Method and device for constructing virtual model of cement-based atomic structure, computer device and readable storage medium

Abstract

The application relates to a cement-based atomic structure virtual model construction method and device, computer equipment and a readable storage medium. The method comprises the following steps: acquiring modular virtual resources and model feature description parameters; the modular virtual resources comprise atomic group virtual resources; the atomic group virtual resources comprise atomic virtual models obtained by disassembling a tobermorite atomic virtual model; the model feature description parameters comprise parameters for defining key features of the cement-based atomic structure virtual model; the atomic virtual models are assembled to obtain a water-free cement-based atomic structure virtual model satisfying the model feature description parameters; water molecule virtual models are randomly filled into the water-free cement-based atomic structure virtual model according to filling positions of the water molecule virtual models, so that the cement-based atomic structure virtual model is obtained. The cement-based atomic structure virtual model can be more intelligently constructed by using the method.

Description

Technical Field

[0001] This application relates to the field of computer technology, and in particular to a method, apparatus, computer device, computer-readable storage medium, and computer program product for constructing a cement-based atomic structure virtual model. Background Technology

[0002] Cement-based atomic structure modeling and simulation are of great significance in modern building materials research, providing a powerful tool for understanding the microscopic mechanisms of cement hydration products (such as CSH gel).

[0003] In cement-based atomic structure modeling, related technologies use tobermorite as the basis for defect-free atomic structures. First, all water molecules and some neutral silicate groups are removed to construct a defective cement-based atomic structure model. Subsequently, water molecules are introduced using the grand canonical Calomont method to further optimize the system structure. However, this method for constructing cement-based atomic models is inefficient and highly subjective; the generation of defects relies entirely on manual removal, making it impossible to intelligently construct virtual models of cement-based atomic structures.

[0004] Therefore, the related technologies suffer from low intelligence in the process of constructing virtual models of cement-based atomic structures. Summary of the Invention

[0005] Therefore, it is necessary to provide a method, apparatus, computer equipment, computer-readable storage medium, and computer program product for constructing cement-based atomic structure virtual models that can more intelligently construct the aforementioned technical problems.

[0006] In a first aspect, this application provides a method for constructing a virtual model of a cement-based atomic structure, comprising:

[0007] Modular virtual resources and model feature description parameters are obtained; the modular virtual resources include atomic swarm virtual resources; the atomic swarm virtual resources include atomic virtual models obtained by disassembling the Toby mullite atomic virtual model; the model feature description parameters include parameters used to define the key features of the cement-based atomic structure virtual model;

[0008] The atomic virtual model is assembled to obtain an anhydrous cement-based atomic structure virtual model that satisfies the model feature description parameters;

[0009] According to the filling positions corresponding to the water molecule virtual model, the water molecule virtual model is randomly filled into the anhydrous cement-based atomic structure virtual model to obtain the cement-based atomic structure virtual model.

[0010] In one embodiment, the model feature description parameters include the absolute value of the allowable charge deviation of a single unit cell; the assembly of the atomic virtual model to obtain an anhydrous cement-based atomic structure virtual model that satisfies the model feature description parameters includes:

[0011] According to the preset single-cell assembly rules, the atomic virtual model is assembled to obtain multiple target single-cell virtual models; the charge deviation value of the target single-cell virtual model satisfies the absolute value of the allowable charge deviation of the single cell.

[0012] The target single-cell virtual model is assembled to obtain the anhydrous cement-based atomic structure virtual model.

[0013] In one embodiment, the model feature description parameters further include atomic ratio and supercell size; the atomic ratio includes the ratio of host atoms to guest atoms; the assembly of the target single-cell virtual model to obtain the anhydrous cement-based atomic structure virtual model includes:

[0014] The number of target guest atoms is determined based on the atomic ratio and the number of host atoms.

[0015] By performing Gaussian sampling on the first single-cell virtual model, the first single-cell virtual model is assembled until the number of actual guest atoms in the assembled first single-cell virtual model reaches the target number of guest atoms, thus obtaining a single-cell virtual model assembly; the first single-cell virtual model is the target single-cell virtual model containing guest atom virtual models.

[0016] By performing Gaussian sampling on the second single-cell virtual model, the second single-cell virtual model is filled into the single-cell virtual model assembly until the size of the filled single-cell virtual model assembly meets the supercell size, thus obtaining the anhydrous cement-based atomic structure virtual model; the second single-cell virtual model is the target single-cell virtual model that does not contain guest atom virtual models.

[0017] In one embodiment, the step of filling the second single-cell virtual model assembly with the second single-cell virtual model by Gaussian sampling until the size of the filled single-cell virtual model assembly meets the supercell size, thereby obtaining the anhydrous cement-based atomic structure virtual model, includes:

[0018] The assembly of single-cell virtual models that meet the supercell size is used as the supercell virtual model.

[0019] Obtain the total charge of the supercell virtual model. If the total charge of the supercell virtual model satisfies the charge balance condition, use the supercell virtual model as the virtual model of the anhydrous cement-based atomic structure.

[0020] In one embodiment, the model feature description parameters include atomic ratio; the atomic ratio includes the ratio of water molecules to the main atoms; the step of randomly filling the anhydrous cement-based atomic structure virtual model with the water molecule virtual model according to the filling position corresponding to the water molecule virtual model to obtain the cement-based atomic structure virtual model includes:

[0021] According to the atomic ratio and the filling position, the water molecule virtual model is randomly filled into the anhydrous cement-based atomic structure virtual model to obtain the filled anhydrous cement-based atomic structure virtual model.

[0022] The atomic positions corresponding to the water molecule virtual model in the filled anhydrous cement-based atomic structure virtual model are detected. If the atomic positions do not overlap, the filled anhydrous cement-based atomic structure virtual model is used as the cement-based atomic structure virtual model.

[0023] In one embodiment, obtaining the modular virtual resources and model feature description parameters includes:

[0024] Obtain the virtual atomic model of the Toby mullite;

[0025] Disassemble the Tobymurite atomic virtual model to obtain the position information corresponding to each atomic virtual model;

[0026] The location information and corresponding atom type of each of the aforementioned atom virtual models are stored to obtain the atom group virtual resource.

[0027] Secondly, this application also provides a device for constructing a cement-based atomic structure virtual model, comprising:

[0028] The acquisition module is used to acquire modular virtual resources and model feature description parameters; the modular virtual resources include atom swarm virtual resources; the atom swarm virtual resources include atom virtual models obtained by disassembling the Toby mullite atom virtual model; the model feature description parameters include parameters used to define the key features of the cement-based atom structure virtual model;

[0029] An assembly module is used to assemble the atomic virtual model to obtain an anhydrous cement-based atomic structure virtual model that satisfies the model feature description parameters;

[0030] The filling module is used to randomly fill the water molecule virtual model into the anhydrous cement-based atomic structure virtual model according to the filling position corresponding to the water molecule virtual model, so as to obtain the cement-based atomic structure virtual model.

[0031] Thirdly, this application also provides a computer device. The computer device includes a memory and a processor, the memory storing a computer program that, when executed by the processor, implements the steps of the method described above.

[0032] Fourthly, this application also provides a computer-readable storage medium. The computer-readable storage medium stores a computer program thereon, which, when executed by a processor, implements the steps of the above-described method.

[0033] Fifthly, this application also provides a computer program product. The computer program product includes a computer program that, when executed by a processor, implements the steps of the above-described method.

[0034] The aforementioned method, apparatus, computer equipment, computer-readable storage medium, and computer program product for constructing the cement-based atomic structure virtual model involve acquiring modular virtual resources and model feature description parameters. The modular virtual resources include atomic swarm virtual resources; the atomic swarm virtual resources include atomic virtual models obtained by disassembling the Toby mullite atomic virtual model; the model feature description parameters include parameters used to define the key features of the cement-based atomic structure virtual model; assembling the atomic virtual models yields an anhydrous cement-based atomic structure virtual model that satisfies the model feature description parameters; and randomly filling the anhydrous cement-based atomic structure virtual model with water molecule virtual models according to the filling positions corresponding to the water molecule virtual models, thus obtaining the cement-based atomic structure virtual model.

[0035] Thus, by modularizing the process from decomposing the Toby mullite atomic virtual model to generating the final cement-based atomic structure virtual model, the entire modeling process is automated, improving modeling efficiency. This fully automated process reduces the impact of human subjectivity, enhances model repeatability and accuracy, and enables more intelligent construction of cement-based atomic structure virtual models. Furthermore, by decomposing the Toby mullite model and constructing atomic swarm virtual resources, the accuracy of atomic coordinates and modular management are ensured. In addition, by introducing model feature description parameters to define the key features of the cement-based atomic structure virtual model, the controllability and accuracy of model construction are ensured. After assembling the atomic virtual models to obtain an anhydrous cement-based atomic structure virtual model that meets the model feature description parameters, water molecule virtual models are randomly filled into the anhydrous cement-based atomic structure virtual model according to the filling positions corresponding to the water molecule virtual models. This ensures the rationality of water molecule distribution, optimizes water molecule introduction, reduces the redundant computational resource requirements of the giant canonical Calomont method, lowers the computational cost of modeling, and effectively improves the intelligence of cement-based atomic structure virtual model modeling. Attached Figure Description

[0036] To more clearly illustrate the technical solutions in the embodiments of this application or related technologies, the drawings used in the description of the embodiments of this application or related technologies will be briefly introduced below. Obviously, the drawings described below are only some embodiments of this application. For those skilled in the art, other related drawings can be obtained based on these drawings without creative effort.

[0037] Figure 1 This is a flowchart illustrating a method for constructing a cement-based atomic structure virtual model in one embodiment;

[0038] Figure 2 This is a flowchart illustrating the steps of assembling an atomic virtual model to obtain an anhydrous cement-based atomic structure virtual model that satisfies the model feature description parameters in one embodiment.

[0039] Figure 3 This is a flowchart illustrating the steps of assembling a target single-cell virtual model to obtain an anhydrous cement-based atomic structure virtual model in one embodiment.

[0040] Figure 4 This is a flowchart illustrating a method for constructing a cement-based atomic structure virtual model in another embodiment;

[0041] Figure 5 This is a structural block diagram of a device for constructing a cement-based atomic structure virtual model in one embodiment;

[0042] Figure 6This is an internal structural diagram of a computer device in one embodiment. Detailed Implementation

[0043] To make the objectives, technical solutions, and advantages of this application clearer, the following detailed description is provided in conjunction with the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are merely illustrative and not intended to limit the scope of this application.

[0044] It should be noted that the terms "first," "second," etc., used in the specification, claims, and accompanying drawings of this disclosure are used to distinguish similar objects and are not necessarily used to describe a specific order or sequence. It should be understood that such data can be interchanged where appropriate so that the embodiments of this disclosure described herein can be implemented in orders other than those illustrated or described herein. The embodiments described in the following exemplary embodiments do not represent all embodiments consistent with this disclosure. Rather, they are merely examples of apparatuses and methods consistent with some aspects of this disclosure as detailed in the appended claims.

[0045] In one embodiment, such as Figure 1 As shown, a method for constructing a virtual model of a cement-based atomic structure is provided. This embodiment illustrates the method by applying it to a computer device. It is understood that the computer device can be a terminal, a server, or a system including both a terminal and a server. In this embodiment, the method includes the following steps:

[0046] Step S110: Obtain modular virtual resources and model feature description parameters.

[0047] Modular virtual resources refer to virtual resources that can be used to organize, store, and manage data and information related to cement atom structure assembly.

[0048] In practical applications, virtual resources can refer to file resources, and modular virtual resources can be named modular files.

[0049] Modular virtual resources include atom swarm virtual resources.

[0050] Among them, the atomic swarm virtual resources include the atomic virtual models obtained by disassembling the Toby mullite atomic virtual model.

[0051] The Toby murile atomic virtual model refers to a virtual model stored in a computer device that contains various structural information about Toby murile. This structural information includes atomic information, such as the type and location of atoms (i.e., atomic coordinates). Computer programs can manipulate and analyze this virtual model to gain a deeper understanding of Toby murile's various properties.

[0052] By disassembling the virtual atomic model of Tobemurite, the positional information of various atoms in Tobemurite (such as silicon (Si), oxygen (O), calcium (Ca), hydrogen (H), etc., or CaO (calcium oxide), SiO2 (silicon dioxide), H2O (water)) can be obtained. Based on the virtual atomic model used to represent the above-mentioned various atoms and the corresponding positional information, a virtual atomic group resource is formed.

[0053] In practical applications, atom swarm virtual resources can refer to data files stored in a computer device that characterize the various atomic structures and related information in tobermorite. Correspondingly, atom swarm virtual resources can be named atom swarm file.

[0054] Among them, the model feature description parameters include parameters used to define the key features of the cement-based atomic structure virtual model.

[0055] The model feature description parameters may include, but are not limited to, at least one of the following: atomic ratio, supercell size, and absolute value of allowable charge deviation in a single cell.

[0056] In practice, computer devices can acquire modular virtual resources and model feature description parameters. Modular virtual resources include atom swarm virtual resources.

[0057] Step S120: Assemble the atomic virtual model to obtain an anhydrous cement-based atomic structure virtual model that meets the model feature description parameters.

[0058] Among them, the virtual model of atomic structure of anhydrous cement refers to the virtual model used to characterize the atomic structure of anhydrous cement.

[0059] In practice, computer equipment can assemble the atomic virtual model according to the preset assembly rules of the anhydrous cement-based atomic structure to obtain an anhydrous cement-based atomic structure virtual model that meets the model feature description parameters.

[0060] The computer equipment can assemble all the single-cell virtual models that meet the preset single-cell assembly rules based on the model feature description parameters and the virtual resources of the atom group. Then, it can automatically assemble and optimize the single-cell virtual models using the Gaussian sampling method, thereby assembling the anhydrous cement-based atomic structure virtual model.

[0061] Among them, the single-cell virtual model refers to the virtual model used to characterize a single cell.

[0062] Step S130: According to the filling position corresponding to the water molecule virtual model, randomly fill the water molecule virtual model into the anhydrous cement-based atomic structure virtual model to obtain the cement-based atomic structure virtual model.

[0063] As mentioned above, by disassembling the Toby mullite atomic virtual model, information related to H2O (water) can be obtained. Correspondingly, the atomic swarm virtual resource also includes a water molecule virtual model.

[0064] Among them, the virtual model of water molecules refers to the virtual model used to characterize the structure of water molecules.

[0065] In practical applications, virtual water molecule models can be stored as data files on computer devices. Accordingly, the virtual water molecule model can be named a "water file".

[0066] Each virtual water molecule model has a corresponding filling position.

[0067] In practice, the computer device can randomly fill the water molecule virtual model into the anhydrous cement-based atomic structure virtual model according to the filling position corresponding to the water molecule virtual model, so as to obtain the cement-based atomic structure virtual model.

[0068] Furthermore, the computer equipment can randomly fill the virtual model of water molecules and detect the overlap of the positions of the virtual model of water molecules to ensure the rationality of the distribution of water molecules and the integrity of the model, thereby obtaining a virtual model of the atomic structure of cement.

[0069] In the above-mentioned method for constructing a cement-based atomic structure virtual model, modular virtual resources and model feature description parameters are obtained. The modular virtual resources include atomic swarm virtual resources. The atomic swarm virtual resources include atomic virtual models obtained by disassembling the Toby mullite atomic virtual model. The model feature description parameters include parameters used to define the key features of the cement-based atomic structure virtual model. The atomic virtual models are assembled to obtain an anhydrous cement-based atomic structure virtual model that satisfies the model feature description parameters. According to the filling positions corresponding to the water molecule virtual models, water molecule virtual models are randomly filled into the anhydrous cement-based atomic structure virtual model to obtain the cement-based atomic structure virtual model.

[0070] Thus, by modularizing the process from decomposing the Toby mullite atomic virtual model to generating the final cement-based atomic structure virtual model, the entire modeling process is automated, improving modeling efficiency. This fully automated process reduces the impact of human subjectivity, enhances model repeatability and accuracy, and enables more intelligent construction of cement-based atomic structure virtual models. Furthermore, by decomposing the Toby mullite model and constructing atomic swarm virtual resources, the accuracy of atomic coordinates and modular management are ensured. In addition, by introducing model feature description parameters to define the key features of the cement-based atomic structure virtual model, the controllability and accuracy of model construction are ensured. After assembling the atomic virtual models to obtain an anhydrous cement-based atomic structure virtual model that meets the model feature description parameters, water molecule virtual models are randomly filled into the anhydrous cement-based atomic structure virtual model according to preset filling positions corresponding to water molecule virtual models. This ensures the rationality of water molecule distribution, optimizes water molecule introduction, reduces the redundant computational resource requirements of the giant canonical Calomont method, lowers the computational cost of modeling, and effectively improves the intelligence of cement-based atomic structure virtual model modeling.

[0071] In one embodiment, the model feature description parameters include the absolute value of the allowable charge deviation per unit cell; such as Figure 2 As shown, step S120 involves assembling the atomic virtual model to obtain an anhydrous cement-based atomic structure virtual model that satisfies the model feature description parameters. This includes the following steps:

[0072] Step S1202: Assemble the atomic virtual model according to the preset single-cell assembly rules to obtain multiple target single-cell virtual models.

[0073] Among them, the charge deviation value of the target single-cell virtual model satisfies the absolute value of the allowable charge deviation of the single-cell.

[0074] The preset single-cell assembly rules may include, but are not limited to, rules on interatomic bonding methods, crystal symmetry, and the rationality of charge distribution.

[0075] In the process of assembling the atomic virtual model to obtain an anhydrous cement-based atomic structure virtual model that meets the model feature description parameters, the computer equipment can assemble the atomic virtual model according to the preset single-cell assembly rules, thereby obtaining all single-cell virtual models that meet the single-cell assembly rules. Among them, the single-cell virtual model whose charge deviation value meets the absolute value of the allowable charge deviation of the single cell in the model feature description parameters can be used as the target single-cell virtual model.

[0076] Among them, the absolute value of the allowable charge deviation of a single cell can be a range value. A virtual model of a single cell whose charge deviation value is within the range of the absolute value of the allowable charge deviation of a single cell can be used as the target virtual model of a single cell.

[0077] Step S1204: Assemble the target single-cell virtual model to obtain an anhydrous cement-based atomic structure virtual model.

[0078] In practice, computer equipment can sample the target single-cell virtual model using the Gaussian sampling method, and then assemble the sampled target single-cell virtual model to obtain an anhydrous cement-based atomic structure virtual model.

[0079] The technical solution of this embodiment uses model feature description parameters including the absolute value of the allowable charge deviation of a single cell. Multiple target single-cell virtual models are obtained by assembling the atomic virtual models according to preset single-cell assembly rules. The charge deviation values ​​of the target single-cell virtual models satisfy the absolute value of the allowable charge deviation of a single cell. The target single-cell virtual models are then assembled to obtain an anhydrous cement-based atomic structure virtual model. Thus, by assembling the atomic virtual models using the absolute value of the allowable charge deviation of a single cell as a model feature description parameter, an anhydrous cement-based atomic structure virtual model is obtained, which improves the controllability and accuracy of model construction.

[0080] In one embodiment, the model feature description parameters also include atomic ratio and supercell size.

[0081] The atomic ratio includes the ratio of the number of host atoms to the number of guest atoms.

[0082] The number of guest atoms is less than the number of host atoms.

[0083] In this embodiment, the main atoms refer to the four types of atoms that occupy a dominant position in the atomic structure of cement-based materials: Ca, Si, H, and O (which can also be considered as CaO (calcium oxide), SiO2 (silicon dioxide), and H2O (water)). The number of main atoms is much greater than that of guest atoms.

[0084] In this embodiment, the guest atoms may include atoms commonly found in cement, such as Al (aluminum), Mg (magnesium), and Zn (zinc).

[0085] like Figure 3 As shown, step S1204 involves assembling the target single-cell virtual model to obtain an anhydrous cement-based atomic structure virtual model, including the following steps:

[0086] Step S12042: Determine the number of target guest atoms based on the atomic ratio and the number of host atoms.

[0087] In practical applications, during experimental measurement or simulation modeling, the atomic ratio that is of primary concern can refer to the quantitative ratio between Al and Si (Al / Si). In the process of constructing a virtual model of the atomic structure of anhydrous cement, it is necessary to construct a virtual supercell model (a virtual model used to characterize the supercell). A supercell is composed of single cells. In practical applications, it is necessary to have an aluminum-containing single cell and an aluminum-free single cell combined to form a supercell structure with reasonable proportions.

[0088] Thus, by using a preset atomic ratio (e.g., Al / Si), the computer device determines the number of target guest atoms (e.g., the number of Al atoms) based on the estimated number of host atoms (e.g., the number of silicon atoms) and the product of the atomic ratio and the number of host atoms (e.g., Al / Si * N_Si = N_Al, where N represents the quantity).

[0089] Step S12044: By performing Gaussian sampling on the first single-cell virtual model, the first single-cell virtual model is assembled until the number of actual guest atoms in the assembled first single-cell virtual model reaches the target number of guest atoms, thus obtaining a single-cell virtual model assembly.

[0090] Among them, the first single-cell virtual model is the target single-cell virtual model that includes the guest atom virtual model.

[0091] Among them, the virtual model of guest atoms refers to the virtual model used to characterize guest atoms.

[0092] In this way, the computer device can assemble the sampled first single-cell virtual model by performing Gaussian sampling on the first single-cell virtual model according to the number of target guest atoms, until the number of actual guest atoms in the assembled first single-cell virtual model reaches the number of target guest atoms, thus obtaining a single-cell virtual model assembly.

[0093] Step S12046: Gaussian sampling is performed on the second single-cell virtual model to fill the single-cell virtual model assembly with the second single-cell virtual model until the size of the filled single-cell virtual model assembly meets the supercell size, thus obtaining the anhydrous cement-based atomic structure virtual model.

[0094] The second single-cell virtual model is the target single-cell virtual model that does not include the guest atom virtual model.

[0095] Furthermore, the computer device can fill the second single-cell virtual model into the single-cell virtual model assembly based on the supercell size by performing Gaussian sampling on the second single-cell virtual model until the size of the filled single-cell virtual model assembly meets the supercell size, thus obtaining an anhydrous cement-based atomic structure virtual model.

[0096] In this embodiment, the model feature description parameters also include atomic ratio and supercell size. The number of target guest atoms is determined based on the atomic ratio and the number of host atoms. The first single-cell virtual model is assembled by performing Gaussian sampling on it until the actual number of guest atoms in the assembled first single-cell virtual model reaches the number of target guest atoms, thus obtaining a single-cell virtual model assembly. The first single-cell virtual model is the target single-cell virtual model containing guest atom virtual models. The second single-cell virtual model is filled into the single-cell virtual model assembly by performing Gaussian sampling on it until the size of the filled single-cell virtual model assembly meets the supercell size, thus obtaining an anhydrous cement-based atomic structure virtual model. The second single-cell virtual model is the target single-cell virtual model that does not contain guest atom virtual models.

[0097] Thus, by determining the number of target guest atoms based on the atomic ratio and the number of host atoms, the quantitative relationship between host and guest atoms in the constructed anhydrous cement-based atomic structure virtual model can be precisely controlled. This accurately simulates the proportion of different atoms in actual materials, constructing a more realistic cement-based atomic model and improving the reliability of simulation results. Assembling the first single-cell virtual model containing the guest atom virtual model using Gaussian sampling simulates the randomness of atomic arrangement in real materials, making the assembled single-cell virtual model assembly closer to the microstructure of actual materials and improving the model's simulation effect on real structures. Gaussian sampling is then applied to the second single-cell virtual model that does not contain the guest atom virtual model, and this is used to fill the single-cell virtual model assembly until the supercell size is met. This allows the model to be flexibly resized according to research needs, reflecting both microstructural details and allowing users to study the macroscopic properties of materials at an appropriate scale, enhancing the model's practicality and applicability.

[0098] In one embodiment, a second single-cell virtual model is filled into a single-cell virtual model assembly by Gaussian sampling until the size of the filled single-cell virtual model assembly meets the supercell size, thereby obtaining an anhydrous cement-based atomic structure virtual model. This includes: using the filled single-cell virtual model assembly that meets the supercell size as a supercell virtual model; obtaining the total charge of the supercell virtual model; and using the supercell virtual model as an anhydrous cement-based atomic structure virtual model if the total charge of the supercell virtual model meets the charge balance condition.

[0099] In the specific implementation, during the process of Gaussian sampling of the second single-cell virtual model and filling the single-cell virtual model assembly with the second single-cell virtual model to construct the anhydrous cement-based atomic structure virtual model, the computer equipment can use the single-cell virtual model assembly that meets the supercell size as the supercell virtual model, and determine whether the supercell virtual model meets the charge balance condition to determine whether the supercell virtual model can be used as the anhydrous cement-based atomic structure virtual model.

[0100] Specifically, the computer device can obtain the total charge of the supercell virtual model. If the total charge of the supercell virtual model satisfies the charge balance condition, the supercell virtual model is used as a virtual model of the anhydrous cement-based atomic structure. If the charge balance condition is not met, all target single-cell virtual models in the supercell virtual model are removed, and the process returns to the step of assembling the first single-cell virtual model by performing Gaussian sampling on the first single-cell virtual model.

[0101] The technical solution of this embodiment uses a composite of single-cell virtual models that meet the supercell size requirements as the supercell virtual model. The total charge of the supercell virtual model is obtained, and if the total charge satisfies the charge balance condition, the supercell virtual model is used as the anhydrous cement-based atomic structure virtual model. Thus, after constructing the supercell virtual model by Gaussian sampling of the target single-cell virtual model, it is then determined whether the total charge of the supercell virtual model satisfies the charge balance condition. If the total charge satisfies the charge balance condition, the supercell virtual model is used as the anhydrous cement-based atomic structure virtual model, ensuring the charge balance and structural stability of the model.

[0102] In one embodiment, the model feature description parameters include atomic ratio; the atomic ratio includes the ratio of the number of water molecules to the main atoms; according to the filling positions corresponding to the water molecule virtual models, water molecule virtual models are randomly filled into the anhydrous cement-based atomic structure virtual model to obtain a cement-based atomic structure virtual model, including: according to the atomic ratio, water molecule virtual models are randomly filled into the anhydrous cement-based atomic structure virtual model according to the filling positions to obtain a filled anhydrous cement-based atomic structure virtual model; the atomic positions corresponding to the water molecule virtual models in the filled anhydrous cement-based atomic structure virtual model are detected, and if the atomic positions do not overlap, the filled anhydrous cement-based atomic structure virtual model is used as the cement-based atomic structure virtual model.

[0103] The atomic ratio can also include the ratio between water molecules and the main atoms (Si).

[0104] In practice, during the process of randomly filling the anhydrous cement-based atomic structure virtual model with water molecule virtual models according to the filling positions to obtain the cement-based atomic structure virtual model, the computer equipment can, based on the quantitative ratio between water molecules and the main atoms (such as Si), randomly fill the anhydrous cement-based atomic structure virtual model with water molecule virtual models according to the filling positions corresponding to the water molecule virtual models to form the cement-based atomic structure virtual model.

[0105] Specifically, after filling the water molecule virtual model, it is also necessary to detect the positional overlap of the water molecule virtual model: detect whether the atomic positions corresponding to the water molecule virtual model in the filled anhydrous cement-based atomic structure virtual model overlap. If they do not overlap, the filled anhydrous cement-based atomic structure virtual model is used as the cement-based atomic structure virtual model. If they overlap, all filled water molecule virtual models are removed, and the process returns to the step of randomly filling the anhydrous cement-based atomic structure virtual model with water molecule virtual models according to the atomic ratio and filling position.

[0106] In practical applications, dozens of virtual water molecule models corresponding to different filling positions can be used to randomly fill the virtual atomic structure model of anhydrous cement, ensuring that the assembled result is random. Since water is a charge-balanced structure, filling with water molecules will not damage the previously constructed model.

[0107] It is understood that all virtual models and virtual resources in this application can be stored in a computer device in a data file format.

[0108] The technical solution of this embodiment describes the model feature parameters as including atomic ratios. The atomic ratios include the ratio of water molecules to the main atoms. Based on the atomic ratios, water molecule virtual models are randomly filled into the anhydrous cement-based atomic structure virtual model according to the filling positions corresponding to the water molecule virtual models, resulting in a filled anhydrous cement-based atomic structure virtual model. The atomic positions corresponding to the water molecule virtual models in the filled anhydrous cement-based atomic structure virtual model are detected. If the atomic positions do not overlap, the filled anhydrous cement-based atomic structure virtual model is used as the cement-based atomic structure virtual model. Thus, by randomly filling the anhydrous cement-based atomic structure virtual model with water molecules and detecting position overlap, the rationality of the water molecule distribution and the integrity of the model can be ensured. This also reduces the redundant computational resource requirements of the giant canonical Caromont method, lowers the computational cost of the simulation, and effectively improves the intelligence of the cement-based atomic structure virtual model modeling.

[0109] In one embodiment, obtaining modular virtual resources and model feature description parameters includes: obtaining Toby murex atom virtual models; disassembling Toby murex atom virtual models to obtain the position information corresponding to each atom virtual model; and storing the position information and corresponding atom type of each atom virtual model to obtain atom swarm virtual resources.

[0110] In practice, during the process of acquiring modular virtual resources, the computer device can acquire the Toby murile atom virtual model; by disassembling the Toby murile atom virtual model, the location information corresponding to each atom virtual model is obtained; and according to the preset storage format, the location information and corresponding atom type of each atom virtual model are stored to obtain the atom cluster virtual resource.

[0111] In practical applications, virtual atomic models belonging to the same atomic type and their corresponding position information can be classified and stored according to atomic type to obtain virtual atomic group resources corresponding to each atomic type.

[0112] The technical solution of this embodiment obtains a Toby murex atomic virtual model; disassembles the Toby murex atomic virtual model to obtain the position information corresponding to each atomic virtual model; and stores the position information and corresponding atom type of each atomic virtual model to obtain an atomic swarm virtual resource. Thus, by disassembling the Toby murex model and constructing the atomic swarm virtual resource, the accuracy of atomic coordinates and modular management can be ensured.

[0113] In another embodiment, such as Figure 4 The diagram illustrates a method for constructing a cement-based atomic structure virtual model, comprising the following steps:

[0114] Step S410: Obtain the modular file (modular virtual resource) for automatically assembling cement atomic structures.

[0115] Step S410 includes steps S4101 to S4102:

[0116] Step S4101: Disassemble the Toby Morite atomic virtual model and obtain the position (coordinate) information corresponding to each atomic virtual model.

[0117] Step S4102: Based on the position (coordinate) information corresponding to each atomic virtual model, construct atomic swarm files (atomic swarm virtual resources) of different atomic virtual models and atomic coordinates.

[0118] Step S420: Obtain model feature description parameters, including supercell size, atomic ratio, and absolute value of permissible charge deviation per unit cell.

[0119] Step S430: Based on the absolute value of the original allowable charge deviation of the single cell, the target single cell virtual model that satisfies the absolute value of the allowable charge deviation of the single cell is assembled using the atom group file.

[0120] Specifically, according to the preset single-cell assembly rules, the atomic virtual model is assembled to obtain multiple target single-cell virtual models; the charge deviation value of the target single-cell virtual model satisfies the absolute value of the allowable charge deviation of the single cell.

[0121] Step S440: Based on the model feature description parameters and the target single-cell virtual model, assemble an anhydrous cement-based atomic structure virtual model that satisfies the model feature description parameters.

[0122] Step S440 includes steps S4401 to S4404:

[0123] Step S4401 determines the number of target guest atoms based on the atomic ratio and the number of host atoms.

[0124] Step S4402 involves continuously performing Gaussian sampling on the target single-cell virtual model (first single-cell virtual model) containing the virtual model of guest atoms, based on the total number of target guest atoms, and assembling the first single-cell virtual model until the number of actual guest atoms in the assembled first single-cell virtual model reaches the number of target guest atoms, thus obtaining a single-cell virtual model assembly.

[0125] Step S4403: Based on the supercell size, Gaussian sampling is continuously performed on the target single-cell virtual model (second single-cell virtual model) that does not contain guest atomic virtual models. The second single-cell virtual model is then filled into the single-cell virtual model assembly until the size of the filled single-cell virtual model assembly meets the supercell size, thus obtaining the supercell virtual model. This ensures that the atomic ratio of the supercell virtual model is close to the atomic ratio defined in the model feature description parameters. In other words, the error between the atomic ratio of the supercell virtual model and the atomic ratio defined in the model feature description parameters is within a preset range.

[0126] Step S4404: Calculate whether the total number of charges in the supercell virtual model satisfies the charge balance condition. If not, remove all target single-cell virtual models and start again from step S4402. If so, use the supercell virtual model as the anhydrous cement-based atomic structure virtual model.

[0127] Step S450: Based on the atomic ratio (specifically, the ratio of water molecules to silicon atoms), randomly fill the anhydrous cement-based atomic structure virtual model with a water molecule virtual model to form a cement-based atomic structure virtual model.

[0128] Step S450 includes steps S4501 to S4502:

[0129] Step S4501: Based on the atomic ratio (specifically, the ratio of water molecules to silicon atoms), water molecule virtual models are randomly filled into the anhydrous cement-based atomic structure virtual model according to the filling positions corresponding to the water molecule virtual model.

[0130] Step S4502: Calculate whether the atomic positions corresponding to the water molecule virtual models in the filled anhydrous cement-based atomic structure virtual model overlap. If they overlap, remove all water molecule virtual models and start again from step S4501. If they do not overlap, use the filled anhydrous cement-based atomic structure virtual model as the cement-based atomic structure virtual model.

[0131] Thus, a modular set of steps was defined, from the decomposition of the Toby mullite atomic virtual model (step S4401) to the generation of the final cement-based atomic structure virtual model (step S450), achieving full-process automation and improving modeling efficiency. By decomposing the Toby mullite atomic virtual model and constructing atomic swarm virtual resources (steps S4101-S4102), the accuracy of atomic coordinates and modular management are ensured. In step S420, model feature description parameters such as supercell size, atomic ratio, and charge deviation are introduced to ensure the controllability and accuracy of model construction. Using Gaussian sampling and charge deviation screening (steps S430-S4404), single cells are automatically assembled and optimized to ensure charge balance and structural stability. During assembly, the total charge of the supercell is automatically detected and adjusted (step S4404) to ensure the model's electrical neutrality and scientific validity. By randomly filling water molecules and detecting positional overlap (step S450), the rationality of water molecule distribution and model integrity are guaranteed. The fully automated process reduces the influence of human subjective factors and improves the model's repeatability and scientific validity. Optimized algorithms and automated processes significantly shorten model building time and reduce computational resource consumption, enabling users to efficiently complete complex models.

[0132] In summary, the automated modeling method provided in this application avoids the tedious process of manually adjusting atoms and calculating charge balance, significantly shortening model construction time. For example, the generation time of a 4×4×2 unit cell model is significantly reduced, improving modeling efficiency. By optimizing the water molecule introduction and atom arrangement algorithms, the repetitive computational resource requirements of the giant canonical Caromont method are reduced, lowering the computational cost of simulation and enabling users to complete complex model construction with limited resources. The automated modeling method follows algorithmic rules or optimization standards, reducing human interference and improving the repeatability and scientific rigor of the model. Furthermore, the automated method comprehensively considers physicochemical parameters such as electroneutrality and minimum energy configuration to construct a more realistic virtual model of cement-based atomic structures, improving the reliability of simulation results.

[0133] It should be understood that although the steps in the flowcharts of the embodiments described above are shown sequentially according to the arrows, these steps are not necessarily executed in the order indicated by the arrows. Unless explicitly stated herein, there is no strict order restriction on the execution of these steps, and they can be executed in other orders. Moreover, at least some steps in the flowcharts of the embodiments described above may include multiple steps or multiple stages. These steps or stages are not necessarily completed at the same time, but can be executed at different times. The execution order of these steps or stages is not necessarily sequential, but can be performed alternately or in turn with other steps or at least some of the steps or stages of other steps.

[0134] Based on the same inventive concept, this application also provides a cement-based atomic structure virtual model construction apparatus for implementing the above-described method for constructing a cement-based atomic structure virtual model. The solution provided by this apparatus is similar to the solution described in the above-described method. Therefore, the specific limitations of one or more embodiments of the cement-based atomic structure virtual model construction apparatus provided below can be found in the limitations of the cement-based atomic structure virtual model construction method described above, and will not be repeated here.

[0135] In one exemplary embodiment, such as Figure 5 As shown, a construction device for a cement-based atomic structure virtual model is provided, comprising: an acquisition module 510, an assembly module 520, and a filling module 530, wherein:

[0136] The acquisition module 510 is used to acquire modular virtual resources and model feature description parameters; the modular virtual resources include atomic swarm virtual resources; the atomic swarm virtual resources include atomic virtual models obtained by disassembling the Toby mullite atomic virtual model; the model feature description parameters include parameters used to define the key features of the cement-based atomic structure virtual model.

[0137] Assembly module 520 is used to assemble the atomic virtual model to obtain an anhydrous cement-based atomic structure virtual model that satisfies the model feature description parameters.

[0138] The filling module 530 is used to randomly fill the water molecule virtual model into the anhydrous cement-based atomic structure virtual model according to the filling position corresponding to the water molecule virtual model, so as to obtain the cement-based atomic structure virtual model.

[0139] In one embodiment, the model feature description parameters include the absolute value of the allowable charge deviation of a single cell; the assembly module 520 is specifically used to assemble the atomic virtual model according to a preset single cell assembly rule to obtain multiple target single cell virtual models; the charge deviation value of the target single cell virtual model satisfies the absolute value of the allowable charge deviation of the single cell; the target single cell virtual models are assembled to obtain the anhydrous cement-based atomic structure virtual model.

[0140] In one embodiment, the model feature description parameters further include atomic ratio and supercell size; the atomic ratio includes the ratio of the number of host atoms to guest atoms; the assembly module 520 is specifically used to determine the number of target guest atoms based on the atomic ratio and the number of host atoms; by performing Gaussian sampling on the first single-cell virtual model, the first single-cell virtual model is assembled until the actual number of guest atoms in the assembled first single-cell virtual model reaches the number of target guest atoms, thus obtaining a single-cell virtual model assembly; the first single-cell virtual model is the target single-cell virtual model containing guest atom virtual models; by performing Gaussian sampling on the second single-cell virtual model, the second single-cell virtual model is filled into the single-cell virtual model assembly until the size of the filled single-cell virtual model assembly meets the supercell size, thus obtaining the anhydrous cement-based atomic structure virtual model; the second single-cell virtual model is the target single-cell virtual model not containing guest atom virtual models.

[0141] In one embodiment, the assembly module 520 is specifically used to take the assembled single-cell virtual model that meets the supercell size as a supercell virtual model; obtain the total charge of the supercell virtual model; and, if the total charge of the supercell virtual model meets the charge balance condition, take the supercell virtual model as the anhydrous cement-based atomic structure virtual model.

[0142] In one embodiment, the model feature description parameters include atomic ratio; the atomic ratio includes the ratio of the number of water molecules to the main atoms; the filling module 530 is specifically used to randomly fill the water molecule virtual model into the anhydrous cement-based atomic structure virtual model according to the atomic ratio and the filling position, to obtain the filled anhydrous cement-based atomic structure virtual model; detect the atomic position corresponding to the water molecule virtual model in the filled anhydrous cement-based atomic structure virtual model, and if the atomic positions do not overlap, use the filled anhydrous cement-based atomic structure virtual model as the cement-based atomic structure virtual model.

[0143] In one embodiment, the acquisition module 510 is specifically used to acquire the Toby murex atom virtual model; disassemble the Toby murex atom virtual model to obtain the position information corresponding to each atom virtual model; and store the position information and corresponding atom type of each atom virtual model to obtain the atom group virtual resource.

[0144] The modules in the aforementioned construction device for the cement-based atomic structure virtual model can be implemented entirely or partially through software, hardware, or a combination thereof. These modules can be embedded in or independent of the processor in a computer device, or stored in the memory of a computer device as software, so that the processor can call and execute the operations corresponding to each module.

[0145] In one exemplary embodiment, a computer device is provided, which may be a server, and its internal structure diagram may be as follows: Figure 6 As shown, this computer device includes a processor, memory, input / output (I / O) interfaces, and a communication interface. The processor, memory, and I / O interfaces are connected via a system bus, and the communication interface is also connected to the system bus via the I / O interfaces. The processor provides computational and control capabilities. The memory includes non-volatile storage media and internal memory. The non-volatile storage media stores the operating system, computer programs, and a database. The internal memory provides the environment for the operation of the operating system and computer programs stored in the non-volatile storage media. The database stores modular virtual resource data. The I / O interfaces are used for exchanging information between the processor and external devices. The communication interface is used for communicating with external terminals via a network connection. When executed by the processor, the computer program implements a method for constructing a cement-based atomic structure virtual model.

[0146] Those skilled in the art will understand that Figure 6 The structure shown is merely a block diagram of a portion of the structure related to the present application and does not constitute a limitation on the computer device to which the present application is applied. Specific computer devices may include more or fewer components than those shown in the figure, or combine certain components, or have different component arrangements.

[0147] In one embodiment, a computer device is also provided, including a memory and a processor, wherein the memory stores a computer program, and the processor executes the computer program to implement the steps in the above method embodiments.

[0148] In one embodiment, a computer-readable storage medium is provided having a computer program stored thereon that, when executed by a processor, implements the steps in the above method embodiments.

[0149] In one embodiment, a computer program product is provided, including a computer program that, when executed by a processor, implements the steps in the above method embodiments.

[0150] It should be noted that the user information (including but not limited to user device information, user personal information, etc.) and data (including but not limited to data used for analysis, data stored, data displayed, etc.) involved in this application are all information and data authorized by the user or fully authorized by all parties, and the collection, use and processing of the relevant data must comply with relevant regulations.

[0151] Those skilled in the art will understand that all or part of the processes in the methods of the above embodiments can be implemented by a computer program instructing related hardware. The computer program can be stored in a non-volatile computer-readable storage medium, and when executed, it can include the processes of the embodiments of the above methods. Any references to memory, databases, or other media used in the embodiments provided in this application can include at least one of non-volatile memory and volatile memory. Non-volatile memory can include read-only memory (ROM), magnetic tape, floppy disk, flash memory, optical memory, high-density embedded non-volatile memory, resistive random access memory (ReRAM), magnetic random access memory (MRAM), ferroelectric random access memory (FRAM), phase change memory (PCM), graphene memory, etc. Volatile memory can include random access memory (RAM) or external cache memory, etc. By way of illustration and not limitation, RAM can take many forms, such as Static Random Access Memory (SRAM) or Dynamic Random Access Memory (DRAM). The databases involved in the embodiments provided in this application may include at least one type of relational database and non-relational database. Non-relational databases may include, but are not limited to, blockchain-based distributed databases. The processors involved in the embodiments provided in this application may be general-purpose processors, central processing units, graphics processing units, digital signal processors, programmable logic devices, quantum computing-based data processing logic devices, artificial intelligence (AI) processors, etc., and are not limited to these.

[0152] The technical features of the above embodiments can be combined in any way. For the sake of brevity, not all possible combinations of the technical features in the above embodiments are described. However, as long as there is no contradiction in the combination of these technical features, they should be considered to be within the scope of this application.

[0153] The embodiments described above are merely illustrative of several implementation methods of this application, and while the descriptions are specific and detailed, they should not be construed as limiting the scope of this patent application. It should be noted that those skilled in the art can make various modifications and improvements without departing from the concept of this application, and these all fall within the protection scope of this application. Therefore, the protection scope of this application should be determined by the appended claims.

Claims

1. A method of constructing a cementitious-based atomic structure virtual model, comprising: The method comprises: ​ acquiring a modular virtual resource and a model feature description parameter; the modular virtual resource comprises an atomic group virtual resource; the atomic group virtual resource comprises an atomic virtual model obtained by disassembling a tobermorite atomic virtual model; the model feature description parameter comprises a parameter for defining a key feature of a cement-based atomic structure virtual model; the model feature description parameter comprises an absolute value of a single cell allowable charge deviation; assembling the atomic virtual model to obtain a cement-based atomic structure virtual model without water that meets the model feature description parameter; comprising: assembling the atomic virtual model according to a preset single cell assembly rule to obtain a plurality of target single cell virtual models; a charge deviation value of the target single cell virtual model meets the absolute value of the single cell allowable charge deviation; assembling the target single cell virtual model to obtain the cement-based atomic structure virtual model without water; randomly filling the water molecule virtual model into the cement-based atomic structure virtual model without water according to a filling position corresponding to the water molecule virtual model to obtain a cement-based atomic structure virtual model.

2. The method of claim 1, wherein, The model feature description parameter further comprises an atomic proportion and a super cell size; the atomic proportion comprises a quantity proportion between a host atom and a guest atom; the assembling the target single cell virtual model to obtain the cement-based atomic structure virtual model without water comprises: determining a target guest atom quantity according to the atomic proportion and a host atom quantity; assembling a first single cell virtual model by Gaussian sampling until an actual guest atom quantity in the assembled first single cell virtual model reaches the target guest atom quantity to obtain a single cell virtual model combination; the first single cell virtual model is the target single cell virtual model comprising a guest atom virtual model; filling a second single cell virtual model into the single cell virtual model combination by Gaussian sampling until a size of the filled single cell virtual model combination meets the super cell size to obtain the cement-based atomic structure virtual model without water; the second single cell virtual model is the target single cell virtual model not comprising a guest atom virtual model.

3. The method of claim 2, wherein, The filling the second single cell virtual model into the single cell virtual model combination by Gaussian sampling until the size of the filled single cell virtual model combination meets the super cell size to obtain the cement-based atomic structure virtual model without water comprises: taking the filled single cell virtual model combination meeting the super cell size as a super cell virtual model; acquiring a total charge number of the super cell virtual model; in a case where the total charge number of the super cell virtual model meets a charge balance condition, taking the super cell virtual model as the cement-based atomic structure virtual model without water.

4. The method of claim 1, wherein, The model feature description parameter comprises an atomic proportion; the atomic proportion comprises a quantity proportion between water molecules and host atoms; and the water cement-based atomic structure virtual model is obtained by randomly filling the water molecule virtual model into the water cement-based atomic structure virtual model according to the filling position corresponding to the water molecule virtual model. The water cement-based atomic structure virtual model after filling is obtained by randomly filling the water molecule virtual model into the water cement-based atomic structure virtual model according to the atomic proportion and the filling position. The atomic position corresponding to the water molecule virtual model in the water cement-based atomic structure virtual model after filling is detected, and the water cement-based atomic structure virtual model after filling is taken as the water cement-based atomic structure virtual model when the atomic positions do not overlap.

5. The method of claim 1, wherein, The obtaining module obtains the modular virtual resource and the model feature description parameter; the modular virtual resource comprises an atomic group virtual resource; the atomic group virtual resource comprises an atomic virtual model obtained by disassembling a tobermorite atomic virtual model; and the model feature description parameter comprises a parameter for defining a key feature of a cement-based atomic structure virtual model. The obtaining module obtains the modular virtual resource and the model feature description parameter; the modular virtual resource comprises an atomic group virtual resource; the atomic group virtual resource comprises an atomic virtual model obtained by disassembling a tobermorite atomic virtual model; and the model feature description parameter comprises a parameter for defining a key feature of a cement-based atomic structure virtual model. The assembling module assembles the atomic virtual model to obtain a water-free cement-based atomic structure virtual model satisfying the model feature description parameter. The filling module fills the water molecule virtual model into the water cement-based atomic structure virtual model according to the filling position corresponding to the water molecule virtual model to obtain a cement-based atomic structure virtual model.

6. A device for constructing a virtual model of a cement-based atomic structure, characterized in that, The processor executes the computer program to realize the steps of the method in any one of claims 1 to 5. The computer program is executed by the processor to realize the steps of the method in any one of claims 1 to 5. The computer program is executed by the processor to realize the steps of the method in any one of claims 1 to 5. ​ ​ 7.A computer device, comprising a memory and a processor, wherein the memory stores a computer program, and the computer device is configured to perform the method according to any one of claims 1-6 when the computer program is executed by the processor. ​ 8. A computer-readable storage medium having stored thereon a computer program, characterized in that, ​ 9. A computer program product comprising a computer program, characterized in that, ​

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