing system 200 to which the information processing device 100 shown in FIG. 1 is applied will be described with reference to FIG.

[0047] 2 is an explanatory diagram showing an example of an information processing system 200. In FIG. 2, the information processing system 200 includes an information processing device 100, a simulation device 201, and a client device 202.

[0048] In the information processing system 200, the information processing device 100 and the simulation device 201 are connected via a wired or wireless network 210. The network 210 is, for example, a local area network (LAN), a wide area network (WAN), the Internet, etc. In the information processing system 200, the information processing device 100 and the client device 202 are connected via the wired or wireless network 210.

[0049] The information processing device 100 is a computer that facilitates the analysis of catalyst characteristics, etc. The information processing device 100 receives a processing request from a client device 202. The processing request includes, for example, parameters that specify the shape of the catalyst. The parameters indicate, for example, the surface shape of the catalyst. The parameters indicate, for example, two or more metals that form an alloy of the catalyst.

[0050] Based on the processing request, the information processing device 100 identifies two or more metals that form an alloy of the catalyst. The information processing device 100 sets one of the identified two or more metals as a base metal, and sets the other metals as substitution metals. Based on the processing request, the information processing device 100 identifies the shape of the catalyst. Based on the identified shape, the information processing device 100 generates a three-dimensional model that represents the arrangement of multiple atoms of the base metal that form the catalyst, assuming that the catalyst is formed only from atoms of the set base metal.

[0051] The information processing device 100 determines atoms to replace atoms of the set replacement metal in the generated three-dimensional model, similar to FIG. 1. The information processing device 100 replaces the determined atoms in the generated three-dimensional model with atoms of the set replacement metal. The information processing device 100 determines adsorption positions of the adsorbate in the three-dimensional model after the substitution, similar to FIG. 1. The information processing device 100 generates simulation data that associates the three-dimensional model after the substitution with the determined adsorption positions of the adsorbate.

[0052] The information processing device 100 transmits the generated simulation data to the simulation device 201. The information processing device 100 receives the simulation results from the simulation device 201. The information processing device 100 transmits the received simulation results to the client device 202. The information processing device 100 is, for example, a server or a PC.

[0053] The simulation device 201 is a computer for performing a simulation regarding the reaction or action of an adsorbate on a catalyst. The simulation device 201 receives, for example, simulation data from the information processing device 100. The simulation device 201 performs, for example, a simulation regarding the reaction or action of an adsorbate on a catalyst. The simulation device 201 transmits the simulation results to the information processing device 100. The simulation device 201 is, for example, a server or a PC.

[0054] The client device 202 is a computer used by a worker who wants to understand the characteristics of a catalyst. The client device 202 generates a processing request based on operational input from the worker and transmits it to the information processing device 100. The processing request includes, for example, parameters that specify the shape of the catalyst. The parameters indicate, for example, the surface shape of the catalyst. The parameters indicate, for example, two or more metals that form an alloy of the catalyst.

[0055] The client device 202 receives the simulation results from the information processing device 100. The client device 202 outputs the simulation results so that the worker can understand them. The client device 202 is, for example, a PC, a tablet terminal, or a smartphone.

[0056] Here, the case where the information processing device 100 is a device different from the simulation device 201 has been described, but this is not limiting. For example, the information processing device 100 may have the function of the simulation device 201 and may also operate as the simulation device 201.

[0057] Here, the case where the information processing device 100 is a device different from the client device 202 has been described, but this is not limiting. For example, the information processing device 100 may have the function of the client device 202 and may also operate as the client device 202.

[0058] Here, the case where the simulation device 201 is a device different from the client device 202 has been described, but this is not limiting. For example, the simulation device 201 may have the function of the client device 202 and may also operate as the client device 202.

[0059] (Example of hardware configuration of information processing device 100) Next, an example of the hardware configuration of the information processing device 100 will be described with reference to FIG.

[0060] Fig. 3 is a block diagram showing an example of the hardware configuration of the information processing device 100. In Fig. 3, the information processing device 100 has a CPU (Central Processing Unit) 301, a memory 302, a network I / F (Interface) 303, a recording medium I / F 304, and a recording medium 305. Furthermore, each component is connected to each other by a bus 300.

[0061] Here, CPU 301 is responsible for overall control of information processing device 100. Memory 302 includes, for example, a read-only memory (ROM), a random access memory (RAM), and a flash ROM. Specifically, for example, the flash ROM or ROM stores various programs, and RAM is used as a work area for CPU 301. The programs stored in memory 302 are loaded into CPU 301, causing CPU 301 to execute coded processes.

[0062] The network I / F 303 is connected to the network 210 via a communication line, and is connected to other computers via the network 210. The network I / F 303 manages the internal interface with the network 210 and controls the input and output of data from other computers. The network I / F 303 is, for example, a modem or a LAN adapter.

[0063] The recording medium I / F 304 controls reading and writing of data from and to the recording medium 305 under the control of the CPU 301. The recording medium I / F 304 is, for example, a disk drive, a solid state drive (SSD), or a universal serial bus (USB) port. The recording medium 305 is a non-volatile memory that stores data written under the control of the recording medium I / F 304. The recording medium 305 is, for example, a disk, a semiconductor memory, or a USB memory. The recording medium 305 may be detachable from the information processing device 100.

[0064] In addition to the components described above, the information processing device 100 may also include, for example, a keyboard, a mouse, a display, a printer, a scanner, a microphone, a speaker, etc. The information processing device 100 may also include a plurality of recording medium I / Fs 304 and recording media 305. The information processing device 100 may also not include the recording medium I / Fs 304 and recording media 305.

[0065] (Example of hardware configuration of simulation device 201) A specific example of the hardware configuration of the simulation device 201 is similar to the example of the hardware configuration of the information processing device 100 shown in FIG. 3, and therefore a description thereof will be omitted.

[0066] (Example of hardware configuration of client device 202) A specific example of the hardware configuration of the client device 202 is similar to the example of the hardware configuration of the information processing device 100 shown in FIG. 3, and therefore a description thereof will be omitted.

[0067] In the following description, the case where the information processing device 100 operates independently will be mainly described.

[0068] (Example of functional configuration of information processing device 100) Next, an example of the functional configuration of the information processing device 100 will be described with reference to FIG.

[0069] 4 is a block diagram showing an example of the functional configuration of the information processing device 100. The information processing device 100 includes a storage unit 400, an acquisition unit 401, a selection unit 402, an identification unit 403, a determination unit 404, an update unit 405, a simulation unit 406, and an output unit 407.

[0070] The storage unit 400 is realized by, for example, a storage area such as the memory 302 or the recording medium 305 shown in Fig. 3. In the following, a case where the storage unit 400 is included in the information processing device 100 will be described, but this is not limiting. For example, the storage unit 400 may be included in a device different from the information processing device 100, and the stored contents of the storage unit 400 may be accessible from the information processing device 100.

[0071] The acquiring unit 401 to the output unit 407 function as an example of a control unit. Specifically, the acquiring unit 401 to the output unit 407 realize their functions by causing the CPU 301 to execute a program stored in a storage area such as the memory 302 or the recording medium 305 shown in Fig. 3, or by the network I / F 303. The processing results of each functional unit are stored in a storage area such as the memory 302 or the recording medium 305 shown in Fig. 3, for example.

[0072] The storage unit 400 stores various information that is referenced or updated in the processing of each functional unit. The storage unit 400 stores, for example, parameters that specify the shape of the catalyst. The parameters indicate, for example, the surface shape of the catalyst. The parameters indicate, for example, two or more metals that form an alloy of the catalyst. The two or more metals include, for example, one base metal and one or more substitute metals. The parameters are acquired, for example, by the acquisition unit 401.

[0073] The storage unit 400 stores, for example, a three-dimensional model representing the arrangement of multiple atoms forming a catalyst. The three-dimensional model represents the arrangement of multiple atoms of a base metal forming the catalyst, assuming that the catalyst is initially formed only from atoms of the base metal. The three-dimensional model is acquired, for example, by the acquisition unit 401. The three-dimensional model is updated, for example, by the update unit 405.

[0074] The acquisition unit 401 acquires various types of information used in processing by each functional unit. The acquisition unit 401 stores the acquired various types of information in the storage unit 400 or outputs it to each functional unit. The acquisition unit 401 may also output the various types of information stored in the storage unit 400 to each functional unit. The acquisition unit 401 acquires various types of information based on, for example, a user's operation input. The acquisition unit 401 may also receive various types of information from, for example, a device different from the information processing device 100.

[0075] The acquiring unit 401 acquires, for example, parameters that specify the shape of the catalyst. Specifically, the acquiring unit 401 acquires the parameters that specify the shape of the catalyst by receiving them from another computer. Specifically, the acquiring unit 401 may acquire the parameters that specify the shape of the catalyst by accepting input of the parameters that specify the shape of the catalyst based on an operation input by a user.

[0076] The acquisition unit 401 acquires, for example, a three-dimensional model representing the arrangement of multiple atoms forming the catalyst. Specifically, the acquisition unit 401 identifies the shape of the catalyst based on parameters. Specifically, the acquisition unit 401 acquires the three-dimensional model by generating a three-dimensional model representing the arrangement of multiple atoms of a base metal forming the catalyst in the case where the catalyst is formed only from atoms of the base metal according to the identified shape. Specifically, the acquisition unit 401 may acquire the three-dimensional model by receiving it from another computer. Specifically, the acquisition unit 401 may acquire the three-dimensional model by accepting input of the three-dimensional model based on an operational input from a user.

[0077] The acquisition unit 401 may receive a start trigger to start processing by any of the functional units. The start trigger may be, for example, a predetermined operation input by a user. The start trigger may be, for example, reception of predetermined information from another computer. The start trigger may be, for example, output of predetermined information by any of the functional units. Specifically, the acquisition unit 401 may receive acquisition of a three-dimensional model as a start trigger to start processing by the selection unit 402, the identification unit 403, and the determination unit 404.

[0078] The selection unit 402 selects a space included in the three-dimensional model acquired by the acquisition unit 401 or updated by the update unit 405. The selection unit 402 determines, for example, whether the three-dimensional model is a repetition of a space in which a certain pattern of atomic arrangement appears in a first direction. For example, if the adsorption position of the adsorbate on the three-dimensional model representing the catalyst has already been determined by the determination unit 404, the atomic arrangement pattern is a pattern that includes the adsorption position of the adsorbate.

[0079] For example, when the three-dimensional model is a repetition of spaces in which a certain pattern of atomic arrangement appears in a first direction, the selection unit 402 selects any space in the three-dimensional model in which the certain pattern of atomic arrangement appears, thereby enabling the selection unit 402 to narrow down the range in which to search for atoms to be substituted for atoms of the substitution metal or adsorption positions of the adsorbate.

[0080] If the three-dimensional model is not a repetition of a space in which a certain pattern of atomic arrangement appears in the first direction, the selection unit 402 selects the entire space of the three-dimensional model, thereby enabling the selection unit 402 to appropriately set the range for searching for atoms to be substituted for atoms of the substitution metal or adsorption positions of the adsorbate.

[0081] For example, the selection unit 402 may select one of the spaces by accepting a designation of one of the spaces in the three-dimensional model based on an operational input from the user.

[0082] The identifying unit 403 identifies one or more atoms at least a part of which is included in the space selected by the selecting unit 402, from the three-dimensional model acquired by the acquiring unit 401 or updated by the updating unit 405. The identifying unit 403 determines, for example, whether or not there are two parts in the space selected by the selecting unit 402 that have symmetry in the arrangement of atoms in a first direction. For example, if the adsorption position of the adsorbate on the three-dimensional model representing the catalyst has already been determined by the determining unit 404, the symmetry is symmetry that includes the adsorption position of the adsorbate.

[0083] For example, when two parts exist, the identifying unit 403 identifies one or more atoms of the three-dimensional model other than atoms contained in one of the two parts, at least a part of which is contained in the space selected by the selecting unit 402. This allows the identifying unit 403 to narrow down the range in which to search for atoms to be substituted with atoms of the substitution metal, or adsorption positions of the adsorbate. The identifying unit 403 can appropriately identify one or more atoms as atoms to be substituted with atoms of the substitution metal, or as the range in which to search for adsorption positions of the adsorbate.

[0084] For example, when two parts do not exist, the identifying unit 403 identifies one or more atoms in the three-dimensional model that are at least partially included in the space selected by the selecting unit 402. This allows the identifying unit 403 to appropriately identify one or more atoms as atoms to be substituted with atoms of the substitution metal, or as a range for searching for adsorption positions of the adsorbate.

[0085] The identification unit 403 may identify two parts by accepting, for example, based on a user's operational input, designation of two parts having symmetry in the arrangement of atoms in a first direction in the space selected by the selection unit 402.

[0086] The determining unit 404 determines an atom to be substituted with an atom of the substitution metal or an adsorption position of the adsorbate from among the one or more atoms identified by the identifying unit 403 in the three-dimensional model acquired by the acquiring unit 401 or updated by the updating unit 405. The determining unit 404, for example, randomly determines an atom to be substituted with an atom of the substitution metal from among the one or more atoms identified by the identifying unit 403 in the three-dimensional model. In this way, the determining unit 404 can update the three-dimensional model to represent a sample of the state of the alloy catalyst suitable for simulation.

[0087] For example, the determining unit 404 determines, as the adsorption position of the adsorbate, a contact position in the three-dimensional model that contacts all three of any adjacent atoms among the one or more atoms identified by the identifying unit 403. This enables the determining unit 404 to generate simulation data that associates a sample of the alloy catalyst state with the adsorption position of the adsorbate.

[0088] The updating unit 405 updates the three-dimensional model. For example, when the updating unit 405 determines one of the one or more identified atoms to be substituted with an atom of a substitution metal different from the base metal, the updating unit 405 replaces the atom in the three-dimensional model with an atom of the substitution metal different from the base metal. In this way, the updating unit 405 can update the three-dimensional model to represent a sample of the state of the alloy catalyst suitable for simulation.

[0089] The update unit 405 generates simulation data. For example, the update unit 405 generates simulation data in which the updated three-dimensional model is associated with the adsorption position of the adsorption object determined by the determination unit 404. This enables the update unit 405 to perform the simulation.

[0090] The simulation unit 406 performs a simulation based on the simulation data generated by the update unit 405. For example, the simulation unit 406 performs a simulation regarding the reaction or action of the adsorbate on the catalyst when the adsorbate is adsorbed onto the catalyst based on the simulation data generated by the update unit 405. This enables the simulation unit 406 to perform a simulation and analyze the characteristics of the catalyst.

[0091] The output unit 407 outputs the processing result of at least one of the functional units. The output format is, for example, display on a display, printout to a printer, transmission to an external device via the network I / F 303, or storage in a storage area such as the memory 302 or the recording medium 305. In this way, the output unit 407 can notify the user of the processing result of at least one of the functional units, thereby improving the convenience of the information processing device 100.

[0092] The output unit 407 outputs, for example, the 3D model updated by the update unit 405. Specifically, the output unit 407 outputs the 3D model so that it can be referenced by a user. Specifically, the output unit 407 may transmit the 3D model to another computer. In this way, the output unit 407 can make the 3D model available externally. The output unit 407 can facilitate the generation of simulation data externally.

[0093] The output unit 407 outputs, for example, the simulation data generated by the update unit 405. Specifically, the output unit 407 outputs the simulation data so that it can be referenced by a user. Specifically, the output unit 407 may transmit the simulation data to another computer. In this way, the output unit 407 can make it possible to perform a simulation externally.

[0094] The output unit 407 outputs, for example, the results of the simulation performed by the simulation unit 406. Specifically, the output unit 407 outputs the results of the simulation so that the user can refer to them. Specifically, the output unit 407 may transmit the results of the simulation to another computer. In this way, the output unit 407 can make the results of the simulation available externally.

[0095] Here, the case where the selection unit 402 determines whether the three-dimensional model is a repetition of a space in which a certain pattern of atomic arrangement appears in the first direction has been described, but this is not limiting. For example, there may be cases where the selection unit 402 does not determine whether the three-dimensional model is a repetition of a space in which a certain pattern of atomic arrangement appears in the first direction.

[0096] Here, the case where the identifying unit 403 determines whether or not two parts having symmetry in the atomic arrangement in the first direction exist in the selected space has been described, but the present invention is not limited to this. For example, there may be a case where the identifying unit 403 does not determine whether or not two parts having symmetry in the atomic arrangement in the first direction exist in the selected space.

[0097] Here, we have described a case where the information processing device 100 includes an acquisition unit 401, a selection unit 402, an identification unit 403, a determination unit 404, an update unit 405, a simulation unit 406, and an output unit 407, but this is not limited to this.

[0098] For example, the information processing device 100 may not include any of the functions. Specifically, another computer may include any of the functions. Specifically, the other computer may include the simulation unit 406. In this case, the information processing device 100 uses any of the functional units by cooperating with the other computer.

[0099] (Example of operation of information processing device 100) Next, an example of the operation of the information processing device 100 will be described with reference to FIGS.

[0100] 5 to 9 are explanatory diagrams showing an example of the operation of the information processing device 100. In Fig. 5, it is assumed that it is desired to perform a simulation regarding the reaction or action of adsorbent 502 with respect to catalyst 501 when adsorbent 502 is adsorbed onto catalyst 501 represented by a three-dimensional model 500.

[0101] Assume that the information processing device 100 receives a processing request that includes parameters specifying the shape of the catalyst 501 and requests that a simulation be performed. The parameters indicate, for example, the surface shape of the catalyst 501. The parameters indicate, for example, two or more metals that form an alloy of the catalyst 501. The system of the catalyst 501 is assumed to be subject to periodic boundary conditions. Specifically, the system of the catalyst 501 is assumed to be subject to periodic boundary conditions in the x-axis direction and the y-axis direction.

[0102] Therefore, the information processing device 100 determines whether it is preferable to perform a simulation in terms of how different metal atoms are arranged in the catalyst 501 and how the adsorbate is adsorbed, as described below, and generates simulation data. Next, we move on to the description of FIG. 6.

[0103] 6, the information processing device 100, based on a processing request, identifies a step structure as the surface structure of the catalyst 501. The surface structure may be a kink, an adatom, a vacancy, or the like. In the step structure, the adsorption position of the adsorbate is limited to, for example, the upper part of the catalyst 501. Based on the processing request, the information processing device 100 identifies two or more metals that form an alloy of the catalyst 501. The information processing device 100 sets one of the two or more metals as a base metal and sets each of the other metals as a substitution metal.

[0104] For example, two or more substitution metals may be present. In the following explanation, the case where there are two substitution metals will be described. In addition, the first substitution metal may be referred to as the "first substitution metal," and the second substitution metal may be referred to as the "second substitution metal."

[0105] The information processing device 100 generates a three-dimensional model 600 corresponding to a catalyst 501 formed only from atoms of the set base metal. The three-dimensional model 600 represents the arrangement of multiple atoms in the catalyst 501. A graph 610 shows the three-dimensional model 600 from the z-axis direction. A graph 620 shows the three-dimensional model 600 from the y-axis direction. A graph 630 shows the three-dimensional model 600 from the x-axis direction.

[0106] (6-1) When the three-dimensional model 600 is a repetition of spaces in which a certain pattern of atomic arrangement appears in the x-axis direction, the information processing device 100 selects one of the spaces 611 that serves as a repeating unit. Here, it is considered equivalent to replacing atoms existing at the same position in different spaces 611 with atoms of the first substitution metal. Therefore, by selecting one of the spaces 611, the information processing device 100 can narrow down the range in which to search for atoms of the base metal to replace atoms of the first substitution metal.

[0107] (6-2) The information processing device 100 identifies one or more atoms at least a portion of which is included in any of the selected spaces 611, and specifies a range in which to search for atoms of the base metal to replace atoms of the first substitution metal. The information processing device 100 detects, for example, that in any of the selected spaces 611, there are two portions 612, 613 having plane symmetry in the arrangement of atoms in the x-axis direction. The information processing device 100 identifies, for example, one or more atoms other than atoms included in one portion 612, at least a portion of which is included in any of the selected spaces 611.

[0108] 6, the information processing device 100 specifically identifies atoms indicated by cross hatching. Here, it is considered that substituting atoms of the base metal present at plane-symmetric positions in each of the portions 612 and 613 with atoms of the first substitution metal is equivalent. Therefore, by excluding atoms included in one portion 612, the information processing device 100 can narrow down the range of searching for atoms of the base metal to substitute for atoms of the first substitution metal.

[0109] (6-3) The information processing device 100 determines an atom of the base metal to be substituted with an atom of the first substitution metal from among one or more identified atoms for the three-dimensional model 600. For example, the information processing device 100 randomly determines an atom of the base metal to be substituted with an atom of the first substitution metal from among one or more identified atoms for the three-dimensional model 600.

[0110] The information processing device 100 updates the three-dimensional model 600 to a three-dimensional model 700, which will be described later in Fig. 7, so as to replace the determined atoms of the base metal with atoms of the first substitution metal. Here, in order to improve the accuracy of analyzing the properties of the catalyst and to reduce the artificiality of the updated three-dimensional model 700, it may be preferable for the information processing device 100 to randomly determine the atoms of the base metal to be replaced with atoms of the first substitution metal.

[0111] As a result, the information processing device 100 can determine the base metal atoms to be substituted for the first substitution metal atoms in the three-dimensional model 600, taking into account the overlap of positions to be substituted for the atoms of the first substitution metal. The information processing device 100 can reduce the range of search for base metal atoms to be substituted for the atoms of the first substitution metal to approximately one-quarter. As a result, the information processing device 100 can update the updated three-dimensional model 700 so that it represents a catalyst suitable for simulations including atoms of different metals.

[0112] Here, the case where the information processing device 100 randomly determines, from one or more identified atoms of the three-dimensional model 600, atoms of the base metal to be substituted with atoms of the first substitution metal has been described, but the present invention is not limited to this. For example, the information processing device 100 may comprehensively determine, from one or more identified atoms of the three-dimensional model 600, atoms of the base metal to be substituted with atoms of the first substitution metal.

[0113] The information processing device 100 may update the three-dimensional model 600 so as to replace each atom of the determined base metal with an atom of the first substitution metal, thereby preparing N updated three-dimensional models 700. N is the number of identified atoms, and is 1 or greater. In this case, the information processing device 100 executes the following process for each updated three-dimensional model 700. Next, we move on to the description of FIG. 7.

[0114] 7, graph 710 shows the updated three-dimensional model 700 viewed from the z-axis direction. A first substitution metal atom 701, indicated by hatching with diagonal lines slanting upward to the right, is present in the three-dimensional model 700. According to the periodic boundary conditions, the presence of the first substitution metal atom 701 in the three-dimensional model 700 enables the information processing device 100 to consider the presence of a first substitution metal atom 702, indicated by hatching with diagonal lines slanting upward to the right.

[0115] (7-1) The information processing device 100 determines that the three-dimensional model 700 is not a repetition of a space in which a certain pattern of atomic arrangement appears in the x-axis direction. Therefore, the information processing device 100 selects the entire space 711 of the three-dimensional model 700 as the repetition unit.

[0116] (7-2) The information processing device 100 identifies one or more atoms at least a portion of which is included in the selected space 711, and identifies a range in which to search for the adsorption position of the adsorbate. For example, the information processing device 100 detects that, in the x-axis direction in the selected space 711, there are a pair of two portions 712, 713 having planar symmetry in the arrangement of atoms, and a pair of two portions 714, 715 having planar symmetry in the arrangement of atoms. The information processing device 100 identifies one or more atoms at least a portion of which is included in the selected space 711, other than the atoms included in one portion 712, 715 of each of the detected pairs, for example.

[0117] Here, it is considered equivalent to determine the plane-symmetrical positions in each of the portions 712 and 713 as the adsorption positions of the adsorbate. Therefore, the information processing device 100 can narrow down the range in which to search for the adsorption positions of the adsorbate by excluding atoms included in one of the portions 712 and 715 of each pair. Furthermore, the information processing device 100 takes into account the step structure and specifies the upper stage of the catalyst represented by the three-dimensional model 700 as the range in which the adsorbate can be adsorbed.

[0118] 7, the candidate adsorption positions of the adsorbate for one or more identified atoms within the adsorbable range are indicated by hatching with diagonal lines slanting downward to the right. Therefore, by considering the candidates indicated by hatching with diagonal lines slanting downward to the right based on the plane symmetry, the information processing device 100 can essentially consider the candidates indicated by dotted hatching. Therefore, the information processing device 100 can narrow down the range in which to search for the adsorption positions of the adsorbate.

[0119] (7-3) The information processing device 100 determines the adsorption position of the adsorbate from among one or more identified atoms for the three-dimensional model 700. For example, the information processing device 100 randomly determines the adsorption position of the adsorbate from among candidates for the adsorption position of the adsorbate formed by one or more identified atoms for the three-dimensional model 700.

[0120] 7, the information processing device 100 specifically determines an adsorption position 703 of the adsorbate. The information processing device 100 stores the adsorption of the adsorbate at the determined adsorption position 703 of the adsorbate in association with the three-dimensional model 700. Here, in order to improve the accuracy of analyzing the characteristics of the catalyst and to reduce the artificiality of the adsorption position of the adsorbate, it may be preferable for the information processing device 100 to randomly determine the adsorption position of the adsorbate.

[0121] As a result, the information processing device 100 can determine the adsorption positions of the adsorbates in the three-dimensional model 700, taking into consideration the overlap of the adsorption positions of the adsorbates. The information processing device 100 can reduce the range for searching for the adsorption positions of the adsorbates to approximately 10 / 16. As a result, the information processing device 100 can specify how the adsorbates are adsorbed to the catalyst in the simulation. The information processing device 100 can generate a combination of the three-dimensional model 700 and the adsorption positions of the adsorbates that is suitable for the simulation.

[0122] Here, a case has been described in which the information processing device 100 randomly determines the adsorption position of the adsorbate from among candidates for the adsorption position of the adsorbate formed by one or more specified atoms for the three-dimensional model 700. However, the present invention is not limited to this. For example, the information processing device 100 may comprehensively determine the adsorption position of the adsorbate from among candidates for the adsorption position of the adsorbate formed by one or more specified atoms for the three-dimensional model 700.

[0123] The information processing device 100 may prepare M combinations of the three-dimensional model 700 and the adsorption positions of the objects by associating the determined adsorption positions of the objects with the three-dimensional model 700. When the information processing device 100 prepares N three-dimensional models 700, it prepares N×M combinations of the three-dimensional models 700 and the adsorption positions of the objects. In this case, the information processing device 100 executes the following process for each prepared combination. Next, we move on to the description of FIG. 8.

[0124] 8, graph 800 shows three-dimensional model 700 viewed from the z-axis direction. In three-dimensional model 700, atoms 701 of the first substitution metal, indicated by hatching with diagonal lines slanting upward to the right, are present. According to the periodic boundary conditions, the presence of atoms 701 of the first substitution metal in three-dimensional model 700 enables information processing device 100 to consider the presence of atoms 702 of the first substitution metal, indicated by hatching with diagonal lines slanting upward to the right. The three-dimensional model 700 is associated with, for example, adsorption positions of adsorbates, indicated by cross hatching.

[0125] (8-1) The information processing device 100 determines that the three-dimensional model 700 associated with the adsorption positions of the adsorbates is not a repetition of a space in which a certain pattern of atomic arrangement including the adsorption positions of the adsorbates appears in the x-axis direction. Therefore, the information processing device 100 selects the entire space 810 of the three-dimensional model 700 as the repetition unit.

[0126] (8-2) The information processing device 100 identifies one or more atoms at least partially contained in the selected space 810, and specifies a range in which to search for atoms of the base metal to replace atoms of the second substitution metal. For example, the information processing device 100 identifies one or more atoms at least partially contained in the selected space 810 because, in the selected space 810, there are no two portions in the x-axis direction that have plane symmetry in the arrangement of atoms including the adsorption position of the adsorbate.

[0127] (8-3) The information processing device 100 determines an atom of the base metal to be substituted for an atom of the second substitution metal from among one or more identified atoms for the three-dimensional model 700. For example, the information processing device 100 randomly determines an atom of the base metal to be substituted for an atom of the second substitution metal from among one or more identified atoms for the three-dimensional model 700.

[0128] The information processing device 100 updates the three-dimensional model 700 to a three-dimensional model 900, which will be described later in Fig. 9, so that the atoms of the determined base metal are replaced with atoms of the second substitution metal. Here, in order to improve the accuracy of analyzing the properties of the catalyst and to reduce the artificiality of the updated three-dimensional model 900, it may be preferable for the information processing device 100 to randomly determine the atoms of the base metal to be replaced with atoms of the second substitution metal.

[0129] Here, the case where the information processing device 100 determines the atoms of the base metal to be substituted for the atoms of the second substitution metal after considering the spatial repetition and plane symmetry has been described, but this is not limiting. For example, the information processing device 100 may determine the atoms of the base metal to be substituted for the atoms of the second substitution metal without considering the spatial repetition and plane symmetry.

[0130] Specifically, spatial repetition tends to be less likely to occur in the three-dimensional model 700 after atoms of the base metal are replaced with atoms of the first substitution metal and the adsorption positions of the adsorbates are associated with each other. Similarly, specifically, planar symmetry tends to be less likely to occur in the three-dimensional model 700 after atoms of the base metal are replaced with atoms of the first substitution metal and the adsorption positions of the adsorbates are associated with each other.

[0131] Therefore, the information processing device 100 may substitute atoms of the base metal with atoms of the first substitution metal, associate the adsorption positions of the adsorbate, and then determine atoms of the base metal to be substituted with atoms of the second substitution metal without considering spatial repetition and plane symmetry. This allows the information processing device 100 to reduce the processing load. Next, we will move on to the description of Figure 9.

[0132] In FIG. 9 , a graph 910 shows the updated three-dimensional model 900 from the z-axis direction. The three-dimensional model 900 includes atoms 901 of a second substitution metal, indicated by black circles. This allows the information processing device 100 to update the updated three-dimensional model 900 to represent a catalyst suitable for a simulation that includes atoms of a different metal. The information processing device 100 can generate a combination of the updated three-dimensional model 900, which represents a catalyst suitable for a simulation, and the adsorption position of the adsorbate.

[0133] Here, the case where the information processing device 100 randomly determines, from one or more identified atoms of the three-dimensional model 600, atoms of the base metal to be substituted with atoms of the second substitution metal has been described, but the present invention is not limited to this. For example, the information processing device 100 may comprehensively determine, from one or more identified atoms of the three-dimensional model 600, atoms of the base metal to be substituted with atoms of the second substitution metal.

[0134] The information processing device 100 may update the three-dimensional model 700 so as to replace each atom of the determined base metal with an atom of the second substitution metal, thereby preparing L updated three-dimensional models 900. L is the number of identified atoms, and is 1 or greater. In this case, the information processing device 100 will perform the following process for each updated three-dimensional model 900.

[0135] When the information processing device 100 prepares N×M combinations in Fig. 7, it prepares N×M×L combinations of the three-dimensional model 900 and the attraction positions of the attraction objects in Fig. 9. In this case, the information processing device 100 executes the following process for each prepared combination.

[0136] The information processing device 100 may prepare a plurality of combinations by repeatedly performing the series of processes shown in Figures 6 to 9, which prepare one combination of the three-dimensional model 900 and the attraction position of the attraction object. In this way, the information processing device 100 can make the prepared combinations more likely to have randomness, and can also make the prepared combinations less likely to have artificiality.

[0137] The information processing device 100 employs, as simulation data, a combination of the updated three-dimensional model 900 representing a catalyst suitable for the simulation and the adsorption position of the adsorbate on the catalyst. Based on the employed simulation data, the information processing device 100 simulates the adsorption of the adsorbate onto a catalyst made of an alloy containing atoms of different metals, and performs a simulation of the reaction or action of the adsorbate on the catalyst.

[0138] This allows the information processing device 100 to analyze the properties of the catalyst, etc. As described above, the information processing device 100 can narrow down the range of search for the atoms of the base metal that substitute for the atoms of the first substitution metal, the adsorption position of the adsorbate, and the atoms of the base metal that substitute for the atoms of the second substitution metal.

[0139] Therefore, the information processing device 100 can prepare only simulation data that is suitable for simulation and for analyzing catalyst characteristics, etc. Therefore, the information processing device 100 can reduce the processing time required to analyze catalyst characteristics, etc., and can also improve the accuracy of analyzing catalyst characteristics, etc.

[0140] Here, the case where the information processing device 100 replaces one atom of the base metal with an atom of the first substitution metal and one atom of the base metal with an atom of the second substitution metal has been described, but the present invention is not limited to this. For example, the information processing device 100 may store a preset ratio of atoms of the base metal, atoms of the first substitution metal, and atoms of the second substitution metal for the catalyst. In this case, the information processing device 100 may replace two or more atoms of the base metal with atoms of the first substitution metal according to the stored ratio. The information processing device 100 may replace two or more atoms of the base metal with atoms of the second substitution metal according to the stored ratio.

[0141] Here, the case where the information processing device 100 determines the atoms of the base metal to be substituted with atoms of the first substitution metal and then determines the adsorption position of the adsorbate has been described, but this is not limiting. For example, the information processing device 100 may determine the atoms of the base metal to be substituted with atoms of the first substitution metal after determining the adsorption position of the adsorbate.

[0142] Here, the case where the information processing device 100 determines the adsorption position of the adsorbate and then determines the atoms of the base metal to be substituted with atoms of the second substitution metal has been described, but this is not limiting. For example, the information processing device 100 may determine the atoms of the base metal to be substituted with atoms of the first substitution metal, and then determine the atoms of the base metal to be substituted with atoms of the second substitution metal, and then determine the adsorption position of the adsorbate.

[0143] Here, the case where there are two substitutional metals has been described, but this is not limiting. For example, there may be a case where there is only one substitutional metal. In this case, the information processing device 100 uses a combination of the three-dimensional model 700 generated in the same manner as in FIG. 7 and the adsorption position of the adsorbate as simulation data. For example, there may be a case where there are three or more substitutional metals. In this case, the information processing device 100 determines the atoms of the base metal to be substituted for the atoms of the third and subsequent substitutional metals, in the same manner as in FIG. 8.

[0144] Here, the case where there is one adsorbate has been described, but this is not limiting. For example, there may be a case where there are multiple adsorbates. Specifically, there may be a case where there are multiple adsorbates of the same type. Specifically, there may be a case where there are multiple adsorbates of different types.

[0145] As a result, the information processing device 100 can process the three-dimensional model 101 to represent a sample of the state of the alloy catalyst suitable for a simulation. The information processing device 100 can easily prepare a sample of the state of the alloy catalyst suitable for a simulation. The information processing device 100 can generate simulation data that associates a sample of the state of the alloy catalyst suitable for a simulation with the adsorption position of the adsorbate.

[0146] Therefore, the information processing device 100 can easily analyze the characteristics of a catalyst, etc. The information processing device 100 can reduce the processing time required to analyze the characteristics of a catalyst, etc. The information processing device 100 can improve the accuracy of analyzing the characteristics of a catalyst, etc.

[0147] The information processing device 100 can, for example, reduce the amount of simulation data used in a simulation, and can reduce the processing time required to analyze the properties of a catalyst, etc. In the examples of Figures 6 to 9, the information processing device 100 can specifically reduce the amount of simulation data by approximately 84% compared to when spatial repetition and plane symmetry are not considered.

[0148] The information processing device 100 can, for example, facilitate the preparation of simulation data to be used in a simulation without duplication, and can facilitate the accurate analysis of catalyst characteristics, etc. The information processing device 100 can, for example, reduce artificiality that appears in simulation data to be used in a simulation, and can facilitate the accurate analysis of catalyst characteristics, etc.

[0149] The information processing device 100 is applied to, for example, the field of chemistry. Specifically, the information processing device 100 is expected to be used by researchers in charge of basic research on catalysts in the field of chemistry, or researchers in charge of product development using catalysts.

[0150] (Overall processing procedure) Next, an example of an overall processing procedure executed by the information processing device 100 will be described with reference to Fig. 10. The overall processing is realized by, for example, the CPU 301, storage areas such as the memory 302 and the recording medium 305, and the network I / F 303 shown in Fig. 3.

[0151] Fig. 10 is a flowchart showing an example of the overall processing procedure. In Fig. 10, the information processing device 100 acquires information on the surface structure of the catalyst (step S1001). The information processing device 100 generates a catalyst model including only atoms of the base metal (step S1002). The catalyst model represents the arrangement of atoms in the catalyst.

[0152] The information processing device 100 sets a variable K to 1 (step S1003). The information processing device 100 identifies a repeating unit in the catalyst model and selects a frame of the repeating unit (step S1004). The information processing device 100 sets a symmetry axis in the selected frame (step S1005).

[0153] The information processing device 100 determines the atom to be substituted with the atom of the substitution metal or the adsorption position of the adsorbate in the section divided by the symmetry axis in the selected frame (step S1006). For example, the information processing device 100 determines the atom to be substituted with the atom of the substitution metal or the adsorption position of the adsorbate from a range of atoms at least a part of which is included in the section divided by the symmetry axis in the selected frame.

[0154] Specifically, when K=1, the information processing device 100 determines an atom to be substituted with an atom of the substitution metal. Specifically, when K=2, the information processing device 100 determines an adsorption position of the adsorbate. Specifically, when K≧3, the information processing device 100 determines an atom to be substituted with an atom of the substitution metal. The information processing device 100 increments the variable K (step S1007).

[0155] The information processing device 100 determines whether K>n is true (step S1008). If K>n is true (step S1008: Yes), the information processing device 100 proceeds to the process of step S1009. On the other hand, if K>n is true (step S1008: No), the information processing device 100 returns to the process of step S1004.

[0156] In step S1009, the information processing device 100 randomly determines atoms in the catalyst model to be substituted for atoms of the substitution metal (step S1009). The information processing device 100 performs a simulation based on the catalyst model (step S1010). The information processing device 100 ends the overall processing.

[0157] This allows the information processing device 100 to determine a combination of a catalyst model and an adsorption position of an adsorbate that is suitable for the simulation. The information processing device 100 can perform the simulation with high accuracy. The information processing device 100 may execute the overall process shown in FIG. 10 multiple times. This allows the information processing device 100 to perform simulations for various combinations, and to analyze the properties of the catalyst efficiently and with high accuracy.

[0158] Here, the information processing device 100 may change the order of the processes of some of the steps in Fig. 10. Furthermore, the information processing device 100 may omit some of the processes of some of the steps in Fig. 10. For example, the process of step S1010 can be omitted.

[0159] As described above, the information processing device 100 can acquire a three-dimensional model representing the arrangement of multiple atoms forming a catalyst containing atoms of a certain metal. When the acquired three-dimensional model is a repetition of spaces in which a certain pattern of atomic arrangement appears in a first direction, the information processing device 100 can select any of the spaces in the acquired three-dimensional model in which the certain pattern of atomic arrangement appears. The information processing device 100 can identify one or more atoms at least partially contained in any of the selected spaces. The information processing device 100 can determine, from the one or more identified atoms in the acquired three-dimensional model, an atom to be substituted with an atom of a metal other than the certain metal, or an adsorption position of an adsorbate. This allows the information processing device 100 to easily generate a combination of a three-dimensional model and an adsorption position of an adsorbate suitable for simulation. Therefore, the information processing device 100 can reduce the processing time required to analyze the characteristics of a catalyst.

[0160] The information processing device 100 can determine whether two portions having symmetrical atomic arrangements exist in a first direction in any of the selected spaces. If the two portions exist, the information processing device 100 can identify one or more atoms in the acquired three-dimensional model that are at least partially contained in any of the selected spaces, other than atoms contained in one of the two portions. This allows the information processing device 100 to narrow the range of search for atoms to be substituted with atoms of a different metal from a certain metal, or for adsorption positions of adsorbates. This makes it easier for the information processing device 100 to generate combinations of three-dimensional models and adsorption positions of adsorbates that are suitable for simulation. Furthermore, the information processing device 100 can reduce the processing time required to analyze the characteristics of a catalyst, etc.

[0161] The information processing device 100 can determine whether or not two portions having symmetry in the atomic arrangement exist in a first direction in any of the selected spaces. If no such portions exist, the information processing device 100 can identify all atoms in the acquired three-dimensional model that are at least partially included in any of the selected spaces. As a result, if no two portions having symmetry in the atomic arrangement exist, the information processing device 100 can appropriately set a range for searching for atoms to be substituted with atoms of a different metal from a certain metal, or for searching for adsorption positions of adsorbates.

[0162] According to the information processing device 100, when one of the one or more identified atoms is determined to be replaced with an atom of a metal other than the given metal, it is possible to replace one of the atoms in the three-dimensional model with an atom of the metal other than the given metal. According to the information processing device 100, if the three-dimensional model after the replacement is a repetition of spaces in which a certain pattern of atomic arrangement appears in a first direction, it is possible to select one of the spaces in the three-dimensional model after the replacement in which the certain pattern of atomic arrangement appears. According to the information processing device 100, it is possible to determine whether two portions having symmetry in the atomic arrangement in the first direction exist in any of the selected spaces. If such symmetry exists, it is possible to identify one or more atoms in the three-dimensional model after the replacement that are at least partially included in any of the selected spaces, other than atoms included in one of the two portions. According to the information processing device 100, it is possible to determine, from one or more identified atoms in the three-dimensional model after the replacement, an atom to be replaced with an atom of a metal other than the given metal, or an adsorption position of an adsorbate. This allows the information processing device 100 to repeatedly determine any atom to be substituted with an atom of a metal different from the given metal. After determining any atom to be substituted with an atom of a metal different from the given metal, the information processing device 100 can further determine the adsorption position of the adsorbate.

[0163] According to the information processing device 100, when the acquired three-dimensional model does not have a repetition of space in which a certain pattern of atomic arrangement appears in the first direction, the entire space of the acquired three-dimensional model can be selected. As a result, even when a repetition of space in which a certain pattern of atomic arrangement appears does not appear, the information processing device 100 can appropriately set the range in which to search for atoms to be substituted with atoms of a metal different from a certain metal, or for the adsorption position of an adsorbate.

[0164] According to the information processing device 100, for the acquired three-dimensional model, a contact position of one or more identified atoms that contacts all three of the adjacent atoms can be determined as the adsorption position of the adsorbate. This allows the information processing device 100 to appropriately determine the adsorption position of the adsorbate.

[0165] The information processing device 100 can acquire a three-dimensional model that satisfies the periodic boundary condition. As a result, the information processing device 100 can determine atoms to be substituted with atoms of a metal different from a certain metal, or adsorption positions of adsorbates, taking the periodic boundary condition into consideration.

[0166] The information processing method described in this embodiment can be realized by executing a prepared program on a computer such as a PC or a workstation. The information processing program described in this embodiment is recorded on a computer-readable recording medium and executed by being read from the recording medium by the computer. The recording medium may be a hard disk, a flexible disk, a CD (Compact Disc)-ROM, an MO (Magneto Optical disc), a DVD (Digital Versatile Disc), or the like. The information processing program described in this embodiment may also be distributed via a network such as the Internet.

[0167] The following additional notes are provided regarding the above-described embodiment.

[0168] (Appendix 1) Obtain a three-dimensional model that represents the arrangement of multiple atoms that form a catalyst containing atoms of a certain metal, When the acquired three-dimensional model is a repetition of spaces in which a certain pattern of atomic arrangement appears in a first direction, selecting any space in the acquired three-dimensional model in which the certain pattern of atomic arrangement appears; Identifying one or more atoms at least a portion of which is contained within any of the selected spaces; determining, from among the one or more identified atoms in the acquired three-dimensional model, an atom to be substituted with an atom of a metal different from the certain metal, or an adsorption position of an adsorbate; An information processing program that causes a computer to execute a process.

[0169] (Appendix 2) The process to be specified is: The information processing program described in Appendix 1, characterized in that, when two parts having symmetry in the atomic arrangement exist in the first direction in any of the selected spaces, one or more atoms in the acquired three-dimensional model other than atoms contained in one of the two parts, at least a portion of which is contained in any of the selected spaces, are identified.

[0170] (Appendix 3) The process to be specified is: The information processing program described in Appendix 2, characterized in that if there are no two parts in the selected one of the spaces that have symmetry in the atomic arrangement in the first direction, all atoms in the acquired three-dimensional model that are at least partially contained in any of the selected spaces are identified.

[0171] (Appendix 4) When any atom to be replaced with an atom of a metal different from the one or more identified atoms is determined, any of the atoms in the three-dimensional model is replaced with an atom of a metal different from the one or more identified atoms. causing the computer to execute a process; The selecting process includes: When the three-dimensional model after the replacement is a repetition of spaces in which a certain pattern of atomic arrangement appears in the first direction, selecting any space in the three-dimensional model after the replacement in which the certain pattern of atomic arrangement appears, The identifying process includes: When two portions having symmetry in the atomic arrangement exist in the first direction in any of the selected spaces, one or more atoms other than atoms included in one of the two portions are identified in the three-dimensional model after the replacement, and at least a part of the atoms is included in any of the selected spaces; The determining process includes: 4. The information processing program according to claim 2 or 3, further comprising determining, for the three-dimensional model after the substitution, from among the one or more identified atoms, an atom to be substituted with an atom of a metal different from the certain metal, or an adsorption position of the adsorbate.

[0172] (Appendix 5) The selecting process is An information processing program according to claim 2 or 3, characterized in that if the acquired three-dimensional model is not a repetition of space in which a certain pattern of atomic arrangement appears in the first direction, the entire space of the acquired three-dimensional model is selected.

[0173] (Appendix 6) The process of determining 4. The information processing program according to claim 2, wherein, for the acquired three-dimensional model, a contact position of the one or more identified atoms that contacts all three of the adjacent atoms is determined as an adsorption position of the adsorbate.

[0174] (Supplementary Note 7) The information processing program according to Supplementary Note 2 or 3, wherein the three-dimensional model satisfies a periodic boundary condition.

[0175] (Appendix 8) The information processing program according to appendix 2 or 3, wherein the atomic arrangement includes the adsorption position of the adsorbate if the adsorption position of the adsorbate has already been determined.

[0176] (Appendix 9) Obtain a three-dimensional model representing the arrangement of multiple atoms forming a catalyst containing atoms of a certain metal; When the acquired three-dimensional model is a repetition of spaces in which a certain pattern of atomic arrangement appears in a first direction, selecting any space in the acquired three-dimensional model in which the certain pattern of atomic arrangement appears; Identifying one or more atoms at least a portion of which is contained within any of the selected spaces; determining, from among the one or more identified atoms in the acquired three-dimensional model, an atom to be substituted with an atom of a metal different from the certain metal, or an adsorption position of an adsorbate; An information processing method characterized in that the processing is executed by a computer.

[0177] (Appendix 10) Obtain a three-dimensional model representing the arrangement of multiple atoms forming a catalyst containing atoms of a certain metal; When the acquired three-dimensional model is a repetition of spaces in which a certain pattern of atomic arrangement appears in a first direction, selecting any space in the acquired three-dimensional model in which the certain pattern of atomic arrangement appears; Identifying one or more atoms at least a portion of which is contained within any of the selected spaces; determining, from among the one or more identified atoms in the acquired three-dimensional model, an atom to be substituted with an atom of a metal different from the certain metal, or an adsorption position of an adsorbate; An information processing device comprising a control unit.

[0178] (Appendix 11) Obtain a three-dimensional model representing the arrangement of multiple atoms forming a catalyst containing atoms of a certain metal; Select the entire space of the acquired three-dimensional model; When two portions having symmetry in the arrangement of atoms exist in the selected space in a first direction, one or more atoms other than atoms included in one of the two portions are identified in the acquired three-dimensional model, and at least a part of the atoms is included in the selected space; determining, from among the one or more identified atoms in the acquired three-dimensional model, an atom to be substituted with an atom of a metal different from the certain metal, or an adsorption position of an adsorbate; An information processing program that causes a computer to execute a process. [Explanation of symbols]

[0179] 100 Information processing device 101,500,600,700,900 3D model 110,611,711,810 space 111,112,612,613,712~715 part 120,140 range 130 Symmetry Plane 200 Information Processing Systems 201 Simulation Device 202 Client device 210 Network 300 Bus 301 CPU 302 memory 303 Network I / F 304 Recording Media I / F 305 Recording Media 400 Storage section 401 Acquisition Department 402 Selection Section 403 Specific part 404 Decision Section 405 Update Department 406 Simulation Department 407 Output Section 501 Catalyst 502 Adsorbed matter 610,620,630,710,800,910 graph 701,702,901 atoms 703 Adsorption position

Claims

1. Obtaining a three-dimensional model representing the arrangement of a plurality of atoms forming a catalyst containing atoms of a certain metal; When the acquired three-dimensional model is a repetition of spaces in which a certain pattern of atomic arrangement appears in a first direction, selecting any space in the acquired three-dimensional model in which the certain pattern of atomic arrangement appears; Identifying one or more atoms at least a portion of which is contained in any of the selected spaces; determining, from among the one or more identified atoms in the acquired three-dimensional model, an atom to be substituted with an atom of a metal different from the certain metal, or an adsorption position of an adsorbate; An information processing program that causes a computer to execute a process.

2. The identifying process includes: The information processing program according to claim 1, characterized in that, when two parts having symmetry in the atomic arrangement exist in the first direction in any of the selected spaces, one or more atoms other than atoms contained in one of the two parts in the acquired three-dimensional model are identified, the atoms being at least partially contained in any of the selected spaces.

3. The identifying process includes:

3. The information processing program according to claim 2, characterized in that, if there are no two parts in the selected one of the spaces that have symmetry in the atomic arrangement in the first direction, all atoms in the acquired three-dimensional model that are at least partially included in any of the selected spaces are identified.

4. When any atom to be replaced with an atom of a metal different from the certain metal is determined from among the one or more identified atoms, the any atom in the three-dimensional model is replaced with an atom of the metal different from the certain metal. causing the computer to execute a process; The selecting process includes: When the three-dimensional model after the replacement is a repetition of spaces in which a certain pattern of atomic arrangement appears in the first direction, selecting any space in which the certain pattern of atomic arrangement appears from the three-dimensional model after the replacement, The identifying process includes: When two portions having symmetry in the atomic arrangement are present in the first direction in any of the selected spaces, one or more atoms are identified in the three-dimensional model after the replacement, the atoms being at least partially included in any of the selected spaces, other than atoms included in one of the two portions; The determining process includes: The information processing program according to claim 2 or 3, characterized in that, for the three-dimensional model after the substitution, an atom to be substituted with an atom of a metal different from the certain metal, or an adsorption position of the adsorbate, is determined from among the one or more identified atoms.

5. Obtaining a three-dimensional model representing the arrangement of a plurality of atoms forming a catalyst containing atoms of a certain metal; When the acquired three-dimensional model is a repetition of spaces in which a certain pattern of atomic arrangement appears in a first direction, selecting any space in the acquired three-dimensional model in which the certain pattern of atomic arrangement appears; Identifying one or more atoms at least a portion of which is contained in any of the selected spaces; determining, from among the one or more identified atoms in the acquired three-dimensional model, an atom to be substituted with an atom of a metal different from the certain metal, or an adsorption position of an adsorbate; An information processing method characterized in that the processing is executed by a computer.

6. Obtaining a three-dimensional model representing the arrangement of a plurality of atoms forming a catalyst containing atoms of a certain metal; When the acquired three-dimensional model is a repetition of spaces in which a certain pattern of atomic arrangement appears in a first direction, selecting any space in the acquired three-dimensional model in which the certain pattern of atomic arrangement appears; Identifying one or more atoms at least a portion of which is contained in any of the selected spaces; determining, from among the one or more identified atoms in the acquired three-dimensional model, an atom to be substituted with an atom of a metal different from the certain metal, or an adsorption position of an adsorbate; An information processing device comprising a control unit.