Zeolite pore channel utilization rate acquisition method and device, computer equipment and storage medium

Abstract

The invention provides a zeolite pore channel utilization rate obtaining method and device, computer equipment and a storage medium, and belongs to the field of molecular sieve preparation. According to the method, the diffusion process of ethylene in a preset zeolite structure is simulated to obtain a plurality of diffusion tracks of ethylene molecules. The diffusion track comprises the positions of the ethylene molecules at multiple moments, so that the moving length of the ethylene molecules in the zeolite pore channels, namely the effective track length, can be determined according to the diffusion track. And the pore channels are used for adsorbing ethylene molecules, so that the effective track length reflects the length of the pore channels which effectively exert the adsorption function in the zeolite. The pore channel utilization rate of the zeolite is obtained by adopting the effective track length and the total pore channel length of the zeolite, and the pore channel utilization rate is not required to be obtained according to an adsorption position by checking whether each position passed by ethylene molecules is the adsorption position or not through a large amount of calculation, so that calculation resources consumed for obtaining the pore channel utilization rate of the zeolite are reduced; and the efficiency of obtaining the pore channel utilization rate is improved.

Description

Technical Field

[0001] This application relates to the field of molecular sieve preparation technology, and in particular to a method, apparatus, computer equipment and storage medium for obtaining zeolite channel utilization. Background Technology

[0002] Ethylene is one of the world's largest-produced chemical products. In its production, long saturated hydrocarbon chains are steam-cracked, breaking them down into smaller compounds such as ethane and ethylene. These compounds are then separated to obtain ethylene. Research has found that the compounds obtained through steam cracking can diffuse through the pores of zeolite (a porous crystalline material) and be adsorbed within the pores. Zeolite exhibits a much higher adsorption rate for ethylene molecules than for compounds like ethane. Therefore, zeolite can be used for this separation process. The pore utilization rate of zeolite is an important parameter for assessing its adsorption capacity.

[0003] Currently, one method for obtaining the pore utilization rate of zeolite is to simulate the diffusion and adsorption of ethylene molecules within the zeolite using relevant simulation software, thereby obtaining the movement trajectory of ethylene molecules within the zeolite. By analyzing this movement trajectory, the adsorption sites reached by ethylene molecules in the zeolite are obtained. Based on the number of adsorption sites reached by ethylene molecules and the total number of adsorption sites in the zeolite, the pore utilization rate of the zeolite is calculated.

[0004] In the above method, since the adsorption sites reached by ethylene molecules refer to the positions where ethylene molecules stay for a relatively long time, in the process of analyzing the movement trajectory of ethylene molecules to obtain the adsorption sites reached by ethylene molecules, it is necessary to calculate whether each position passed by the ethylene molecule is an adsorption site reached by the ethylene molecule. This results in the above method consuming a lot of computational resources and having low efficiency in obtaining the pore utilization rate of zeolite. Summary of the Invention

[0005] This application provides a method, apparatus, computer equipment, and storage medium for obtaining the pore utilization rate of zeolite, which improves the efficiency of obtaining the pore utilization rate of zeolite. The technical solution is as follows:

[0006] Firstly, a method for obtaining the utilization rate of zeolite channels is provided, the method comprising:

[0007] Based on the zeolite cell structure model and the ethylene structure model, the diffusion process of ethylene molecules in zeolite is simulated, and the diffusion trajectories of multiple ethylene molecules are obtained. The zeolite cell structure model indicates the structure of zeolite, and the ethylene structure model indicates the structure of ethylene molecules. The diffusion process includes multiple time points, and the diffusion trajectory includes the position of ethylene molecules at multiple time points.

[0008] Based on the diffusion trajectory of each ethylene molecule, the effective trajectory length of each ethylene molecule is determined. The effective trajectory length indicates the length that an ethylene molecule moves through the pores of the zeolite, which are used to adsorb ethylene molecules.

[0009] Based on the effective trajectory length of multiple ethylene molecules and the total pore length of the zeolite, the pore utilization rate of the zeolite is determined, which indicates the adsorption capacity of the zeolite.

[0010] The zeolite channel utilization method provided in this application simulates the diffusion process of ethylene in a preset zeolite structure to obtain the diffusion trajectories of multiple ethylene molecules. Since these diffusion trajectories include the positions of ethylene molecules at multiple moments, the effective trajectory length (the length the ethylene molecule travels within the zeolite channel) can be determined based on these trajectories. Furthermore, since the channels are used to adsorb ethylene molecules, the effective trajectory length reflects the length of the channels in the zeolite that effectively perform adsorption. By using the effective trajectory length and the total zeolite channel length, the zeolite channel utilization rate can be obtained. This eliminates the need for extensive calculations to verify whether every position traversed by the ethylene molecule is an adsorption site, and then using the adsorption sites to obtain the channel utilization rate. This reduces the computational resources consumed in obtaining the zeolite channel utilization rate and improves the efficiency of obtaining it.

[0011] Optionally, before simulating the diffusion process of ethylene molecules in zeolite based on the zeolite unit cell structure model and the ethylene structure model, the method further includes:

[0012] Based on the zeolite unit cell structure parameters, a zeolite unit cell structure model is constructed.

[0013] Based on the structural parameters of ethylene, construct an ethylene structural model;

[0014] Based on the zeolite cell structure model and the ethylene structure model, the free thermal diffusion process of ethylene molecules outside the zeolite is simulated to obtain the initial position of the ethylene molecules.

[0015] Optionally, the above simulation of the diffusion process of ethylene molecules in zeolite yields diffusion trajectories for multiple ethylene molecules, including:

[0016] For each ethylene molecule, the position of the ethylene molecule at the second moment is obtained based on the position and velocity of the ethylene molecule at the first moment, where the first moment is the moment before the second moment.

[0017] Optionally, determining the effective trajectory length of each ethylene molecule based on its diffusion trajectory includes:

[0018] For each ethylene molecule, based on the diffusion trajectory of the ethylene molecule, the length of at least one effective trajectory segment of the ethylene molecule is obtained. The effective trajectory segment length indicates the length of the ethylene molecule that moves continuously in the pores of the zeolite.

[0019] The effective trajectory length of an ethylene molecule is obtained by summing the lengths of the effective trajectory segments corresponding to multiple effective position groups.

[0020] Optionally, obtaining the length of at least one effective trajectory segment of an ethylene molecule based on its diffusion trajectory includes:

[0021] For each ethylene molecule, if the first and second positions of the ethylene molecule are in the channels of the zeolite, then the first and second positions are determined as the effective positions of the ethylene molecule. The first position is the position of the ethylene molecule at the third time, and the second position is the position of the ethylene molecule at the fourth time. The fourth time is the time before or after the third time.

[0022] Determine at least one effective position group of an ethylene molecule, wherein the effective position group includes multiple consecutive effective positions of the ethylene molecule;

[0023] The longest distance between multiple consecutive valid positions is counted to obtain the length of the valid trajectory segment corresponding to the valid position group.

[0024] Optionally, the above-mentioned method of obtaining the pore utilization rate of zeolite based on the effective trajectory length of multiple ethylene molecules and the total pore length of the zeolite includes:

[0025] Obtain the total length of the pores in the zeolite;

[0026] The effective trajectory lengths of multiple ethylene molecules are added together to obtain the total effective length of the zeolite.

[0027] Divide the effective total length of the zeolite by the total length of the pores to obtain the pore utilization rate of the zeolite.

[0028] Optionally, the total length of the channels for obtaining zeolite includes:

[0029] For each channel of the zeolite, the distances between the pre-defined rings of the channel are added together to obtain the length of the channel;

[0030] The total length of the zeolite channels is obtained by adding up the lengths of each channel.

[0031] Optionally, the length of the channel is obtained by adding the distances between the preset rings of the channel as described above, including:

[0032] If the channel is a straight channel, calculate the distance between the rings at both ends of the channel to obtain the length of the channel;

[0033] If the channel is curved, obtain the distance between the rings at multiple adjacent turning points of the curved channel;

[0034] The length of the channel is obtained by adding the distances between the rings at multiple adjacent turning points.

[0035] Secondly, a device for obtaining the utilization rate of zeolite channels is provided, the device comprising:

[0036] The first simulation module is used to simulate the diffusion process of ethylene molecules in zeolite based on the zeolite cell structure model and the ethylene structure model, and to obtain the diffusion trajectories of multiple ethylene molecules. The zeolite cell structure model indicates the structure of the zeolite, and the ethylene structure model indicates the structure of the ethylene molecules. The diffusion process includes multiple time points, and the diffusion trajectory includes the position of the ethylene molecules at multiple time points.

[0037] The effective trajectory length determination module is used to determine the effective trajectory length of each ethylene molecule based on the diffusion trajectory of each ethylene molecule. The effective trajectory length indicates the length that an ethylene molecule moves in the pores of the zeolite, which are used to adsorb ethylene molecules.

[0038] The utilization rate determination module is used to determine the pore utilization rate of zeolite based on the effective trajectory length of multiple ethylene molecules and the total pore length of zeolite. The pore utilization rate indicates the adsorption capacity of zeolite.

[0039] Optionally, the above-mentioned device further includes:

[0040] The first model construction module is used to construct a zeolite cell structure model based on the zeolite cell structure parameters.

[0041] The second model building module is used to build an ethylene structure model based on the ethylene structure parameters;

[0042] The second simulation module is used to simulate the free thermal diffusion process of ethylene molecules outside the zeolite based on the zeolite unit cell structure model and the ethylene structure model, so as to obtain the initial position of the ethylene molecules.

[0043] Optionally, the first simulation module described above is used for:

[0044] For each ethylene molecule, the position of the ethylene molecule at the second moment is obtained based on the position and velocity of the ethylene molecule at the first moment, where the first moment is the moment before the second moment.

[0045] Optionally, the above-mentioned effective trajectory length determination module includes:

[0046] The fragment length determination unit is used to obtain at least one effective trajectory fragment length of each ethylene molecule based on the diffusion trajectory of the ethylene molecule. The effective trajectory fragment length indicates the length of continuous movement of the ethylene molecule in the pores of the zeolite.

[0047] The first superposition unit is used to add up the lengths of the effective trajectory segments corresponding to multiple effective position groups of ethylene molecules to obtain the effective trajectory length of ethylene molecules.

[0048] Optionally, the above-mentioned segment length determination unit is used for:

[0049] For each ethylene molecule, if the first and second positions of the ethylene molecule are in the channels of the zeolite, then the first and second positions are determined as the effective positions of the ethylene molecule. The first position is the position of the ethylene molecule at the third time, and the second position is the position of the ethylene molecule at the fourth time. The fourth time is the time before or after the third time.

[0050] Determine at least one effective position group of an ethylene molecule, wherein the effective position group includes multiple consecutive effective positions of the ethylene molecule;

[0051] The longest distance between multiple consecutive valid positions is counted to obtain the length of the valid trajectory segment corresponding to the valid position group.

[0052] Optionally, the above utilization rate determination module includes:

[0053] The total pore length acquisition unit is used to acquire the total pore length of zeolite.

[0054] The second superposition unit is used to add the effective trajectory lengths of multiple ethylene molecules to obtain the total effective length of the zeolite.

[0055] The utilization rate acquisition unit is used to divide the effective total length of zeolite by the total length of the pores to obtain the pore utilization rate of zeolite.

[0056] Optionally, the above-mentioned total length acquisition unit for the channel includes:

[0057] The third superposition subunit is used to add the distances between the preset rings of the zeolite channels to obtain the length of the channels for each channel.

[0058] The fourth superposition subunit is used to add up the length of each channel of the zeolite to obtain the total length of the zeolite channels.

[0059] Optionally, the aforementioned third superposition subunit is used for:

[0060] If the channel is a straight channel, calculate the distance between the rings at both ends of the channel to obtain the length of the channel;

[0061] If the channel is curved, obtain the distance between the rings at multiple adjacent turning points of the curved channel;

[0062] The length of the channel is obtained by adding the distances between the rings at multiple adjacent turning points.

[0063] Thirdly, a computer device is provided, the computer device including a processor and a memory, the memory being used to store at least one computer program, the at least one computer program being loaded and executed by the processor to perform the operations performed by the zeolite channel utilization acquisition method provided in the first aspect or various alternative implementations of the first aspect.

[0064] Fourthly, a computer-readable storage medium is provided, wherein at least one computer program is stored therein, the at least one computer program being loaded and executed by a processor to perform the operations performed by the zeolite channel utilization acquisition method provided in the first aspect or various alternative implementations of the first aspect.

[0065] Fifthly, a computer program product or computer program is provided, the computer program product or computer program including computer program code stored in a computer-readable storage medium, a processor of a computer device reading the computer program code from the computer-readable storage medium, the processor executing the computer program code, causing the computer device to perform the operations performed by the zeolite channel utilization acquisition method provided in the first aspect or various alternative implementations of the first aspect.

[0066] Based on the implementation methods provided in the above aspects, this application can be further combined to provide more implementation methods. Attached Figure Description

[0067] To more clearly illustrate the technical solutions in the embodiments of this application, the accompanying drawings used in the description of the embodiments will be briefly introduced below. Obviously, the accompanying drawings described below are only some embodiments of this application. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0068] Figure 1 This is a schematic diagram of the implementation environment for a method for obtaining the utilization rate of zeolite channels provided in an embodiment of this application;

[0069] Figure 2 This is a flowchart of a method for obtaining the utilization rate of zeolite channels provided in an embodiment of this application;

[0070] Figure 3 This is a planar schematic diagram of a zeolite unit cell structure model provided in an embodiment of this application;

[0071] Figure 4 This is a schematic diagram of a full-atom model provided in an embodiment of this application;

[0072] Figure 5This is a schematic diagram of a coarse-grained model provided in an embodiment of this application;

[0073] Figure 6 This is a flowchart of another method for obtaining the utilization rate of zeolite channels provided in the embodiments of this application;

[0074] Figure 7 This is a schematic diagram of a free heat diffusion process provided in an embodiment of this application;

[0075] Figure 8 This is a schematic diagram of a straight channel in a zeolite provided in an embodiment of this application;

[0076] Figure 9 This is a schematic diagram of a zeolite with a curved channel provided in an embodiment of this application;

[0077] Figure 10 This is a schematic diagram of the diffusion trajectory of an ethylene molecule provided in an embodiment of this application;

[0078] Figure 11 This is a flowchart of another method for obtaining the utilization rate of zeolite channels provided in the embodiments of this application;

[0079] Figure 12 This is a structural block diagram of a zeolite channel utilization acquisition device provided in an embodiment of this application;

[0080] Figure 13 This is a schematic diagram of the structure of a computer device provided in an embodiment of this application. Detailed Implementation

[0081] To make the objectives, technical solutions, and advantages of this application clearer, the embodiments of this application will be described in further detail below with reference to the accompanying drawings.

[0082] In this application, the terms "first," "second," etc., are used to distinguish identical or similar items with essentially the same function. It should be understood that there is no logical or temporal dependency between "first," "second," and "nth," nor are there any restrictions on quantity or execution order.

[0083] In this application, the term "at least one" means one or more, and "multiple" means two or more.

[0084] It should be noted that all information (including but not limited to user device information, user personal information, etc.), data (including but not limited to data used for analysis, stored data, displayed data, etc.), and signals involved in this application have been authorized by the user or fully authorized by all parties, and the collection, use, and processing of related data must comply with the relevant laws, regulations, and standards of the relevant countries and regions. For example, the diffusion trajectories involved in this application were obtained under full authorization.

[0085] The method for obtaining zeolite channel utilization rate provided in this application can be executed by a computer device. In some embodiments, the computer device is a terminal or a server. The implementation environment of the method for obtaining zeolite channel utilization rate provided in this application will be described below, taking a computer device as a server as an example.

[0086] Figure 1 This is a schematic diagram illustrating the implementation environment of a method for obtaining zeolite channel utilization provided in an embodiment of this application. See also... Figure 1 The implementation environment includes terminal 101 and server 102. Terminal 101 and server 102 can be connected directly or indirectly through wired or wireless networks, which is not limited herein.

[0087] In some embodiments, terminal 101 may be a smartphone, tablet computer, laptop computer, desktop computer, smart speaker, smartwatch, smart voice interaction device, smart home appliance, in-vehicle terminal, etc., but is not limited to these. Terminal 101 has an application installed and running that supports obtaining zeolite channel utilization rate. Illustratively, terminal 101 is a user-used terminal. Terminal 101 sends a zeolite channel utilization rate acquisition request to server 102 through the aforementioned application. This zeolite channel utilization rate acquisition request instructs the user to obtain the channel utilization rate corresponding to the current zeolite structure.

[0088] In some embodiments, server 102 can be a standalone physical server, a server cluster or distributed system composed of multiple physical servers, or a cloud server providing basic cloud computing services such as cloud services, cloud databases, cloud computing, cloud functions, cloud storage, network services, cloud communication, middleware services, domain name services, security services, CDN (Content Delivery Network), big data, and artificial intelligence platforms. Server 102 provides background services for applications that support zeolite channel utilization rate acquisition. Illustratively, server 102 receives a zeolite channel utilization rate acquisition request sent by terminal 101, acquires the zeolite channel utilization rate corresponding to the current zeolite structure, and returns the zeolite channel utilization rate to terminal 101.

[0089] In some embodiments, server 102 undertakes the main computing work and terminal 101 undertakes the secondary computing work; or, server 102 undertakes the secondary computing work and terminal 101 undertakes the main computing work; or, server 102 and terminal 101 collaborate on computing using a distributed computing architecture.

[0090] Secondly, taking a computer device as an example, the implementation environment of the zeolite channel utilization rate acquisition method provided in this application embodiment is introduced. This terminal can be implemented in various possible ways as described above for terminal 101. An application program supporting zeolite channel utilization rate acquisition is installed and runs on the terminal. Through this application program, the terminal acquires the zeolite channel utilization rate corresponding to the current zeolite structure.

[0091] Those skilled in the art will understand that the number of terminals and servers described above can be more or less. For example, there may be only one terminal, or there may be dozens or hundreds of terminals, or even more. This application does not limit the number or type of terminals, or the number or type of servers.

[0092] In some embodiments, the aforementioned wireless or wired networks use standard communication technologies and / or protocols. The network is typically the Internet, but can be any network, including but not limited to Local Area Networks (LANs), Metropolitan Area Networks (MANs), Wide Area Networks (WANs), mobile, wired or wireless networks, private networks, or any combination of virtual private networks. In some embodiments, technologies and / or formats, including Hypertext Markup Language (HTML), Extensible Markup Language (XML), etc., are used to represent data exchanged over the network. Furthermore, conventional encryption technologies such as Secure Socket Layer (SSL), Transport Layer Security (TLS), Virtual Private Networks (VPNs), and Internet Protocol Security (IPsec) can be used to encrypt all or some links. In other embodiments, custom and / or dedicated data communication technologies can be used to replace or supplement the aforementioned data communication technologies.

[0093] The following describes the method for obtaining the utilization rate of zeolite channels provided in the embodiments of this application, which is applied to the above-described implementation environment.

[0094] Figure 2 This is a flowchart of a method for obtaining the utilization rate of zeolite channels provided in an embodiment of this application, such as... Figure 2 As shown, the method includes the following steps:

[0095] 201. The computer equipment simulates the diffusion process of ethylene molecules in zeolite based on the zeolite cell structure model and the ethylene structure model, and obtains the diffusion trajectories of multiple ethylene molecules. The zeolite cell structure model indicates the structure of zeolite, and the ethylene structure model indicates the structure of ethylene molecules. The diffusion process includes multiple moments, and the diffusion trajectory includes the position of ethylene molecules at these multiple moments.

[0096] Zeolite is a porous crystalline material whose structure is typically composed of sites formed by silicon and aluminum atoms bonded to oxygen. Of course, zeolite can also contain other atoms, which is not limited in this application. The zeolite single cell is the basic unit in the zeolite structure. The zeolite used in the simulation process of this application is a zeolite supercell, which comprises multiple zeolite single cells connected in three-dimensional space by oxygen bridges. Within the zeolite supercell, soft hinges on the oxygen atoms connect these sites, forming SBUs (Secondary Building Units). These SBUs are arranged into multiple rings of different sizes, which are sequentially connected to form the complete structure of the zeolite supercell. The zeolite cell structure model is a model created based on the current zeolite supercell structure. Figure 3 This is a planar schematic diagram of a zeolite unit cell structure model provided in an embodiment of this application, as shown below. Figure 3 As shown, the zeolite cell structure exhibited by this model consists of rings formed by multiple SBUs.

[0097] The ethylene structural model is a model created based on the structure of the ethylene molecule, and can be as follows: Figure 4 The all-atom model shown can also be as follows: Figure 5 The coarse-grained model shown is not limited in this application. The all-atom model includes two carbon atoms (C), four hydrogen atoms (H), and the bond structure between these six atoms, while the coarse-grained model includes two pseudoatoms (CH2) and the bond structure between these two pseudoatoms. The diffusion process of ethylene molecules in zeolite is the process of ethylene molecules moving within the zeolite under the influence of intermolecular forces. The diffusion trajectory of ethylene molecules can be represented by the coordinates of the positions of the ethylene molecules at the aforementioned multiple moments.

[0098] In this embodiment of the application, the computer device simulates the diffusion process of ethylene molecules in zeolite using relevant simulation software based on a pre-set zeolite cell structure model and ethylene structure model, and obtains the diffusion trajectories of multiple ethylene molecules.

[0099] 202. The computer device determines the effective trajectory length of each ethylene molecule based on the diffusion trajectory of each ethylene molecule. The effective trajectory length indicates the length that the ethylene molecule moves in the pores of the zeolite, and the pores are used to adsorb the ethylene molecules.

[0100] Zeolite contains pores for adsorbing ethylene molecules, as well as spaces that do not have adsorption function. During the diffusion of ethylene molecules, ethylene molecules can move in the pores and in the spaces that do not have adsorption function, so the diffusion trajectory of ethylene molecules may include the trajectory of ethylene molecules moving in the pores and the trajectory of ethylene molecules moving in the aforementioned spaces.

[0101] In this embodiment of the application, the computer device extracts the length of the ethylene molecule's movement in the pores from the diffusion trajectory of the ethylene molecule by comparing the diffusion trajectory of each ethylene molecule with the position of the pores in the zeolite, thereby obtaining the effective trajectory length of the ethylene molecule.

[0102] 203. Computer equipment determines the pore utilization rate of zeolite based on the effective trajectory length of multiple ethylene molecules and the total pore length of zeolite. The pore utilization rate indicates the adsorption capacity of zeolite.

[0103] The total pore length of the zeolite refers to the total length of the pores in the zeolite used in the simulation process of this application. The pore utilization rate indicates the adsorption capacity of the zeolite; the higher the pore utilization rate, the stronger the adsorption capacity of the zeolite, and the lower the pore utilization rate, the weaker the adsorption capacity of the zeolite.

[0104] In this embodiment, the computer device adds up the effective trajectory lengths of multiple ethylene molecules, and divides the sum by the total pore length of the zeolite to obtain the pore utilization rate of the zeolite.

[0105] The zeolite channel utilization method provided in this application simulates the diffusion process of ethylene in a preset zeolite structure to obtain the diffusion trajectories of multiple ethylene molecules. Since these diffusion trajectories include the positions of ethylene molecules at multiple moments, the effective trajectory length (the length the ethylene molecule travels within the zeolite channel) can be determined based on these trajectories. Furthermore, since the channels are used to adsorb ethylene molecules, the effective trajectory length reflects the length of the channels in the zeolite that effectively perform adsorption. By using the effective trajectory length and the total zeolite channel length, the zeolite channel utilization rate can be obtained. This eliminates the need for extensive calculations to verify whether every position traversed by the ethylene molecule is an adsorption site, and then using the adsorption sites to obtain the channel utilization rate. This reduces the computational resources consumed in obtaining the zeolite channel utilization rate and improves the efficiency of obtaining it.

[0106] The above content briefly describes the method for obtaining the zeolite channel utilization rate provided in the embodiments of this application. The following section, in conjunction with... Figures 6 to 11 The method will be explained in detail.

[0107] Figure 6 This is a flowchart of a method for obtaining the utilization rate of zeolite channels provided in an embodiment of this application, such as... Figure 6 As shown, the method includes the following steps.

[0108] 601. The computer equipment constructs a zeolite cell structure model based on the zeolite cell structure parameters. The zeolite cell structure model indicates the structure of the zeolite.

[0109] The zeolite cell structure parameters include the type of atoms contained in the zeolite cell, the number of atoms, the type of bonds between atoms, and the number of bonds between atoms, etc., which are not limited in this application.

[0110] In this embodiment, the computer device responds to the input operation of zeolite cell structure parameters, or receives zeolite cell structure parameters sent by other computer devices, inputs the zeolite cell structure parameters into relevant simulation software, and constructs a zeolite cell structure model through the modeling function of the relevant simulation software. The relevant simulation software can be any software with simulation capabilities, and this application does not limit its scope.

[0111] In some embodiments, the zeolite cell structure parameters indicate that the zeolite structure adopts a rigid structure, and the computer device constructs a zeolite cell structure model based on the rigid structure. Here, a rigid structure means that during the diffusion of ethylene molecules, the atoms in the zeolite cell will not be displaced under the influence of intermolecular forces. Using a rigid zeolite cell structure model to simulate the diffusion process can reduce the computational resources consumed in the simulation and improve the simulation efficiency.

[0112] In some embodiments, the zeolite unit cell structure model indicates that the zeolite structure adopts a flexible structure, and the computer device constructs a zeolite unit cell structure model based on the flexible structure. Here, the flexible structure refers to the displacement of atoms in the zeolite unit cell under the influence of intermolecular forces during the diffusion of ethylene molecules. Using a flexible zeolite unit cell structure model to simulate the diffusion process makes the simulated diffusion process more consistent with the actual diffusion process of ethylene molecules, thus improving the accuracy of the simulation.

[0113] The above content explains the process of constructing the zeolite unit cell structure model. The following... Figure 3 This is an example of a zeolite unit cell structure model. Figure 3 The diagram shows a zeolite unit cell structure model of MFI type ZSM-5 pure silica zeolite. This model comprises 2×2×2 zeolite unit cells, containing 2304 atoms. Of these, there are 768 silicon atoms (Si) and 1536 oxygen atoms (O). In some embodiments, a computer device can use this zeolite unit cell structure model as a repeating unit to construct a zeolite containing 8×8×8 zeolite unit cells, and use this zeolite as the zeolite for subsequent simulations. Of course, the computer device can also use this zeolite unit cell structure model as a repeating unit to construct zeolites containing a larger number of zeolite unit cells; this application does not limit this.

[0114] 602. The computer equipment constructs an ethylene structure model based on the ethylene structure parameters. The ethylene structure model indicates the structure of the ethylene molecule.

[0115] The structural parameters of ethylene include the type of atoms contained in the ethylene molecule, the number of atoms, the type of bonds between atoms, and the number of bonds between atoms, etc., which are not limited in this application.

[0116] In this embodiment of the application, the computer device responds to the input operation of ethylene structural parameters, or receives ethylene structural parameters sent by other computer devices, inputs the ethylene structural parameters into relevant simulation software, and constructs an ethylene structural model through the modeling function of the relevant simulation software.

[0117] In some embodiments, the above-mentioned ethylene structural parameters indicate that the ethylene structural model is as follows: Figure 4 The all-atom model shown is constructed by computer equipment based on the structural parameters of ethylene. Because the all-atom model more closely resembles the actual structure of the ethylene molecule, using it to simulate the diffusion process ensures that the simulated diffusion process more accurately reflects the actual diffusion process of ethylene molecules, thus improving the accuracy of the simulation.

[0118] In some embodiments, the above-mentioned ethylene structural parameters indicate that the ethylene structural model is as follows: Figure 5 The coarse-grained model shown is constructed by computer equipment based on the structural parameters of ethylene. Since the amount of data corresponding to the coarse-grained model is relatively small, using a coarse-grained model to simulate the diffusion process can reduce the computational resources consumed by the simulation and improve the efficiency of the simulation.

[0119] In some embodiments, when the ethylene structural parameters indicate that the ethylene structural model is an all-atomic model, considering the interactions of bond lengths (two-body potential), bond angles (three-body potential), dihedral angles (four-body potential), and electrostatic forces, the ethylene structural parameters also include potential functions. For example, the interaction potential functions for bond lengths, bond angles, and dihedral angles within the ethylene molecule are all set to harmonic potential functions. Considering the atomic charge-force relationships, the ethylene structural parameters also include the charge carried by carbon atoms and hydrogen atoms. For example, in the ethylene structural parameters, the charge carried by carbon atoms is -0.2, and the charge carried by hydrogen atoms is +0.1. By setting the above ethylene structural parameters, the ethylene structural model can be made more consistent with the actual structure of the ethylene molecule, thereby making the simulated diffusion process more consistent with the actual diffusion process of the ethylene molecule and improving the accuracy of the simulation.

[0120] 603. The computer equipment simulates the free thermal diffusion process of ethylene molecules outside the zeolite based on the zeolite cell structure model and the ethylene structure model, and obtains the initial position of the ethylene molecules.

[0121] The initial position of the ethylene molecule is the position of the ethylene molecule after free thermal diffusion, which is the position of the ethylene molecule in thermodynamic equilibrium. The initial positions of multiple ethylene molecules in the outer space are the initial states for simulating the diffusion process of ethylene molecules in zeolite.

[0122] In this embodiment, a computer device constructs a zeolite model based on a zeolite cell structure model and a preset zeolite size in relevant simulation software to simulate the aforementioned diffusion process. Within the peripheral space of the zeolite of a preset size, the computer device places a preset number of ethylene molecules into this peripheral space based on an ethylene structure model and preset placement positions. The computer device simulates a preset partial pressure for the ethylene molecules in this peripheral space and a preset temperature for the environment in which the ethylene molecules reside. At this partial pressure and temperature, the computer simulates the free thermal diffusion process of ethylene molecules outside the zeolite until the ethylene molecules in the peripheral space reach thermodynamic equilibrium, thus obtaining the initial positions of the ethylene molecules.

[0123] In some embodiments, during the above process, the computer device simulates the surface of the zeolite as a hard wall, meaning that when ethylene molecules reach the zeolite boundary, they are bounced back by the zeolite "wall" and thus do not enter the interior of the zeolite.

[0124] In some embodiments, during the construction of zeolite, a computer device utilizes the repeated extension of zeolite cells to construct supercells from single cells, wherein a single cell is a single zeolite cell conforming to the zeolite cell structure model, and a supercell is a zeolite comprising multiple of the aforementioned single cells.

[0125] In some embodiments, during the construction of the aforementioned peripheral space using the zeolite, a computer device extends outward by a predetermined length (e.g., 3 nm) from the zeolite as the center to obtain a simulated region, and the space between the simulated region and the zeolite is constructed as the aforementioned peripheral space. For example, Figure 7 This is a schematic diagram of a free thermal diffusion process provided in an embodiment of this application. Figure 7 This explanation uses zeolite as an example, where it is cubic in shape. Figure 7 As shown, the inner cube is zeolite, the outer cube is the simulation area, and the space between the inner and outer cubes is the outer space.

[0126] In some embodiments, the preset placement location is pre-set, indicating that the preset number of ethylene molecules are uniformly distributed in the peripheral space, or, as... Figure 7 As shown, ethylene molecules, indicating the preset molecular quantity, aggregate into two straight lines in the peripheral space; this application does not limit this. In the process of simulating free thermal diffusion, as... Figure 7As shown, ethylene molecules placed in the outer space at preset placement positions move from the preset placement positions to a position that reaches thermodynamic equilibrium through simulated free thermal diffusion.

[0127] In some embodiments, in determining the preset number of ethylene molecules, the computer device obtains the preset number of molecules based on the volume of the simulation region, the preset partial pressure, and the preset temperature using the following formula (1).

[0128] PV = NRT (1)

[0129] Wherein, P is used to indicate the preset partial pressure, V is used to indicate the volume of the simulation region, N is used to indicate the preset number of molecules, R is a fixed value, and T is used to indicate the preset temperature.

[0130] For example, in industrial production, the partial pressure of ethylene molecules is 0.14 bar, the temperature of the environment in which the ethylene molecules are located is 573 K, and the simulation region is the space obtained by increasing the size of a zeolite by 3 nm in each of its three dimensions. According to the above formula (1), the number of ethylene molecules placed in the simulation region is calculated to be 9. During the simulation of free thermal diffusion, the computer equipment simulates the free thermal diffusion of ethylene molecules outside the zeolite for 50 ps, ​​reaching a state of thermodynamic equilibrium.

[0131] The process of determining the preset number of molecules described above can be performed by the computer device in the embodiments of this application, or by other computer devices, and this application does not limit it in this regard.

[0132] By simulating the free thermal diffusion process of ethylene molecules outside the zeolite before simulating the diffusion process of ethylene molecules in the zeolite, until the ethylene molecules reach thermodynamic equilibrium, the distribution of ethylene molecules can be made as close as possible to the real situation, thus improving the accuracy of subsequent simulations of the diffusion process of ethylene molecules in the zeolite.

[0133] 604. The computer equipment simulates the diffusion process of ethylene molecules in zeolite based on the initial position of ethylene molecules, and obtains the diffusion trajectories of multiple ethylene molecules. The diffusion process includes multiple moments, and the diffusion trajectory includes the position of ethylene molecules at multiple moments.

[0134] The diffusion process includes multiple pre-set time points. For example, during the diffusion process, each time step (e.g., 1000 fs) is considered a time point; this application does not limit this. The position of the ethylene molecule can be represented by the coordinates of the ethylene molecule in the simulation region. During the diffusion process, the ethylene molecule diffuses from the outer space of the zeolite to the outer surface of the zeolite (external diffusion), and then diffuses from the outer surface of the zeolite to the interior of the pores (internal diffusion).

[0135] In this embodiment of the application, the computer device uses the molecular dynamics module of the relevant simulation software to simulate the diffusion process (adsorption-diffusion kinetics) of ethylene in zeolite based on the initial position of ethylene molecules, and obtains the diffusion trajectories of multiple ethylene molecules.

[0136] In some embodiments, during the recording of the diffusion trajectory of ethylene molecules, for each ethylene molecule, the position of the ethylene molecule at a second time moment is obtained based on the position and velocity of the ethylene molecule at a first time moment, where the first time moment is a time moment prior to the second time moment. The first time moment and the second time moment can be any of the aforementioned multiple time moments, or they can be times between adjacent times among the aforementioned multiple time moments; this application does not limit the specific time moment.

[0137] In some embodiments, each acquisition of the position at the second moment described above constitutes one step for the computer device. During the simulation of the diffusion process to obtain the diffusion trajectories of multiple ethylene molecules, the computer device marks each ethylene molecule in the simulation area to track the movement of each ethylene molecule. After each preset number of steps, the position of the ethylene molecule is saved, thus obtaining its diffusion trajectory. For example, the computer device saves the coordinates of the ethylene molecule every 1000 steps.

[0138] In some embodiments, the diffusion trajectory also includes the trajectory of ethylene molecules moving during free thermal diffusion. For example, the diffusion trajectory includes a total of 3 million steps (3 ns) of the trajectory of ethylene molecules, the first 50,000 steps (50 ps) being the trajectory of ethylene molecules moving during free thermal diffusion, and the remaining steps being the trajectory of ethylene molecules moving during diffusion of zeolite.

[0139] In some embodiments, during the simulation of the diffusion process described above, the computer device employs kinetic principles to simulate the diffusion of ethylene molecules in zeolite, obtaining the diffusion trajectories of multiple ethylene molecules. For example, the simulation of the diffusion process is achieved by integrating the classical Newtonian equations of motion. During the simulation, the computer device operates under an NVT canonical ensemble, using a preset thermostat to control the temperature in the simulation region. When calculating the position and velocity of ethylene molecules by integrating the classical Newtonian equations of motion, the computer device uses the velocity Verlet algorithm for time integration to calculate the position and velocity of ethylene molecules at the second time step based on the temperature in the simulation region, the number of ethylene molecules in the simulation region, and the duration between the first and second time steps (e.g., 1 fs). Here, the NVT canonical ensemble means that the number of ethylene molecules, the volume of the simulation region, and the temperature in the simulation region remain constant.

[0140] Steps 601 to 604 above are a possible implementation method for simulating the diffusion process of ethylene molecules in zeolite based on the zeolite cell structure model and the ethylene structure model by computer equipment, and obtaining the diffusion trajectories of multiple ethylene molecules. In this possible implementation method, the computer equipment first simulates the free thermal diffusion process of ethylene molecules, and then simulates the diffusion process of ethylene molecules in zeolite, which can improve the accuracy of simulating the diffusion process of ethylene molecules in zeolite.

[0141] 605. Computer equipment obtains the coordinates of the pores in zeolite, which are used to adsorb ethylene molecules.

[0142] The channels in zeolite include straight channels and curved channels (Z-channels). Figure 8 This is a schematic diagram of a straight channel in a zeolite provided in an embodiment of this application. Figure 9 This is a schematic diagram of a zeolite with bends in its channels, provided in an embodiment of this application. Figure 8 For example, see Figure 8 A channel is formed by connecting multiple rings in a direction perpendicular to the ring plane. The coordinates of the channel include the coordinates of the center points of each of the rings. Of course, the coordinates of the channel can also include the coordinates of the center points of each of the rings; this application does not limit this. The coordinates of the channel can be output as a zeolite model coordinate file; this application does not limit this as well. Figure 8 For example, Figure 8 The decagon in the diagram is a ring on the channel, and the center point of the ring is the center point of each vertex of the decagon.

[0143] In this embodiment of the application, for each channel in the zeolite, the computer device obtains the coordinates of the center point of the ring on the channel based on the zeolite cell structure model, and thus obtains the coordinates of the channel.

[0144] 606. The computer device obtains the total length of the pores in the zeolite based on the coordinates of the pores.

[0145] The total pore length (L_pore) of zeolite refers to the sum of the lengths of all pores in the zeolite.

[0146] In this embodiment of the application, for each channel of the zeolite, the computer device obtains the distance between preset rings based on the coordinates of the center point of a preset ring in the coordinate system of the channel, and adds the distances between the preset rings of the channel to obtain the length of the channel. The computer device adds the lengths of each channel of the zeolite to obtain the total length of the zeolite channels.

[0147] In some embodiments, if the center point coordinates of multiple rings on a channel have the same value in any dimension of three-dimensional space, then the channel is a straight channel. The aforementioned preset rings are the rings at both ends of the channel. The computer device obtains the distance between the rings at both ends of the channel to obtain the length of the channel. For example, Figure 8 In the middle, the straight channel is in the y-direction, and the length of the straight channel is the length of the zeolite in the y-direction.

[0148] In some embodiments, if the center point coordinates of multiple rings on a channel have different values ​​in each dimension of three-dimensional space, then the channel is a curved channel. A predefined ring is a ring at the turning point of the curved channel. The computer device obtains the distances between multiple sets of adjacent turning points of the curved channel and adds these distances together to obtain the length of the channel. Here, a ring at a turning point refers to a ring at a turning point where, in a dimension where the center point coordinates of multiple rings have the same value, the value of a certain ring in that dimension differs from the value of the adjacent ring in the corresponding dimension. For example, ... Figure 9 As shown, the curved channel is on the xz plane, and the length of the curved channel is obtained by summing the lengths of multiple broken lines.

[0149] Steps 605 to 606 above are one possible way for a computer device to obtain the total length of the pores of zeolite. It should be noted that steps 605 to 606 above can be performed after steps 607 to 609 below, and this application does not limit this.

[0150] 607. For each ethylene molecule, the computer device obtains the length of at least one effective trajectory segment of the ethylene molecule based on the diffusion trajectory of the ethylene molecule, the effective trajectory segment length indicating the length of continuous movement of the ethylene molecule in the pores of the zeolite.

[0151] Among them, such as Figure 8 and Figure 9 As shown, the space formed by decagonal rings in zeolite is a channel with adsorption function, while the remaining space in zeolite is a space without adsorption function. Figure 10 This is a visual schematic diagram of the diffusion trajectory of an ethylene molecule provided in an embodiment of this application, such as... Figure 10 As shown, ethylene molecules can move within the pores and also within spaces that do not have adsorption capabilities.

[0152] In this embodiment, for each ethylene molecule, if the first and second positions of the ethylene molecule are located within the channels of the zeolite, the computer device determines the first and second positions as valid positions of the ethylene molecule. The first position is the position of the ethylene molecule at a third time point, and the second position is the position of the ethylene molecule at a fourth time point, where the fourth time point is either before or after the third time point. The computer device determines at least one group of valid positions for the ethylene molecule, which includes multiple consecutive valid positions of the ethylene molecule. The computer device calculates the farthest distance between the multiple consecutive valid positions of the ethylene molecule to obtain the length of the valid trajectory segment corresponding to the group of valid positions. The position of the ethylene molecule can be the position of the center point of multiple atoms in the ethylene molecule; this application does not limit this.

[0153] In some embodiments, in determining whether an ethylene molecule is located within a zeolite channel (determining that ethylene diffusion occurs within the zeolite channel), for any given channel, if the ethylene molecule's location is within the spatial coordinate range of that channel, then the ethylene molecule is located within the zeolite channel; if the ethylene molecule's location is not within the spatial coordinate range of that channel, then the ethylene molecule is not located within the zeolite channel. The spatial coordinate range of the channel can be represented using the coordinates of zeolite atoms on the ring, indicating the space occupied by the channel in three-dimensional space. For example, as... Figure 8 As shown, each vertex of the decagon represents a zeolite atom. It can be seen that the xz plane is the plane containing the ring plane, and the y-direction is the direction of channel extension. The position of the ethylene molecule within the spatial coordinate range of the channel means that the coordinates of the ethylene molecule on the xz plane are within the ring plane (within the coordinate range formed by the various zeolite atoms on the ring of the channel), and the coordinates of the ethylene molecule in the y-direction are between the coordinates of the rings at both ends of the channel in the y-direction (within the coordinate range of the zeolite atoms on the rings at both ends of the channel in the y-direction).

[0154] The above process determines whether an ethylene molecule is within the pore by comparing its position with the coordinates of zeolite atoms at the pore edge. Simultaneously, if at least one of the positions preceding or following the current ethylene molecule's position is still within the pore, the diffusion trajectory between these two positions is considered a diffusion trajectory segment of the ethylene molecule within the pore. This process uses the farthest distance between multiple consecutive effective positions of the ethylene molecule (i.e., the maximum pore length covered by the corresponding diffusion trajectory segment) as the effective trajectory segment length. This avoids factoring in the repeated length caused by the ethylene molecule diffusing back and forth within the pore, thus improving the accuracy of the effective trajectory segment length.

[0155] In some embodiments, after simulating the diffusion process described above, the computer device obtains data (trajectory file) containing diffusion trajectories of multiple ethylene molecules. Before obtaining the effective trajectory segment length of the ethylene molecules, the computer device extracts the diffusion trajectories of multiple ethylene molecules from the data based on the label of each ethylene molecule.

[0156] 608. The computer equipment adds up the lengths of the effective trajectory segments corresponding to multiple effective position groups of ethylene molecules to obtain the effective trajectory length of the ethylene molecule. The effective trajectory length indicates the length of the ethylene molecule that moves in the pores of the zeolite.

[0157] In this embodiment of the application, for each ethylene molecule, the computer device adds up the lengths of multiple effective trajectory segments corresponding to the ethylene molecule to obtain the effective trajectory length (L_occupied) of the ethylene molecule.

[0158] Steps 607 to 608 above are a possible implementation method for a computer device to determine the effective trajectory length of each ethylene molecule based on the diffusion trajectory of each ethylene molecule. This method obtains the effective trajectory length of the ethylene molecule by comparing the movement trajectory of the ethylene molecule with the spatial coordinate range of the pore. It does not require a large amount of calculation to check whether every position passed by the ethylene molecule is an adsorption site, thus reducing the computational resources consumed in obtaining the pore utilization rate of zeolite and improving the efficiency of obtaining the pore utilization rate of zeolite.

[0159] 609. The computer equipment adds up the effective trajectory lengths of multiple ethylene molecules to obtain the total effective length of the zeolite.

[0160] The effective total length refers to the length of the channels in the zeolite that are effectively utilized.

[0161] In this embodiment of the application, the computer device adds up the effective trajectory lengths of multiple ethylene molecules in the simulation region to obtain the total effective length of the zeolite.

[0162] 610. Based on the above effective total length and the total pore length of the zeolite, the computer equipment determines the pore utilization rate of the zeolite, which indicates the adsorption capacity of the zeolite.

[0163] In this embodiment, the computer device divides the effective total length of the zeolite by the total length of the pores to obtain the pore utilization rate of the zeolite (i.e., pore utilization rate = L_occupied / L_pore).

[0164] Steps 609 to 610 above represent a possible implementation method for determining the pore utilization rate of zeolite based on the effective trajectory lengths of multiple ethylene molecules and the total pore length of the zeolite. This implementation method uses length to obtain the pore utilization rate of zeolite. Compared with the traditional method of using the effective utilization rate of adsorption sites to characterize the pore utilization rate of zeolite, it avoids the need for extensive calculations to verify whether every position traversed by ethylene molecules is an adsorption site, thus reducing the computational resources consumed in obtaining the pore utilization rate of zeolite and improving the efficiency of obtaining the pore utilization rate of zeolite. In addition, since points are discretized as lines, using length to obtain the pore utilization rate of zeolite also yields a more accurate pore utilization rate.

[0165] The above process utilizes computer simulation and mathematical statistical algorithms to study the ethylene distillation process. By studying the adsorption and diffusion behavior of ethylene molecules in zeolite, the zeolite structure can be designed and optimized. This enables the design and production of zeolites with strong adsorption capacity for ethylene molecules, thereby optimizing the ethylene zeolite adsorption and diffusion production process.

[0166] The zeolite channel utilization method provided in this application simulates the diffusion process of ethylene in a pre-defined zeolite structure to obtain the diffusion trajectories of multiple ethylene molecules. Since these diffusion trajectories include the positions of ethylene molecules at multiple moments, the effective trajectory length (the length the ethylene molecule travels within the zeolite channel) can be determined based on these trajectories. Furthermore, since the channels are used to adsorb ethylene molecules, the effective trajectory length reflects the length of the channels in the zeolite that effectively perform adsorption. By using the effective trajectory length and the total length of the zeolite channels, the zeolite channel utilization rate can be obtained. This eliminates the need for extensive calculations to verify whether every position traversed by the ethylene molecule is an adsorption site, and then using the adsorption sites to obtain the channel utilization rate. This reduces the computational resources consumed in obtaining the zeolite channel utilization rate and improves the efficiency of obtaining it. Moreover, the above process uses coordinates and other numerical values ​​to describe the difficult-to-observe microscopic behavior. Calculations using coordinates and other numerical values ​​result in a precise and objective calculation structure, and the calculation process is programmable, improving both the accuracy and efficiency of obtaining the zeolite channel utilization rate. Furthermore, because this application reduces the computational resources consumed in obtaining zeolite channel utilization, it can use larger zeolites (such as micron-sized zeolites) for simulation. This makes the size of the zeolites used in the simulation closer to the size of zeolites actually used in industrial production, thus improving the accuracy of the simulation. Finally, by simulating the above diffusion process, relevant personnel can improve their understanding of the adsorption and diffusion behavior of ethylene molecules in zeolites. For example, what pore shapes have a stronger adsorption capacity for ethylene molecules, and under what zeolite structures is the diffusion of ethylene molecules better, etc., which facilitates the accumulation of experience for zeolite structure design.

[0167] The above description provides an exemplary illustration of the process for obtaining the pore utilization rate of zeolite. In some embodiments, after obtaining the pore utilization rate of zeolite, the computer device can automatically adjust the structure of the zeolite, or relevant personnel can adjust the structure of the zeolite. The computer device repeats the process of obtaining the pore utilization rate based on the adjusted zeolite structure, thereby realizing the study of the correlation between zeolite structure and pore utilization rate.

[0168] The structure of zeolite includes structural features such as the pore size, pore shape, and pore length. Adjusting the structure of zeolite involves adjusting the pore size, pore shape, and pore length, which is not limited in this application. The structure of zeolite can be represented by the number of zeolite unit cells and the aforementioned zeolite unit cell structure. Adjusting the structure of zeolite can be achieved in various ways, such as adding atoms of other elements to the zeolite, or changing the bonding mode of oxygen and silicon atoms in the zeolite to adjust the pore size; or changing the proportion of pores in the zeolite (changing the porosity) to adjust the pore length; or changing straight pores in the zeolite to curved pores to adjust the pore shape.

[0169] The following is combined Figure 11 The methods for obtaining the utilization rate of zeolite channels are summarized and explained above. For example... Figure 11 As shown, the execution of this method includes four processes: model building and kinetic simulation, calculation of the total pore length of the zeolite, calculation of the effective total length of the zeolite, and calculation of the pore utilization rate of the zeolite.

[0170] The model construction and dynamic simulation include: constructing a zeolite unit cell structure model, constructing an ethylene structure model, and simulating the adsorption and diffusion of ethylene molecules in zeolite through molecular dynamics.

[0171] Calculating the total pore length of zeolite involves: marking the coordinates of the pores according to the zeolite cell structure model, and calculating the total pore length based on the coordinates of the pores.

[0172] Calculating the effective total length of zeolite involves: extracting the diffusion trajectory of each ethylene molecule from the trajectory file, determining the effective trajectory segment length of each ethylene molecule based on its diffusion trajectory, and calculating the effective trajectory length of each ethylene molecule based on its effective trajectory segment length.

[0173] Calculating the pore utilization rate of zeolite involves: superimposing the effective trajectory lengths of all ethylene molecules to obtain the total effective length of the zeolite, and calculating the pore utilization rate based on the total effective length of the zeolite and the total pore length.

[0174] In some embodiments, such as Figure 11As shown, after obtaining the pore utilization rate, the computer equipment can adjust the structure of the zeolite based on the pore utilization rate.

[0175] Figure 12 This is a structural block diagram of a zeolite channel utilization rate acquisition device provided in an embodiment of this application. This device is used to perform the steps of the above-described zeolite channel utilization rate acquisition method, see below. Figure 12 The zeolite channel utilization acquisition device includes:

[0176] The first simulation module 1201 is used to simulate the diffusion process of ethylene molecules in zeolite based on the zeolite cell structure model and the ethylene structure model, and obtain the diffusion trajectories of multiple ethylene molecules. The zeolite cell structure model indicates the structure of zeolite, and the ethylene structure model indicates the structure of ethylene molecules. The diffusion process includes multiple time points, and the diffusion trajectory includes the position of ethylene molecules at multiple time points.

[0177] The effective trajectory length determination module 1202 is used to determine the effective trajectory length of each ethylene molecule based on the diffusion trajectory of each ethylene molecule. The effective trajectory length indicates the length that the ethylene molecule moves in the pores of the zeolite, which are used to adsorb ethylene molecules.

[0178] The utilization rate determination module 1203 is used to determine the pore utilization rate of zeolite based on the effective trajectory length of multiple ethylene molecules and the total pore length of zeolite. The pore utilization rate indicates the adsorption capacity of zeolite.

[0179] Optionally, the above-mentioned device further includes:

[0180] The first model construction module is used to construct a zeolite cell structure model based on the zeolite cell structure parameters.

[0181] The second model building module is used to build an ethylene structure model based on the ethylene structure parameters;

[0182] The second simulation module is used to simulate the free thermal diffusion process of ethylene molecules outside the zeolite based on the zeolite unit cell structure model and the ethylene structure model, so as to obtain the initial position of the ethylene molecules.

[0183] Optionally, the first simulation module 1201 described above is used for:

[0184] For each ethylene molecule, the position of the ethylene molecule at the second moment is obtained based on the position and velocity of the ethylene molecule at the first moment, where the first moment is the moment before the second moment.

[0185] Optionally, the above-mentioned effective trajectory length determination module 1202 includes:

[0186] The fragment length determination unit is used to obtain at least one effective trajectory fragment length of each ethylene molecule based on the diffusion trajectory of the ethylene molecule. The effective trajectory fragment length indicates the length of continuous movement of the ethylene molecule in the pores of the zeolite.

[0187] The first superposition unit is used to add up the lengths of the effective trajectory segments corresponding to multiple effective position groups of ethylene molecules to obtain the effective trajectory length of ethylene molecules.

[0188] Optionally, the above-mentioned segment length determination unit is used for:

[0189] For each ethylene molecule, if the first and second positions of the ethylene molecule are in the channels of the zeolite, then the first and second positions are determined as the effective positions of the ethylene molecule. The first position is the position of the ethylene molecule at the third time, and the second position is the position of the ethylene molecule at the fourth time. The fourth time is the time before or after the third time.

[0190] Determine at least one effective position group of an ethylene molecule, wherein the effective position group includes multiple consecutive effective positions of the ethylene molecule;

[0191] The longest distance between multiple consecutive valid positions is counted to obtain the length of the valid trajectory segment corresponding to the valid position group.

[0192] Optionally, the utilization determination module 1203 includes:

[0193] The total pore length acquisition unit is used to acquire the total pore length of zeolite.

[0194] The second superposition unit is used to add the effective trajectory lengths of multiple ethylene molecules to obtain the total effective length of the zeolite.

[0195] The utilization rate acquisition unit is used to divide the effective total length of zeolite by the total length of the pores to obtain the pore utilization rate of zeolite.

[0196] Optionally, the above-mentioned total length acquisition unit for the channel includes:

[0197] The third superposition subunit is used to add the distances between the preset rings of the zeolite channels to obtain the length of the channels for each channel.

[0198] The fourth superposition subunit is used to add up the length of each channel of the zeolite to obtain the total length of the zeolite channels.

[0199] Optionally, the aforementioned third superposition subunit is used for:

[0200] If the channel is a straight channel, calculate the distance between the rings at both ends of the channel to obtain the length of the channel;

[0201] If the channel is curved, obtain the distance between the rings at multiple adjacent turning points of the curved channel;

[0202] The length of the channel is obtained by adding the distances between the rings at multiple adjacent turning points.

[0203] It should be noted that the apparatus provided in the above embodiments, when obtaining the pore utilization rate of zeolite, is only illustrated by the division of the above functional modules. In practical applications, the above functions can be assigned to different functional modules as needed, that is, the internal structure of the apparatus can be divided into different functional modules to complete all or part of the functions described above. In addition, the apparatus and method embodiments provided in the above embodiments belong to the same concept, and their specific implementation process can be found in the method embodiments, which will not be repeated here.

[0204] Figure 13 This is a schematic diagram of a computer device 1300 provided in an embodiment of this application. The computer device 1300 can vary significantly due to different configurations or performance. It may include one or more CPUs (Central Processing Units) 1301 and one or more memories 1302. The memories 1302 store at least one computer program, which is loaded and executed by the processor 1301 to implement the zeolite channel utilization acquisition method provided in the above-described method embodiments. Of course, the computer device may also have wired or wireless network interfaces, a keyboard, and input / output interfaces for input and output. The computer device may also include other components for implementing device functions, which will not be elaborated here.

[0205] This application also provides a computer-readable storage medium storing at least one computer program. This computer program is loaded and executed by a processor of a computer device to implement the operations performed by the computer device in the zeolite channel utilization acquisition method of the above embodiments. For example, the computer-readable storage medium may be ROM (Read-Only Memory), RAM (Random Access Memory), CD-ROM (Compact Disc Read-Only Memory), magnetic tape, floppy disk, and optical data storage device, etc.

[0206] In some embodiments, the computer program involved in the present application embodiments may be deployed and executed on a computer device, or executed on multiple computer devices located in one location, or executed on multiple computer devices distributed in multiple locations and interconnected through a communication network. Multiple computer devices distributed in multiple locations and interconnected through a communication network may constitute a blockchain system.

[0207] This application also provides a computer program product or computer program, which includes computer program code stored in a computer-readable storage medium. A processor of a computer device reads the computer program code from the computer-readable storage medium and executes the computer program code, causing the computer device to perform the zeolite channel utilization acquisition method provided in the various optional implementations described above.

[0208] Those skilled in the art will understand that all or part of the steps of the above embodiments can be implemented by hardware or by a program instructing related hardware. The program can be stored in a computer-readable storage medium, such as a read-only memory, a disk, or an optical disk.

[0209] The above description is merely an optional embodiment of this application and is not intended to limit this application. Any modifications, equivalent substitutions, improvements, etc., made within the spirit and principles of this application should be included within the protection scope of this application.

Claims

1. A method for obtaining the utilization rate of zeolite channels, characterized in that, The method includes: The diffusion process of ethylene molecules in zeolite is simulated based on the zeolite cell structure model and the ethylene structure model, and the diffusion trajectories of multiple ethylene molecules are obtained. The zeolite cell structure model indicates the structure of the zeolite, and the ethylene structure model indicates the structure of the ethylene molecules. The diffusion process includes multiple time points, and the diffusion trajectory includes the position of the ethylene molecules at the multiple time points. Based on the diffusion trajectory of each ethylene molecule, the effective trajectory length of each ethylene molecule is determined, the effective trajectory length indicating the length the ethylene molecule moves in the pores of the zeolite, the pores being used to adsorb the ethylene molecule; The pore utilization rate of the zeolite is determined based on the effective trajectory length of multiple ethylene molecules and the total pore length of the zeolite, and the pore utilization rate indicates the adsorption capacity of the zeolite.

2. The method according to claim 1, characterized in that, Before simulating the diffusion process of ethylene molecules in zeolite based on the zeolite unit cell structure model and the ethylene structure model, the method further includes: Based on the zeolite unit cell structure parameters, a zeolite unit cell structure model is constructed. Based on the structural parameters of ethylene, construct an ethylene structural model; Based on the zeolite cell structure model and the ethylene structure model, the free thermal diffusion process of the ethylene molecule outside the zeolite is simulated to obtain the initial position of the ethylene molecule.

3. The method according to claim 1, characterized in that, The simulation of the diffusion process of ethylene molecules in zeolite yielded diffusion trajectories for multiple ethylene molecules, including: For each ethylene molecule, the position of the ethylene molecule at a second time is obtained based on the position and velocity of the ethylene molecule at a first time, where the first time is the time before the second time.

4. The method according to claim 1, characterized in that, Determining the effective trajectory length of each ethylene molecule based on its diffusion trajectory includes: For each ethylene molecule, based on the diffusion trajectory of the ethylene molecule, at least one effective trajectory segment length of the ethylene molecule is obtained, the effective trajectory segment length indicating the length of the ethylene molecule continuously moving in the channels of the zeolite; The effective trajectory length of the ethylene molecule is obtained by adding the lengths of the effective trajectory segments corresponding to multiple effective position groups of the ethylene molecule.

5. The method according to claim 4, characterized in that, Obtaining the length of at least one effective trajectory segment of the ethylene molecule based on its diffusion trajectory includes: For each ethylene molecule, if the first position and the second position of the ethylene molecule are in the channel of the zeolite, then the first position and the second position are determined as the effective positions of the ethylene molecule. The first position is the position of the ethylene molecule at the third time, and the second position is the position of the ethylene molecule at the fourth time. The fourth time is the time before or after the third time. Determine at least one effective position group of the ethylene molecule, the effective position group including a plurality of consecutive effective positions of the ethylene molecule; The length of the effective trajectory segment corresponding to the effective position group is obtained by calculating the farthest distance between the multiple consecutive effective positions.

6. The method according to claim 1, characterized in that, The determination of the pore utilization rate of the zeolite based on the effective trajectory length of multiple ethylene molecules and the total pore length of the zeolite includes: Obtain the total length of the channels in the zeolite; The effective total length of the zeolite is obtained by summing the effective trajectory lengths of multiple ethylene molecules. The pore utilization rate of the zeolite is obtained by dividing the effective total length of the zeolite by the total length of the pores.

7. The method according to claim 6, characterized in that, The total length of the channels for obtaining the zeolite includes: For each channel of the zeolite, the length of the channel is obtained by adding the distances between the pre-defined rings of the channel. The total length of the zeolite channels is obtained by adding the lengths of each channel.

8. The method according to claim 7, characterized in that, The step of adding the distances between the predetermined rings of the channel to obtain the length of the channel includes: If the channel is a straight channel, calculate the distance between the rings at both ends of the channel to obtain the length of the channel; If the channel is a curved channel, obtain the distance between the rings at multiple sets of adjacent turning points of the curved channel; The length of the channel is obtained by adding the distances between the rings at the multiple sets of adjacent turning points.

9. A device for obtaining the utilization rate of zeolite channels, characterized in that, The device includes: The first simulation module is used to simulate the diffusion process of ethylene molecules in zeolite based on the zeolite cell structure model and the ethylene structure model, and to obtain the diffusion trajectories of multiple ethylene molecules. The zeolite cell structure model indicates the structure of the zeolite, the ethylene structure model indicates the structure of the ethylene molecules, the diffusion process includes multiple time points, and the diffusion trajectory includes the position of the ethylene molecules at the multiple time points. An effective trajectory length determination module is used to determine the effective trajectory length of each ethylene molecule based on the diffusion trajectory of each ethylene molecule. The effective trajectory length indicates the length that the ethylene molecule moves in the pores of the zeolite, the pores being used to adsorb the ethylene molecule. A utilization rate determination module is used to determine the pore utilization rate of the zeolite based on the effective trajectory length of multiple ethylene molecules and the total pore length of the zeolite, wherein the pore utilization rate indicates the adsorption capacity of the zeolite.

10. A computer device, characterized in that, The computer device includes a processor and a memory, the memory being used to store at least one computer program, the at least one computer program being loaded by the processor and executing the method according to any one of claims 1 to 7.

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