A method for creating a nanocrystalline virtual structure of an alkali aggregate reaction product

Abstract

The application discloses a kind of nanocrystal virtual structure creation methods of alkali aggregate reaction product, belong to cement concrete material microstructure simulation technical field.The method is by providing mineralogy template and being preprocessed to distinguish free water with coordination water, mark virtual charge in the process of silicon-oxygen skeleton reconstruction and metal atom composition regulation, according to virtual charge site to realize charge self-balancing by hydroxylation or dehydroxylation treatment, obtain dry atomic structure model, obtain water-containing molecular structure model after force field relaxation and water absorption treatment.The present application discards the existing mode of relying on high-temperature disordering treatment, can realize the high-throughput, repeatable construction of atomic structure model, and the model built can truly reflect the local atomic coordination environment of alkali aggregate reaction product.

Description

Technical Field

[0001] This invention belongs to the field of microstructure simulation technology of cement concrete materials, and particularly relates to a method for creating a virtual nanocrystalline structure of alkali-aggregate reaction products. Background Technology

[0002] Alkali-aggregate reaction (AAR) is a significant defect affecting the long-term service performance of cement concrete, often referred to as the "cancer" of concrete structures. This reaction occurs between reactive aggregates in cement concrete and alkaline components in the pore solution. The reaction products often exist in the form of alkali silicate gels, nanocrystals, or amorphous substances. The formation and evolution of these products are typically accompanied by water absorption and expansion, internal stress accumulation, microcrack propagation, and macroscopic cracking, severely reducing the durability and safety of concrete structures. Understanding the structural characteristics, ion distribution, and water interaction mechanisms of AAR products at the atomic scale is crucial for revealing their microscopic evolution and expansion mechanisms. Currently, related research typically uses mineralogical templates or known crystal structures to approximate the modeling of AAR products. Existing schemes mainly use layered silicate minerals such as Schlikovite and naphthoite as templates to construct atomic structure models.

[0003] However, actual alkali-aggregate reaction products often possess complex structural characteristics such as nanocrystalline, low crystallinity, or amorphous forms, making them difficult to accurately characterize using a single ideal crystal structure. For the construction of nanocrystalline and amorphous products, existing techniques can only achieve atomic disordering of the mineralogical template through high-temperature annealing. This method suffers from extremely poor repeatability, as the results are entirely controlled by the initial atomic velocity distribution and cannot be stably reproduced. Furthermore, the disordering induced by extreme high temperatures is significantly inconsistent with the actual room-temperature service environment of concrete, and the coordination environment of metal atoms in the constructed model deviates greatly from the measured results, failing to truly reflect the local atomic structure characteristics of the alkali-aggregate reaction products.

[0004] Therefore, there is an urgent need to propose a method that can efficiently, accurately and reproducibly construct atomic structure models of alkali-aggregate reaction products, especially suitable for atomic structure modeling of nanocrystalline, low-crystallinity and amorphous alkali-aggregate reaction products, so as to construct alkali-aggregate reaction product models with multiple types, compositions and structural states, and provide a reliable model basis for their microstructure characterization, expansion mechanism analysis and molecular simulation research. Summary of the Invention

[0005] To address the aforementioned technical problems, this invention provides a method for creating a nanocrystalline virtual structure of alkali-aggregate reaction products, comprising: A mineralogical template for alkali-aggregate reaction products is provided, wherein the mineralogical template contains initial spatial distribution information and atomic coordination relationships of silicon-oxygen framework, calcium atoms, alkali metal atoms and water molecules; Based on the atomic coordination relationship and oxygen atom type in the mineralogy template, the main layer structure, interlayer region, interlayer free water molecules and main layer coordinated water molecules in the mineralogy template are identified. The interlayer free water molecules are removed and the main layer coordinated water molecules are retained to obtain the pre-treated initial structure template. Based on the target structural parameters, the silicon-oxygen framework in the initial structural template is reconstructed, and virtual positive charges are marked at the structural change sites during the reconstruction process to obtain the reconstructed silicon-oxygen network structure. Based on the target structural parameters, the composition of metal atoms in the reconstructed silicon-oxygen network structure is controlled, and virtual positive or virtual negative charges are marked at the structural change sites during the control process to obtain the structural model after composition control. Based on the virtual charge sites in the composition-regulated structural model, the composition-regulated structural model is subjected to hydroxylation or dehydroxylation to achieve charge balance and obtain a dry atomic structure model. Force field relaxation is applied to the dry atomic structure model to obtain an equilibrium dry atomic model; The equilibrium dry atomic model was subjected to water absorption treatment according to the water environment objectives to obtain a water-containing molecular structure model.

[0006] Optionally, the oxygen atom type includes water oxygen, hydroxyl oxygen, and dehydroxyl oxygen; the identification of the main layer structure, interlayer region, interlayer free water molecules, and main layer coordinated water molecules in the mineralogical template includes: determining the main layer structure and the interlayer region according to the atomic coordination relationship, and determining the interlayer free water molecules and the main layer coordinated water molecules according to the oxygen atom type.

[0007] Optionally, the target structural parameters include the polymerization ratio, the calcium-silicon ratio, and the alkali-silicon ratio; the polymerization ratio is expressed as Q2 / Q3, the calcium-silicon ratio is expressed as Ca / Si, and the alkali-silicon ratio is expressed as A / Si, where A represents the alkali metal element Na or K.

[0008] Optionally, the silicon-oxygen framework in the initial structural template is reconstructed, and virtual positive charges are marked at the structural change sites during the reconstruction process. This includes: removing silicon atoms with hydroxyl groups in the initial structural template as removable sites, removing one silicon atom and one hydroxyl group attached to the silicon atom at a time, and marking a virtual positive charge at the removal site for each removal; recording the number of removals, and controlling the polymerization ratio based on the number of removals and the total number of silicon atoms in the initial structural template.

[0009] Optionally, the metal atom composition includes calcium atoms and alkali metal atoms; according to the target structural parameters, the metal atom composition in the reconstructed silicon-oxygen network structure is regulated, and virtual positive or virtual negative charges are marked at the structural change sites during the regulation process, including: inserting, deleting, or replacing calcium atoms and alkali metal atoms in the reconstructed silicon-oxygen network structure according to the target calcium-silicon ratio and the target alkali-silicon ratio, and marking virtual negative or virtual positive charges at the sites where the insertion, deletion, or replacement operations are performed.

[0010] Optionally, calcium atoms and alkali metal atoms in the reconstructed silicon-oxygen network structure are inserted, deleted, or replaced, and virtual negative or positive charges are marked at the sites where the insertion, deletion, or replacement operations are performed, including the following methods: When the sum of the target calcium-silicon ratio and the target alkali-silicon ratio is greater than the sum of the calcium-silicon ratio and the alkali-silicon ratio in the mineralogical template, alkali metal atoms are inserted at the oxygen sites of the interlayer free water molecules that were removed in the pretreated initial structural template, and virtual negative charges are marked at the insertion sites. When the sum of the target calcium-silicon ratio and the target alkali-silicon ratio is less than the sum of the calcium-silicon ratio and the alkali-silicon ratio in the mineralogical template, delete the alkali metal atoms at the alkali metal atom sites in the mineralogical template and mark the deleted sites with virtual positive charges; When the target calcium-silicon ratio is greater than the calcium-silicon ratio in the mineralogical template, the alkali metal atoms in the reconstructed silicon-oxygen network structure are replaced with calcium atoms, and virtual negative charges are marked at the replacement sites. When the target calcium-silicon ratio is less than the calcium-silicon ratio in the mineralogy template, the calcium atoms in the reconstructed silicon-oxygen network structure are replaced with alkali metal atoms, and virtual positive charges are marked at the replacement sites.

[0011] Optionally, the target structural parameter further includes the alkali metal atomic ratio Na / K; after obtaining the composition-controlled structural model, the method further includes: allocating the alkali metal atoms in the composition-controlled structural model to Na or K according to the alkali metal atomic ratio Na / K.

[0012] Optionally, based on the virtual charge sites in the composition-regulated structural model, the composition-regulated structural model is subjected to hydroxylation or dehydroxylation to achieve charge balance, including: Determine the virtual positive charge sites and virtual negative charge sites in the structural model after composition regulation; For the virtual negative charge site, determine the hydroxyl group closest to the virtual negative charge site, and remove the hydrogen atom on the hydroxyl group; For the virtual positive charge site, the nearest dehydroxyl oxygen to the virtual positive charge site is determined, and a hydrogen atom is added to the dehydroxyl oxygen.

[0013] Optionally, force field relaxation is performed on the dry atomic structure model to obtain an equilibrium dry atomic model, including: using a ClayFF force field to fix all silicon atoms in the dry atomic structure model under a canonical ensemble, and then relaxing all water molecules, relaxing all water molecules and all hydroxyl groups, and relaxing all water molecules, all hydroxyl groups, all calcium atoms and all alkali metal atoms in sequence; the force field relaxation is performed at room temperature and without high-temperature annealing.

[0014] Optionally, the step of performing water absorption treatment on the equilibrium dry atomic model according to the water environment target includes: setting the chemical potential corresponding to humidity or water pressure according to the water environment target, and performing a giant canonical Monte Carlo simulation of water absorption on the equilibrium dry atomic model based on the chemical potential, so as to regulate the interlayer water content of the equilibrium dry atomic model.

[0015] Compared with the prior art, the present invention has the following advantages and technical effects: This invention introduces a virtual charge labeling and hydroxylation / dehydroxylation in-situ charge balance mechanism, abandoning the traditional method that relies on extreme high-temperature annealing to induce atomic disorder. The established model can be stably reproduced under room temperature conditions, effectively overcoming the problems of poor repeatability and reliance on initial atomic velocity distribution in existing technologies. By establishing a multi-dimensional parameter control system covering polymerization ratio, calcium-silicon ratio, alkali-silicon ratio, and alkali metal atomic ratio, and combining it with a modular step-by-step modeling process, high-throughput, batch-controllable construction of atomic structure models of alkali aggregate reaction products with different components, different polymerization degrees, and different crystallization states is achieved. At the same time, by differentiating the pretreatment of the main layer coordinated water and interlayer free water in the mineralogical template, and by performing local hydroxylation or dehydroxylation modification according to the virtual charge sites to achieve charge self-balance, the local coordination environment of calcium atoms and alkali metal atoms in the model is fully guaranteed to match the measured results. The established model can truly reflect the nanocrystalline and amorphous structural characteristics of alkali aggregate reaction products, providing a reliable model basis for the study of the microscopic mechanism of alkali aggregate reaction and molecular simulation analysis. Attached Figure Description

[0016] The accompanying drawings, which form part of this application, are used to provide a further understanding of this application. The illustrative embodiments and descriptions of this application are used to explain this application and do not constitute an undue limitation of this application. In the drawings: Figure 1 This is a schematic diagram of the method flow according to an embodiment of the present invention. Detailed Implementation

[0017] It should be noted that, unless otherwise specified, the embodiments and features described in this application can be combined with each other. This application will now be described in detail with reference to the accompanying drawings and embodiments.

[0018] It should be noted that the steps shown in the flowchart in the accompanying drawings can be executed in a computer system such as a set of computer-executable instructions, and although a logical order is shown in the flowchart, in some cases the steps shown or described may be executed in a different order than that shown here.

[0019] Example 1 This embodiment provides a method for creating a virtual nanocrystalline structure of alkali-aggregate reaction products, including: A mineralogical template for alkali-aggregate reaction products is provided, wherein the mineralogical template contains initial spatial distribution information and atomic coordination relationships of silicon-oxygen framework, calcium atoms, alkali metal atoms and water molecules; Based on the atomic coordination relationship and oxygen atom type in the mineralogy template, the main layer structure, interlayer region, interlayer free water molecules and main layer coordinated water molecules in the mineralogy template are identified. The interlayer free water molecules are removed and the main layer coordinated water molecules are retained to obtain the pre-treated initial structure template. Based on the target structural parameters, the silicon-oxygen framework in the initial structural template is reconstructed, and virtual positive charges are marked at the structural change sites during the reconstruction process to obtain the reconstructed silicon-oxygen network structure. Based on the target structural parameters, the composition of metal atoms in the reconstructed silicon-oxygen network structure is controlled, and virtual positive or virtual negative charges are marked at the structural change sites during the control process to obtain the structural model after composition control. Based on the virtual charge sites in the composition-regulated structural model, the composition-regulated structural model is subjected to hydroxylation or dehydroxylation to achieve charge balance and obtain a dry atomic structure model. Force field relaxation is applied to the dry atomic structure model to obtain an equilibrium dry atomic model; The equilibrium dry atomic model was subjected to water absorption treatment according to the water environment objectives to obtain a water-containing molecular structure model.

[0020] like Figure 1 As shown, this embodiment consists of the following steps: S100 provides a mineralogical template for the alkali-aggregate reaction products. The mineralogical template is used to provide initial spatial distribution information and atomic coordination relationships of the silicon-oxygen framework, calcium atoms, alkali metal atoms, and water molecules in the alkali-aggregate reaction products.

[0021] S200, analyze the atomic coordination relationship and oxygen atom type (water oxygen / hydroxy oxygen / dehydroxy oxygen) in the mineralogy unit cell template, identify the main layer structure, interlayer region, interlayer free water molecules and main layer coordinated water molecules in the template structure; remove the interlayer free water molecules and retain the water molecules participating in the main layer coordination to obtain the pre-processed initial structure template.

[0022] S300: Based on the compositional and structural characteristics of the target alkali-aggregate reaction product, target structural parameters are set. These target structural parameters include the polymerization ratio (Q2 / Q3), calcium-to-silicon ratio (Ca / Si), and alkali-to-silicon ratio (A / Si), where A represents one or more alkali metal elements from Na and K.

[0023] S400, the silicon-oxygen framework in the structure is reconstructed according to the target polymerization ratio to obtain a silicon-oxygen network structure that conforms to the target polymerization degree. The above describes using Si atoms with hydroxyl groups as removable sites; each removal removes one Si atom and one attached hydroxyl group (OH). If n removals are performed, then Q2 / Q3 = 3n / (total number of Si atoms - 4n). Three virtual positive charges are marked at each removal site.

[0024] S500, based on the target calcium-to-silicon ratio (Ca / Si) and alkali-to-silicon ratio (A / Si), the composition of metal atoms in the structure is controlled. The metal atom composition includes calcium atoms and alkali metal atoms; based on the target structural parameters, the composition of metal atoms in the reconstructed silicon-oxygen network structure is controlled, and virtual positive or virtual negative charges are marked at the structural change sites during the control process, including: inserting, deleting, or replacing calcium atoms and alkali metal atoms in the reconstructed silicon-oxygen network structure according to the target calcium-to-silicon ratio and the target alkali-to-silicon ratio, and marking virtual negative or virtual positive charges at the sites where the insertion, deletion, or replacement operations are performed.

[0025] S501, based on the mineralogical template provided by S100, the (Ca+A) / Si ratio is known. If the (Ca+A) / Si ratio defined in S300 is greater than the (Ca+A) / Si ratio in S100, then an alkali metal atom insertion operation is performed. The available insertion sites are the water and oxygen sites removed in S200. Each insertion marks the presence of a virtual negative charge at that site.

[0026] S502, based on the mineralogical template provided by S100, the (Ca+A) / Si ratio is known. If the (Ca+A) / Si ratio defined in S300 is less than the (Ca+A) / Si ratio in S100, then an alkali metal atom deletion operation is performed. The deletion sites are the alkali metal atom sites read by S100. Each deletion marks the presence of a virtual positive charge at that site.

[0027] S503, based on the mineralogical template provided in S100, the Ca / Si and A / Si ratios are known. According to the target defined in S300, if the Ca / Si ratio is greater than the Ca / Si ratio in S100, then alkali metal atoms are replaced with calcium atoms, and a virtual negative charge is marked at the replacement site. Conversely, if the Ca / Si ratio is less than the Ca / Si ratio in S100, then calcium atoms are replaced with alkali metal atoms, and a virtual positive charge is marked.

[0028] S504, based on the alkali metal atomic ratio Na / K, randomly assigns A to either Na or K.

[0029] S600 is used to hydroxylate or dehydroxylate the structural model after composition regulation by S400 and S500 to adjust the charge state of local atomic sites and achieve charge balance in the structural model, resulting in a dry atomic structure model. Specifically, for sites with virtual negative charges, the nearest hydroxyl group is read from S200, and the H atom on it is removed. If a virtual positive charge site exists, the nearest dehydroxylated oxygen atom is read from S200, and the added H atom, with a bond length of 1 Å, points from the dehydroxylated oxygen atom to the virtual positive charge site.

[0030] For the S700 dry atom model, using the ClayFF force field, all Si atoms were fixed in a three-step equilibrium under a canonical ensemble using the LAMMPS program.

[0031] S701 relaxes all water molecules.

[0032] S702 relaxes all water molecules and hydroxyl groups.

[0033] S703 relaxes all water molecules, hydroxyl groups, calcium atoms, and alkali metal atoms.

[0034] S800, based on the water environment target, sets humidity or water pressure (corresponding chemical potential) to perform a grand canonical Monte Carlo simulation of water absorption on the equilibrium dry atom model obtained by S700.

[0035] The core content of this invention can be summarized as follows: 1. A highly compatible mineralogical template modeling solution; This approach uses a mineralogical unit cell template adapted to alkali-aggregate reaction (ASR) products as the modeling base, exhibiting strong template versatility. It is compatible with various layered silicate precursor minerals such as shlykovite and kanemite, and has no dimensional constraints on the edge length or crystal axis angle of the original template unit cell. This template natively integrates the complete spatial arrangement and atomic coordination bonding relationships of the silicon-oxygen framework, calcium (Ca), alkali metal (Na / K) atoms, and water molecules. Unlike existing technologies that only adapt to a single specific mineral template, this approach eliminates the need to redefine the structure and reconstruct parameters when changing precursor minerals. Furthermore, relying on the intrinsic coordination structure inherent in the template, it ensures from the modeling source that the atomic coordination environment and layered crystal topology of the constructed model are consistent with the actual alkali-aggregate reaction (ASR) gel.

[0036] 2. Water molecule differential pretreatment screening logic; By distinguishing between coordinated water molecules in the main layer and free water molecules in the interlayer, only the free water in the interlayer is deleted while the bonded coordinated water is retained, thus completing the pre-template purification. This solves the defects of existing modeling that does not distinguish between water types, and the initial structure is distorted due to the mixing of free water and structural water, and subsequent relaxation is difficult to converge. It accurately restores the intrinsic interlayer structure characteristics of ASR gel layered crystals.

[0037] 3. A multi-dimensional, adjustable, integrated parameter system; A complete set of quantitative control parameters adapted to ASR products is constructed: four core parameters, including polymerization ratio, Ca / Si calcium-silicon ratio, A / Si alkali-silicon ratio (A=Na / K), and Na / K alkali metal atomic ratio, covering the degree of polymerization of silicon-oxygen networks and metal atomic composition, so as to realize the batch controllable construction of ASR gel models with arbitrary composition, size and degree of polymerization.

[0038] 4. A step-by-step, modular, and hierarchical modeling process; Standardized hierarchical construction logic: template preprocessing → supercell expansion + silicon-oxygen framework reconstruction → precise modulation of metal atoms (insertion / deletion / replacement of Ca, alkali metals) → hydroxylation charge balance dry base model → quantitative backfilling of water molecules to form a hydrated model; each step is decoupled and independently controlled, and a single parameter can be modified without destroying the overall crystal topology, greatly improving the modeling fault tolerance and adjustability.

[0039] 5. Dedicated methods for regulating charge balance; Based on the identification of atomic spatial information at key point 1 (step S100), near the sites where atomic changes occur in steps S400-500, the charge of local atomic sites is modified by varying the hydroxylation / dehydroxylation. This achieves self-balancing of the dry-state structure charge without additional compensation atoms or lattice distortion, and realizes local charge rebalancing, avoiding the problem of composition deviation from the real ASR product caused by the addition of external atoms to compensate for charge in traditional models. The virtual charge recording scheme can choose to perform hydroxylation / dehydroxylation one by one or perform global hydroxylation / dehydroxylation on the remaining virtual charge after global positive and negative elimination, depending on the user's allowable local charge imbalance state.

[0040] 6. Precise quantitative water distribution mechanism based on water content model; By using grand canonical Monte Carlo simulation to match the water content of dry atomic models with different local features and component features under different humidity or water pressure environments, the interlayer water content can be accurately matched.

[0041] This invention offers the following advantages: First, it has a wide template compatibility, supporting various layered silicate mineral templates without limitations on unit cell geometry. Changing the precursor mineral eliminates the need to rebuild the substrate structure, significantly reducing pre-modeling workload. Second, through water molecule layering pretreatment, it differentiates between spatially distributed structural water and interlayer free water, treating them accordingly. This preserves the original layered structure of the gel while eliminating interlayer free water to restore the dry state of the alkali-aggregate reaction. Third, relying on a complete parameter system of polymerization ratio, calcium-silicon ratio, alkali-silicon ratio, and alkali metal atomic ratio, each structural index can be adjusted individually, enabling the batch preparation of alkali-aggregate reaction atomic models with different compositions, sizes, and polymerization degrees. Fourth, it adopts a modular, step-by-step modeling process, with each step decoupled from the others. Modifying a single parameter will not damage the already formed layered silica framework, reducing the likelihood of modeling errors such as atomic overlap or lattice breakage, facilitating automated batch modeling. Fifth, it achieves charge self-balancing through in-situ hydroxylation, eliminating the need for additional external compensation charges, avoiding interference from irrelevant atoms in the microscopic simulation results, and ensuring that the coordination environment of calcium and alkali metal atoms matches the measured results. Sixth, by quantitatively filling the interlayer with free water to construct water absorption states with different humidity levels, the microstructure of water absorption and expansion of alkali-aggregate reactive gel under different humidity environments can be accurately simulated. Seventh, abandoning the method of creating disordered structures through extreme high-temperature annealing, the model achieves low crystallinity or amorphous structure construction by relying on the reconstruction of the silicon-oxygen framework. The model can be stably reproduced under the same input parameters and meets the service conditions of concrete at room temperature. Eighth, the entire modeling process has a high degree of standardization. Atomic arrangement, metal atom replacement, charge balance, and water molecule filling can all be implemented programmatically, reducing manual operation and mitigating human subjective bias. Ninth, by optimizing the structural preprocessing and atomic arrangement logic, high-consumption calculations such as high-temperature kinetics and multiple cyclic sampling are eliminated, and the construction of large-size multi-component gel models can be completed under ordinary computing power conditions. Tenth, by automatically generating models in batches, the time spent by researchers in the structural construction stage is reduced, allowing them to focus on core simulation analyses such as expansion mechanisms and ion diffusion, thereby accelerating the research on concrete durability performance.

[0042] The above are merely preferred embodiments of this application, but the scope of protection of this application is not limited thereto. Any variations or substitutions that can be easily conceived by those skilled in the art within the scope of the technology disclosed in this application should be included within the scope of protection of this application. Therefore, the scope of protection of this application should be determined by the scope of the claims.

Claims

1. A method for creating a virtual nanocrystalline structure of alkali-aggregate reaction products, characterized in that, include: A mineralogical template for alkali-aggregate reaction products is provided, wherein the mineralogical template contains initial spatial distribution information and atomic coordination relationships of silicon-oxygen framework, calcium atoms, alkali metal atoms and water molecules; Based on the atomic coordination relationship and oxygen atom type in the mineralogy template, the main layer structure, interlayer region, interlayer free water molecules and main layer coordinated water molecules in the mineralogy template are identified. The interlayer free water molecules are removed and the main layer coordinated water molecules are retained to obtain the pre-treated initial structure template. Based on the target structural parameters, the silicon-oxygen framework in the initial structural template is reconstructed, and virtual positive charges are marked at the structural change sites during the reconstruction process to obtain the reconstructed silicon-oxygen network structure. Based on the target structural parameters, the composition of metal atoms in the reconstructed silicon-oxygen network structure is controlled, and virtual positive or virtual negative charges are marked at the structural change sites during the control process to obtain the structural model after composition control. Based on the virtual charge sites in the composition-regulated structural model, the composition-regulated structural model is subjected to hydroxylation or dehydroxylation to achieve charge balance and obtain a dry atomic structure model. Force field relaxation is applied to the dry atomic structure model to obtain an equilibrium dry atomic model; The equilibrium dry atomic model was subjected to water absorption treatment according to the water environment objectives to obtain a water-containing molecular structure model.

2. The method according to claim 1, characterized in that, The oxygen atom types include water oxygen, hydroxyl oxygen, and dehydroxyl oxygen; the identification of the main layer structure, interlayer region, interlayer free water molecules, and main layer coordinated water molecules in the mineralogical template includes: determining the main layer structure and the interlayer region according to the atomic coordination relationship, and determining the interlayer free water molecules and main layer coordinated water molecules according to the oxygen atom types.

3. The method according to claim 1, characterized in that, The target structural parameters include the polymerization ratio, the calcium-silicon ratio, and the alkali-silicon ratio; the polymerization ratio is expressed as Q2 / Q3, the calcium-silicon ratio is expressed as Ca / Si, and the alkali-silicon ratio is expressed as A / Si, where A represents an alkali metal atom, Na or K.

4. The method according to claim 3, characterized in that, The process involves reconstructing the silicon-oxygen framework in the initial structural template and marking virtual positive charges at structural change sites during the reconstruction process. This includes: removing silicon atoms with hydroxyl groups from the initial structural template as removable sites, removing one silicon atom and one hydroxyl group attached to the silicon atom at a time, and marking a virtual positive charge at the removal site for each removal; recording the number of removals; and controlling the polymerization ratio based on the number of removals and the total number of silicon atoms in the initial structural template.

5. The method according to claim 1, characterized in that, The metal atom composition includes calcium atoms and alkali metal atoms; according to the target structural parameters, the metal atom composition in the reconstructed silicon-oxygen network structure is regulated, and virtual positive or virtual negative charges are marked at the structural change sites during the regulation process, including: inserting, deleting or replacing calcium atoms and alkali metal atoms in the reconstructed silicon-oxygen network structure according to the target calcium-silicon ratio and the target alkali-silicon ratio, and marking virtual negative or virtual positive charges at the sites where the insertion, deletion or replacement operations are performed.

6. The method according to claim 5, characterized in that, Insertion, deletion, or replacement operations are performed on calcium atoms and alkali metal atoms in the reconstructed silicon-oxygen network structure, and virtual negative or virtual positive charges are marked at the sites where the insertion, deletion, or replacement operations are performed, including the following methods: When the sum of the target calcium-silicon ratio and the target alkali-silicon ratio is greater than the sum of the calcium-silicon ratio and the alkali-silicon ratio in the mineralogical template, alkali metal atoms are inserted at the oxygen sites of the interlayer free water molecules that were removed in the pretreated initial structural template, and virtual negative charges are marked at the insertion sites. When the sum of the target calcium-silicon ratio and the target alkali-silicon ratio is less than the sum of the calcium-silicon ratio and the alkali-silicon ratio in the mineralogical template, delete the alkali metal atoms at the alkali metal atom sites in the mineralogical template and mark the deleted sites with virtual positive charges; When the target calcium-silicon ratio is greater than the calcium-silicon ratio in the mineralogy template, the alkali metal atoms in the reconstructed silicon-oxygen network structure are replaced with calcium atoms, and virtual negative charges are marked at the replacement sites. When the target calcium-silicon ratio is less than the calcium-silicon ratio in the mineralogy template, the calcium atoms in the reconstructed silicon-oxygen network structure are replaced with alkali metal atoms, and virtual positive charges are marked at the replacement sites.

7. The method according to claim 6, characterized in that, The target structural parameters also include the alkali metal atomic ratio Na / K; after obtaining the composition-controlled structural model, the method further includes: according to the alkali metal atomic ratio Na / K, allocating the alkali metal atoms in the composition-controlled structural model as Na or K.

8. The method according to claim 1, characterized in that, Based on the virtual charge sites in the composition-regulated structural model, the composition-regulated structural model is subjected to hydroxylation or dehydroxylation to achieve charge balance, including: Determine the virtual positive charge sites and virtual negative charge sites in the structural model after composition regulation; For the virtual negative charge site, determine the hydroxyl group closest to the virtual negative charge site, and remove the hydrogen atom on the hydroxyl group; For the virtual positive charge site, the nearest dehydroxyl oxygen to the virtual positive charge site is determined, and a hydrogen atom is added to the dehydroxyl oxygen.

9. The method according to claim 1, characterized in that, Force field relaxation is performed on the dry atomic structure model to obtain an equilibrium dry atomic model, including: using a ClayFF force field to fix all silicon atoms in the dry atomic structure model under a canonical ensemble, and then relaxing all water molecules, relaxing all water molecules and all hydroxyl groups, and relaxing all water molecules, all hydroxyl groups, all calcium atoms and all alkali metal atoms in sequence; the force field relaxation does not employ high-temperature annealing.

10. The method according to claim 1, characterized in that, The step of performing water absorption treatment on the equilibrium dry atomic model according to the water environment target includes: setting the chemical potential corresponding to humidity or water pressure according to the water environment target, and performing giant canonical Monte Carlo simulation water absorption on the equilibrium dry atomic model based on the chemical potential, so as to regulate the interlayer water content of the equilibrium dry atomic model.

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