CN115795810A - Method for simulating and calculating space-time erosion law of minerals - Google Patents
Method for simulating and calculating space-time erosion law of minerals Download PDFInfo
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Abstract
The invention relates to a method for simulating and calculating a mineral space-time erosion rule, which comprises the following steps: constructing a unit cell model, and carrying out geometric optimization on the unit cell model to obtain an optimized unit cell model; cutting crystal faces on the optimized crystal cell model, constructing a typical crystal face model, and constructing a supercell model according to the typical crystal face model; constructing a solution system model according to the lattice parameters of the supercell model and the components of the solution to be measured, obtaining a solution-mineral crystal face model according to the supercell model and the solution system model, and performing dynamic calculation on the solution-mineral crystal face model to obtain final balance models under different time scales; and (4) carrying out energy calculation on the final balance model to obtain the concentration distribution of the metal ions dissolved out from each mineral in the final balance model under different time scales, and analyzing the corrosion rule of the metal ions dissolved out from each mineral through normalization processing. The invention can intuitively embody the actual erosion rule of minerals under the real stratum condition and provide a theoretical basis for the generation of mineral oil and gas reservoirs.
Description
Technical Field
The invention relates to the field of geology, in particular to a method for simulating and calculating a mineral space-time erosion law.
Background
As global energy consumption continues to increase, hydrocarbon reservoir research has become one of the important leading-edge areas of global petroleum geology, engineering geology, and geochemistry. Rock mineral in the groundInteraction with acids in the formation fluid results in changes in the porosity and permeability of the reservoir. The formation of a high-quality reservoir layer not only can not avoid the effects of sedimentation, tectonic activity and surface growth, but also is related to mineral dissolution and precipitation in the diagenesis process. The physical properties of the oil and gas reservoir directly influence the scale of oil and gas reservoir formation and the quality of the oil and gas reservoir. The effects are most pronounced, particularly with water-rock interactions in the reservoir. In various geological processes and biological and human activities, CO is present in the soil, rock formations, groundwater of nature 2 ，CO 2 The method plays an important role in the corrosion of carbonate rock after the carbonate is formed by the action of water. The research of the carbonic acid has great significance for the formation and evolution of carbonate rock oil and gas reservoirs, and has very important guiding significance for the gathering, distribution and exploitation of oil and gas.
In the current research, researchers usually choose to simulate the carbonate rock corrosion process under the formation condition in a laboratory to explore the mechanism of the carbonate rock corrosion process, but the carbonate rock corrosion process exists under the conditions of high temperature and high pressure in the nature, the laboratory environment cannot reach the real corrosion condition, and the obtained conclusion is representative and cannot be known.
Disclosure of Invention
The invention aims to overcome the technical defects and provide a method for simulating and calculating a mineral space-time erosion rule, so as to solve the problem that the erosion process of minerals under a real stratum condition cannot be accurately explored in the prior art.
The invention provides a method for simulating and calculating a mineral space-time erosion rule, which comprises the following steps:
constructing a cell model of the mineral in Materials Studio software according to the lattice parameters of the mineral, and carrying out geometric optimization on the cell model under the optimal parameters to obtain an optimized cell model;
cutting crystal faces on the optimized crystal cell model, constructing a typical crystal face model, and constructing a supercell model according to the typical crystal face model;
constructing a solution system model according to the lattice parameters of the super-cell model and the components of the solution to be detected, obtaining a solution-mineral crystal face model according to the super-cell model and the solution system model, and performing dynamic calculation on the solution-mineral crystal face model to obtain final balance models under different time scales;
and performing energy calculation on the final balance model to obtain the concentration distribution of the metal ions dissolved out from each mineral in the final balance model under different time scales, and analyzing the corrosion rule of the metal ions dissolved out from each mineral through normalization processing.
Further, the minerals include carbonate rock; the solution to be tested comprises a carbonic acid solution.
Further, geometric optimization is performed on the cell model under the optimal parameters to obtain an optimized cell model, which specifically comprises: and selecting optimal truncation energy and k point value to perform geometric optimization calculation on the cell model under the condition that the exchange association functional is PBE gradient correction of generalized gradient approximation by adopting a Castep module in Materials Studio software to obtain the optimized cell model.
Further, the cell model is geometrically optimized under the optimal parameters, and the obtained optimized cell model has the minimum lattice parameter change and the minimum cell energy.
Further, constructing a typical crystal face model specifically comprises: and according to the cut crystal face, arranging a vacuum layer with a certain numerical value in the c-axis direction in the coordinate system corresponding to the optimized crystal cell model, and constructing a corresponding typical crystal face model.
Further, constructing a supercell model according to the typical crystal plane model specifically comprises: and selecting the optimal parameters obtained by the geometric optimization calculation of the crystal cell model, performing geometric optimization calculation on the crystal face model to obtain a relaxed crystal face, and constructing the Supercell model by using a Supercell function according to the relaxed crystal face.
Further, constructing a solution system model according to the lattice parameters and the solution components of the supercell model, which specifically comprises the following steps: and constructing a blank box according to the lattice parameters of the supercell model, calculating the percentage of water molecules in the solution to each component in the solution according to the actual pH value of the solution to be detected and the concentration of each component in the solution, and constructing a solution system model under the percentage at the blank box through an Amorphous Cell module.
Further, performing kinetic calculation on the solution-mineral crystal face model to obtain a final equilibrium model under different time scales, which specifically comprises the following steps: and (3) performing dynamic calculation of NPT (nonlinear numerical control) ensemble on the solution-mineral crystal face model by using a Forcite module in Materials Studio software, setting the pressure (P) and the temperature (T) according to actual formation data, simulating the corrosion reaction of minerals in a specific solution under actual formation conditions at different time scales, and obtaining a final balance model after the solution and the mineral crystal face act at different time scales.
Further, energy calculation is performed on the final equilibrium model to obtain the concentration distribution of each mineral dissolved metal ion in the final equilibrium model under different time scales, and the method specifically comprises the following steps: and (2) adopting a Forcite module in Materials Studio software to carry out energy calculation on the final equilibrium model under different time scales, and deriving the relative Concentration of each mineral dissolved metal ion in the z-axis direction of the final equilibrium model and a Concentration distribution map between the mineral dissolved metal ion and the mineral crystal plane distance through a Concentration profile function in the Forcite Analysis module.
Further, analyzing the corrosion law of metal ions dissolved out of each mineral through normalization processing, specifically comprising: according to concentration distribution maps under different time scales, carrying out normalization processing on the relative concentration of each mineral dissolved metal ion to obtain the relation between the normalized concentration and the time scale of each mineral dissolved metal ion and the distance between the mineral dissolved metal ion and a mineral crystal face, then carrying out matrix transformation in origin software, drawing a three-dimensional graph according to the relation between the normalized concentration and the time scale of each mineral dissolved metal ion and the distance between the mineral dissolved metal ion and the mineral crystal face, and analyzing the space-time distribution rule of each mineral dissolved metal ion in the corrosion process.
Compared with the prior art, the invention has the beneficial effects that:
according to the invention, through a density functional theory and molecular dynamics simulation calculation, a solution-mineral crystal face model is constructed according to the proportion of a typical crystal face of a mineral to each component in an actual solution, a dynamic calculation is carried out at a specific pressure and a specific temperature to obtain the concentration distribution map of each mineral dissolved metal ion under different time scales, and the actual high-temperature and high-pressure influence can be fully simulated; a three-dimensional graph is drawn through the relation between the normalized concentration and the time scale of each mineral dissolved metal ion and the distance from the mineral dissolved metal ion to the mineral crystal face, so that the actual corrosion rule of the mineral under the real stratum condition can be intuitively reflected, and a theoretical basis is provided for the generation of a mineral oil and gas reservoir.
Drawings
FIG. 1 is a schematic flow chart of an embodiment of a method for calculating a carbonate rock space-time erosion law in a simulated manner according to the present invention;
fig. 2 is a three-dimensional plot of normalized concentration of Ca atoms versus time scale and Ca atom to calcite (110) face distance;
FIG. 3 is a three-dimensional plot of normalized concentration of Ca atoms versus time scale and Ca atom to calcite (104) face distance;
FIG. 4 is a three-dimensional plot of normalized concentration of Ca atoms versus time scale and Ca atom to dolomite (110) face distance;
FIG. 5 is a three-dimensional plot of normalized concentration of Ca atoms versus time scale and Ca atom to dolomite (104) face distance;
FIG. 6 is a three-dimensional plot of normalized concentration of Mg atoms versus time scale and Mg atom to dolomite (110) face distance;
FIG. 7 is a three-dimensional plot of normalized concentration of Mg atoms versus time scale and Mg atom to dolomite (104) face distance.
Detailed Description
The accompanying drawings, which are incorporated in and constitute a part of this application, illustrate preferred embodiments of the invention and together with the description, serve to explain the principles of the invention and not to limit the scope of the invention.
The invention provides a method for simulating and calculating a space-time erosion law of minerals, particularly carbonate rocks, wherein the schematic flow chart of one embodiment is shown in figure 1, and in the embodiment, the method for simulating and calculating the space-time erosion law of the carbonate rocks comprises the following steps:
s1, constructing a cell model of a mineral in Materials Studio software according to the lattice parameters of the mineral, and carrying out geometric optimization on the cell model under the optimal parameters to obtain an optimized cell model;
in the step, a Castep module in Materials Studio software is adopted, optimal truncation energy and k point value are selected under the PBE gradient correction condition that the exchange correlation functional is approximate to the generalized gradient, geometric optimization calculation is carried out on the cell model, and the optimized cell model is obtained.
For how to select the optimal truncation energy and k point value, the optimal truncation energy and k point value can be respectively input into a Castep calculation module through a control variable method to perform geometric optimization calculation on a unit cell model under the serial truncation energy and k point value, the corresponding lattice parameter variation and unit cell energy can be obtained by optimizing the unit cell model, and the parameter with the minimum lattice parameter variation and the minimum unit cell energy is the optimal parameter. Of course, the method for selecting the optimized parameter condition may also be adaptively adjusted according to the actual situation, which is not limited herein.
S2, cutting crystal faces on the optimized crystal cell model, constructing a typical crystal face model, and constructing a supercell model according to the typical crystal face model;
in the step, a typical crystal face of the mineral is cut out from the optimized unit cell model obtained in the step S1, a vacuum layer with a certain numerical value is arranged in the c-axis direction in a coordinate system corresponding to the unit cell model, and a corresponding typical crystal face model is constructed. The thickness of the vacuum layer may be appropriately adjusted, and is not limited herein. And performing geometric optimization calculation on the constructed typical crystal face model according to the optimal parameters obtained in the step S1 to obtain a relaxed crystal face, and expanding the times of the unit cells while fixing the parameters of the unit cells according to the relaxed crystal face by using a Supercell function to construct a large enough Supercell model. Generally speaking, simulation calculation is a microscopic system of dozens of to hundreds of molecules, the system of the invention can be increased by one order of magnitude by constructing a supercell model, the number of molecules is thousands, the system is macroscopic, and the actual corrosion mechanism of the carbonate rock under the real stratum condition can be reflected; the specific size of the supercell model can be adjusted according to actual calculation requirements, and is not limited herein.
S3, constructing a solution system model according to the lattice parameters and the solution components of the supercell model, obtaining a solution-mineral crystal face model according to the supercell model and the solution system model, and performing dynamic calculation on the solution-mineral crystal face model to obtain final balance models under different time scales;
in the step, a blank box is constructed according to the lattice parameters of the super-Cell model obtained in the step S2, the mole percentage of water molecules and the dissolved metal ions of each mineral in the solution is calculated according to the pH value of the actual solution and the concentration of the dissolved metal ions of each mineral, a solution system model under the percentage is constructed at the blank box through an Amorphous Cell module, and the super-Cell model and the solution system model are constructed into a solution-mineral crystal face model through a Build Layer function. And (3) performing NPT ensemble dynamic calculation on the solution-mineral crystal face model by adopting a Forcite module in Materials Studio software, setting pressure (P) and temperature (T) according to actual formation data, simulating the corrosion reaction of minerals in a specific solution under actual formation conditions at different time scales, and obtaining a final balance model after the solution and the mineral crystal face act at different time scales. The pressure, temperature and time scale may be adjusted according to actual calculation requirements, and are not limited herein.
And S4, performing energy calculation on the final balance model to obtain the concentration distribution of each mineral dissolved metal ion in the final balance model under different time scales, drawing a three-dimensional graph according to the relationship between the normalized concentration and the time scale of each mineral dissolved metal ion obtained through normalization processing and the distance from the mineral dissolved metal ion to the mineral crystal face through normalization processing, and analyzing the corrosion rule of each mineral dissolved metal ion.
In this step, energy calculation is performed according to the final equilibrium models obtained in step S3 at different time scales to obtain the concentration distribution of each mineral dissolved metal ion in the final equilibrium models at different time scales, which specifically includes: and (3) adopting a Forcite module in Materials Studio software to carry out energy calculation on the final equilibrium model under different time scales, and deriving the relative Concentration of each mineral dissolved metal ion in the z-axis direction of the final equilibrium model and a Concentration distribution diagram between the mineral dissolved metal ion and the mineral crystal face distance through a Concentration profile function in the Forcite Analysis module. Normalizing the relative concentration of each mineral dissolved metal ion to obtain the relationship between the normalized concentration and time scale of each mineral dissolved metal ion and the distance between the mineral dissolved metal ion and a mineral crystal face, drawing a three-dimensional graph in origin software through matrix conversion, and analyzing the spatial-temporal distribution rule of each mineral dissolved metal ion in the corrosion process.
The following describes an embodiment of the above method for simulating and calculating the carbonate rock spatial-temporal erosion law with specific embodiments. The following examples all select calcite and dolomite to perform the above simulated calculation method, and in other examples, the above simulated calculation method may also be applied to other carbonate minerals, and is not limited herein.
Example 1
In the embodiment, taking calcite as an example, the method for simulating and calculating the space-time corrosion rule of the carbonate rock is used for exploring the dissolution rule of the Ca atom, and the method comprises the following specific steps:
(1) According to the lattice parameters of the calcite, a cell model of the calcite is constructed in Materials Studio software, and geometric optimization is carried out on the cell model under the optimal parameters to obtain an optimized cell model. Wherein, the optimal parameters are as follows: PBE gradient correction under exchange correlation functional selection Generalized Gradient Approximation (GGA), description of valence electron and ion interaction potential adopts super-soft pseudopotential (USP), cutoff energy is selected to be 340eV, and k point value is 3 multiplied by 2.
(2) Cutting (110) and (104) surfaces in the optimized calcite unit cell, and setting the thickness of the calcite unit cell model in the c-axis direction in a coordinate system corresponding to the unit cell model to be
The corresponding calcite typical crystal face model is constructed. Inputting the optimal parameters into a Castep calculation module based on the optimal parameters determined in the step (1), performing geometric optimization calculation on the obtained calcite typical crystal plane model to obtain the (110) and (104) planes of the calcite after relaxation, and respectively constructing Supercell functions according to the crystal planes after relaxationGo out
(ii) a 6X 1 calcite (110) face supercell model and
the 6X 1 calcite (104) face supercell model of (1).
(3) The Amorphous Cell module is used for constructing a Cell containing 2000 water molecules and 28H 2 CO 3 Molecule, 1 HCO 3 - Ion and 1H + And (3) a carbonic acid solution model of the particles, and ensuring that the a value and the b value of the carbonic acid solution model are consistent with the calcite (110) and (104) surface supercell models obtained in the step (2) respectively. The supercell model and the carbonic acid solution model are combined through the Build Layer function, a carbonic acid solution-calcite (110) surface model and a carbonic acid solution-calcite (104) surface model are respectively constructed, and then the dynamic calculation of NPT ensemble of 5, 10, 20, 40, 60, 80 and 100ps is respectively carried out under the Forcite module, so as to obtain the final equilibrium model under different time scales. Wherein, in the calculation of NPT ensemble, the temperature is set to 423.15K, the pressure is 0.1GPa, the step length is 1fs, the force field is selected to be Universal, the electrostatic energy and van der Waals force are respectively calculated by an EWald summation method and an atomic summation method, the truncation distance is set to be
(4) Energy calculations were performed on each of the final equilibrium models obtained in step (3), and the relative concentrations of Ca atoms in the z-axis direction and the Concentration distribution between Ca atoms and calcite (110) and (104) plane distances of the final equilibrium models at 5, 10, 20, 40, 60, 80, 100ps were derived from the carbonic acid solution-calcite (110) plane model and the carbonic acid solution-calcite (104) plane model by the correlation profile function in the fortite Analysis module, respectively, and then the obtained concentrations were normalized, and then three-dimensional relationships between the normalized concentrations of Ca atoms and the time scale and between Ca atoms and calcite (110) and (104) plane distances were plotted by matrix transformation in a gin software, as shown in fig. 2 and 3, wherein fig. 2 is a schematic diagram showing Ca ion elution of calcite (110) plane, and the Ca ion distance from the calcite surface at 20ps is a much greater distance from the calcite (104) plane in fig. 3, indicating that Ca atoms of calcite are more easily eluted at the (110) plane, indicating that pores are more easily formed in the carbonic acid solution, and that hydrocarbon is more easily stored.
Example 2
In the embodiment, dolomite is taken as an example, the dissolution law of Ca and Mg atoms is explored by applying the method for simulating and calculating the space-time corrosion law of carbonate rock, and the method comprises the following specific steps:
(1) According to the lattice parameters of the dolomite, a cell model of the dolomite is constructed in Materials Studio software, and the cell model is geometrically optimized under the optimal parameters to obtain an optimized cell model. Wherein, the optimal parameters are as follows: PBE gradient correction under the Generalized Gradient Approximation (GGA) is selected by the exchange correlation functional, the interaction potential of valence electrons and ions is described by using a super-soft pseudopotential (USP), the cutoff energy is selected to be 360eV, and the k point value is 3 multiplied by 2.
(2) Cutting (110) and (104) surfaces in the optimized dolomite unit cell, and setting the thickness of the dolomite unit cell in the c-axis direction in a coordinate system corresponding to the unit cell model to be
The corresponding dolomite typical crystal face model is constructed. Inputting the optimal parameters into a Castep calculation module based on the optimal parameters determined in the step (1), performing geometric optimization calculation on the obtained dolomite typical crystal plane model to obtain relaxed dolomite (110) and (104) planes, and then respectively constructing a super cell function according to the relaxed crystal plane
The 6X 1 dolomite (110) surface supercell model and
6X 1 dolomite (104) surface supercell model.
(3) 28H molecules containing 2000 water molecules are constructed through an Amorphous Cell module 2 CO 3 Molecule, 1 HCO 3 - Ion and 1H + And (3) modeling the carbonic acid solution of the particles, and ensuring that the a value and the b value of the carbonic acid solution model are consistent with those of the dolomite (110) and (104) surface supercell models obtained in the step (2) respectively. The supercell model and the carbonic acid solution model are combined through the Build Layer function, a carbonic acid solution-dolomite (110) surface model and a carbonic acid solution-dolomite (104) surface model are respectively constructed, and then the dynamic calculation of NPT ensemble of 5, 10, 20, 30, 40, 50 and 100ps is respectively carried out under a Forcite module, so as to obtain the final equilibrium model under different time scales. In the calculation of the NPT ensemble, the temperature is set to 423.15K, the pressure is 0.1GPa, the step length is 1fs, the force field is selected to be Universal, the electrostatic energy and the van der Waals force are respectively calculated by an EWald summation method and an atomic summation method, and the truncation distance is set to be
(4) And (3) performing energy calculation on each final equilibrium model obtained in the step (3), respectively deriving a Concentration distribution diagram of Ca and Mg atoms in the z-axis direction of the final equilibrium model and a Concentration distribution diagram of Ca and Mg atoms and dolomite (110) and (104) face distances of the final equilibrium model at 5, 10, 20, 30, 40, 50 and 100ps through a Concentration profile function in a Forcite Analysis module, then performing normalization processing on the obtained concentrations, respectively drawing a three-dimensional relation diagram of the normalized Concentration of the Ca and Mg atoms and the time scale and the Ca and Mg atoms to the dolomite (110) and (104) face distances in an origin software through matrix transformation, and obtaining results as shown in FIGS. 4, 5, 6 and 7. The Ca and Mg atoms of dolomite are easy to dissolve out on the (110) surface, so that the marble (110) surface is easy to form holes in a carbonic acid solution, and oil gas storage is facilitated.
Compared with the prior art, the method can research the corrosion process of the carbonic acid on different crystal faces of the carbonate rock under different temperature and pressure conditions from the atomic/molecular level by using simulation calculation means such as a density functional theory and molecular dynamics simulation calculation; the method comprises the steps of constructing a solution-mineral crystal face model according to the proportion of each component in an actual solution, carrying out dynamic calculation under specific pressure and temperature to obtain the concentration distribution map of each mineral dissolved metal ion under different time scales, drawing a three-dimensional graph according to the relationship between the normalized concentration and the time scale of each mineral dissolved metal ion and the distance from the mineral dissolved metal ion to the mineral crystal face, and thus, the method can intuitively embody the actual corrosion mechanism of the carbonate rock under the real formation condition, can better help to predict the corrosion degree of the carbonate rock, provides theoretical basis for the generation of the carbonate rock oil and gas reservoir, and has important significance for the actual geological exploration of the carbonate rock oil and gas reservoir.
It should be noted that the above embodiments belong to the same inventive concept, and the description of each embodiment has a different emphasis, and reference may be made to the description in other embodiments where the description in individual embodiments is not detailed.
The above-mentioned embodiments only express the embodiments of the present invention, and the description thereof is more specific and detailed, but not construed as limiting the scope of the invention. It should be noted that, for a person skilled in the art, several variations and modifications can be made without departing from the inventive concept, which falls within the scope of the present invention. Therefore, the protection scope of the present patent should be subject to the appended claims.
Claims (10)
1. A method for simulating and calculating a mineral space-time erosion law is characterized by comprising the following steps:
constructing a unit cell model of the mineral according to the lattice parameters of the mineral, and carrying out geometric optimization on the unit cell model under optimized parameters to obtain an optimized unit cell model;
cutting crystal faces on the optimized crystal cell model, constructing a typical crystal face model, and constructing a supercell model according to the typical crystal face model;
constructing a solution system model according to the lattice parameters of the super-cell model and the components of the solution to be detected, obtaining a solution-mineral crystal face model according to the super-cell model and the solution system model, and performing dynamic calculation on the solution-mineral crystal face model to obtain final balance models under different time scales;
and performing energy calculation on the final balance model to obtain the concentration distribution of the metal ions dissolved out from each mineral in the final balance model under different time scales, and analyzing the corrosion rule of the metal ions dissolved out from each mineral through normalization processing.
2. The method for simulating computation of space-time erosion law of minerals according to claim 1, wherein said minerals comprise carbonate rocks; the solution to be tested comprises a carbonic acid solution.
3. The method for simulating the calculation of the space-time mineral erosion law according to claim 1, wherein the cell model is geometrically optimized under the optimal parameters to obtain an optimized cell model, and the optimal parameters are obtained by selecting optimal truncation energy and k-point value under the condition of PBE gradient correction that the exchange association functional is generalized gradient approximation by adopting a Castep module in Materials Studio software.
4. The method for simulating and calculating the mineral space-time erosion law according to claim 3, wherein the cell model is geometrically optimized under the optimal parameters, and the obtained optimized cell model has the minimum lattice parameter change and the minimum cell energy.
5. The method for simulating and calculating the mineral space-time erosion law according to claim 1, wherein the constructing of the typical crystal plane model specifically comprises: and according to the cut crystal face, arranging a vacuum layer in the c-axis direction in the coordinate system corresponding to the optimized crystal cell model, and constructing a corresponding typical crystal face model.
6. The method for simulating and calculating the mineral space-time erosion law according to claim 1, wherein the construction of the supercell model according to the typical crystal plane model specifically comprises the following steps: selecting optimization parameters, carrying out geometric optimization calculation on the typical crystal face model to obtain a relaxed crystal face, and constructing a Supercell model by using a Supercell function according to the relaxed crystal face.
7. The method for simulating and calculating the space-time mineral erosion law according to claim 1, wherein a solution system model is constructed according to the lattice parameters of the supercell model and the components of the solution to be measured, and the method specifically comprises the following steps: and constructing a blank box according to the lattice parameters of the supercell model, calculating the percentage of water molecules and each component in the solution to be detected according to the pH value of the solution to be detected and the concentration of each component in the solution, and constructing a solution system model under the percentage at the blank box through an Amorphous Cell module.
8. The method for simulating the calculation of the space-time mineral erosion law according to claim 1, wherein the solution-mineral crystal face model is subjected to dynamic calculation to obtain final equilibrium models at different time scales, and the method specifically comprises the following steps: the method comprises the steps of performing NPT (nonlinear numerical control) ensemble dynamic calculation on a solution-mineral crystal face model by using a Forcite module in Materials Studio software, setting pressure and temperature according to actual formation data, simulating corrosion reactions of minerals in specific solutions under actual formation conditions at different time scales, and obtaining a final balance model after the solutions and mineral crystal faces act at different time scales.
9. The method for simulating the calculation of the space-time mineral erosion law according to claim 1, wherein the energy calculation is performed on the final equilibrium model to obtain the concentration distribution of each mineral-dissolved metal ion in the final equilibrium model at different time scales, and the method specifically comprises the following steps: and (2) adopting a Forcite module in Materials Studio software to carry out energy calculation on the final equilibrium model under different time scales, and deriving the relative Concentration of each mineral dissolved metal ion in the z-axis direction of the final equilibrium model and a Concentration distribution map between the mineral dissolved metal ion and the mineral crystal plane distance through a Concentration profile function in the Forcite Analysis module.
10. The method for simulating and calculating the mineral space-time erosion law according to claim 9, wherein the erosion law of metal ions dissolved out of each mineral is analyzed through normalization processing, and the method specifically comprises the following steps: and (3) carrying out normalization processing on the relative concentration of each mineral dissolved metal ion to obtain the relationship between the normalized concentration and the time scale of each mineral dissolved metal ion and the distance from the mineral dissolved metal ion to the crystal face of the mineral, drawing a three-dimensional graph through matrix conversion, and analyzing the space-time distribution rule of each mineral dissolved metal ion in the corrosion process.
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| Publication number | Priority date | Publication date | Assignee | Title |
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| CN116312826A (en) * | 2023-05-22 | 2023-06-23 | 北京理工大学 | Calculation method for weak interaction between NTO crystal faces |
| CN116343931A (en) * | 2023-05-22 | 2023-06-27 | 北京理工大学 | Method for calculating bonding energy between crystal faces of NTO (non-thermal-mechanical) crystal |
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Cited By (4)
| Publication number | Priority date | Publication date | Assignee | Title |
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| CN116312826A (en) * | 2023-05-22 | 2023-06-23 | 北京理工大学 | Calculation method for weak interaction between NTO crystal faces |
| CN116343931A (en) * | 2023-05-22 | 2023-06-27 | 北京理工大学 | Method for calculating bonding energy between crystal faces of NTO (non-thermal-mechanical) crystal |
| CN116312826B (en) * | 2023-05-22 | 2023-08-04 | 北京理工大学 | Calculation method for weak interaction between NTO crystal faces |
| CN116343931B (en) * | 2023-05-22 | 2023-08-04 | 北京理工大学 | Method for calculating bonding energy between crystal faces of NTO (non-thermal-mechanical) crystal |
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