CN113504154B - Method, system, device and storage medium for determining hydrophilicity and hydrophobicity of metal sulfide ore - Google Patents

Abstract

The present application relates to a method, system, device and computer readable storage medium for determining the hydrophilicity and hydrophobicity of metal sulphide ores, the method comprising the steps of: constructing a unit cell model of the mineral according to the lattice parameters of the mineral, cutting crystal faces on the unit cell model, constructing a corresponding crystal face model according to the crystal faces, and constructing a supercell model according to the crystal face model; constructing a water molecular model according to the supercell model, obtaining a water-mineral crystal face model according to the supercell model and the water molecular model, and carrying out dynamic calculation on the water-mineral crystal face model to obtain a final balance model; and performing energy calculation on the supercell model, the water molecular model and the final balance model to obtain corresponding energy, acquiring adsorption energy of the reaction of the crystal face of the mineral and water molecules on a unit area according to the corresponding energy, and determining the hydrophilicity and hydrophobicity of the mineral according to the adsorption energy. The method provided by the application can truly embody the actual action between water and minerals, thereby accurately determining the hydrophilicity and hydrophobicity of the minerals.

Description

Methods, systems, devices and storage media for determining the hydrophilicity and hydrophobicity of metal sulfide ores

Technical field

The present invention relates to the technical field of metal sulfide ores, and in particular to a method, system, device and computer-readable storage medium for determining the hydrophilicity and hydrophobicity of metal sulfide ores.

Background technique

Metal sulfide ores are an important type of metal minerals. Copper, lead, zinc, nickel, molybdenum and other metals mostly exist in the form of sulfide ores. For example, 70% of the world's copper resources are found in chalcopyrite, and 86% of them are found in chalcopyrite. Nickel resources occur in nickel sulfide ores, and 99% of the metallic molybdenum is produced from molybdenum ore. Since metal sulfide ores are often associated with impurity minerals such as pyrite, quartz, and feldspar, flotation methods are usually required to selectively enrich the target minerals. The flotation operation uses the flotability difference between minerals for selective separation. Therefore, mineral hydrophobicity becomes critical.

In order to better explore the hydrophilicity and hydrophobicity of minerals and the interaction mechanism between water and mineral surfaces, some researchers used density functional theory to study the interaction between a single water molecule and a layer of water molecules and the mineral surface. However, density functional theory can only calculate the reaction of a smaller model containing hundreds of atoms, and cannot truly reflect the actual interaction between a large number of water molecules and minerals, making it impossible to accurately determine the hydrophilicity and hydrophobicity of minerals.

Contents of the invention

In view of this, it is necessary to provide a method, system, device and computer-readable storage medium for determining the hydrophilicity and hydrophobicity of metal sulfide minerals, so as to solve the problem in the existing technology of being unable to accurately determine the hydrophilicity and hydrophobicity of minerals.

The invention provides a method for determining the hydrophilicity and hydrophobicity of metal sulfide ores, which includes the following steps:

Construct a unit cell model of the mineral according to the lattice parameters of the mineral, cut crystal faces on the unit cell model, construct a corresponding crystal face model based on the crystal face, and build a supercell model based on the crystal face model;

Construct a water molecule model based on the supercell model, obtain the water-mineral crystal plane model based on the supercell model and the water molecule model, perform dynamic calculations on the water-mineral crystal plane model, and obtain the final equilibrium model;

Perform energy calculations on the supercell model, water molecule model and final equilibrium model to obtain the energy of the supercell model, water molecule model and final equilibrium model. According to the energy acquisition of the supercell model, water molecule model and final equilibrium model The adsorption energy of the mineral crystal face reacting with water molecules per unit area. The hydrophobicity of the mineral is determined based on the adsorption energy.

Further, cutting crystal planes on the unit cell model specifically includes: selecting the optimal cutoff energy and k-point value to optimize the unit cell model under the PW91 gradient correction condition where the exchange correlation functional is a generalized gradient approximation. , obtain the optimized unit cell model, and cut crystal faces on the optimized unit cell model.

Further, constructing a corresponding crystal plane model according to the crystal plane specifically includes: according to the crystal plane, setting a vacuum layer of a certain value in the c-axis direction in the coordinate system corresponding to the unit cell model, and constructing a corresponding crystal plane model.

Further, constructing a supercell model based on the crystal face model specifically includes: selecting the optimal cutoff energy and k-point value to perform geometric optimization of the crystal faces in the crystal face model to obtain relaxed crystal faces. The crystal planes construct a supercell model.

Further, dynamic calculations are performed on the water-mineral crystal face model to obtain the final equilibrium model, which specifically includes: The water-mineral crystal face model performs dynamic calculations on the NVE system and NVT system to simulate the interaction between water and mineral crystal faces. function to obtain the final equilibrium model after the interaction between water molecules and mineral crystal faces.

Further, based on the energy of the supercell model, water molecule model and final equilibrium model, the adsorption energy of the reaction between the mineral crystal face and water molecules per unit area is obtained, specifically including:

According to the energy and adsorption energy calculation formula of the supercell model, water molecule model, and final equilibrium model, the adsorption energy of the reaction between the mineral crystal face and water molecules per unit area is obtained. The adsorption energy calculation formula is E _adsorption = (E _equilibrium -E _{crystal face} -E _{water molecule} )/S, where E _adsorption is the adsorption energy of the reaction between mineral crystal face and water molecules per unit area, E _balance is the energy of the final equilibrium model, and E _{crystal face} is the energy of the supercell model , E _{water molecule} is the energy of the water molecule model, and S is the area of the supercell model.

Further, the hydrophobicity of the mineral is determined based on the adsorption energy, which specifically includes: if the adsorption energy is a positive value, the greater the positive value, the stronger the hydrophobicity of the mineral crystal surface; if the adsorption energy is a negative value, the greater the negative value, the stronger the hydrophobicity of the mineral crystal surface. The surface is more hydrophilic.

The invention also provides a system for determining the hydrophilicity and hydrophobicity of metal sulfide ores, including a supercell model building module, a water molecule and equilibrium model building module and a hydrophilicity and hydrophobicity determination module;

The supercell model building module is used to construct a unit cell model of the mineral based on the lattice parameters of the mineral, cut crystal faces on the unit cell model, and construct a corresponding crystal face model based on the crystal face. Surface model to construct supercell model;

The water molecule and equilibrium model building module is used to construct a water molecule model based on the supercell model, obtain the water-mineral crystal face model based on the supercell model and the water molecule model, perform kinetic calculations on the water-mineral crystal face model, and obtain final equilibrium model;

The hydrophilicity and hydrophobicity determination module is used to perform energy calculations on the supercell model, water molecule model and final equilibrium model to obtain the corresponding energy, and obtain the adsorption of the reaction between the mineral crystal face and the water molecules per unit area based on the corresponding energy. can determine the hydrophilicity and hydrophobicity of minerals based on the adsorption energy.

The present invention also provides a device for determining the hydrophilicity and hydrophobicity of metal sulfide ores, including a processor and a memory. A computer program is stored on the memory. When the computer program is executed by the processor, any of the above technical solutions can be realized. The method for determining the hydrophilicity and hydrophobicity of metal sulfide ores.

The present invention also provides a computer-readable storage medium on which a computer program is stored. When the computer program is executed by a processor, the method for determining the hydrophilicity and hydrophobicity of a metal sulfide ore as described in any of the above technical solutions is implemented.

Compared with the existing technology, the beneficial effects of the present invention include: constructing a unit cell model of the mineral according to the lattice parameters of the mineral, cutting crystal faces on the unit cell model, and constructing a corresponding crystal face model based on the crystal faces. , construct a supercell model based on the crystal face model; construct a water molecule model based on the supercell model, obtain a water-mineral crystal face model based on the supercell model and the water molecule model, perform kinetic calculations on the water-mineral crystal face model, and obtain Final equilibrium model; perform energy calculations on the supercell model, water molecule model and final equilibrium model to obtain the corresponding energy. According to the corresponding energy, the adsorption energy of the reaction between the mineral crystal face and the water molecules per unit area is obtained. According to the Adsorption can determine the hydrophilicity and hydrophobicity of minerals; it can truly reflect the actual interaction between water and minerals, thereby accurately determining the hydrophilicity and hydrophobicity of minerals.

Description of drawings

Figure 1 is a schematic flow chart of an embodiment of a method for determining the hydrophilicity and hydrophobicity of metal sulfide ores provided by the present invention;

Figure 2 is a structural block diagram of an embodiment of a system for determining the hydrophilicity and hydrophobicity of metal sulfide ores provided by the present invention.

Detailed ways

The preferred embodiments of the present invention will be described in detail below with reference to the accompanying drawings. The drawings constitute a part of this application and are used together with the embodiments of the present invention to illustrate the principles of the present invention, but are not intended to limit the scope of the present invention.

The present invention provides a method for determining the hydrophilicity and hydrophobicity of metal sulfide ores. The flow diagram of one embodiment is shown in Figure 1. In this embodiment, the method for determining the hydrophilicity and hydrophobicity of metal sulfide ores includes the following steps:

S1. Construct a unit cell model of the mineral according to the lattice parameters of the mineral, cut crystal faces on the unit cell model, construct a corresponding crystal face model based on the crystal face, and build a supercell model based on the crystal face model;

S2. Construct a water molecule model based on the supercell model, obtain the water-mineral crystal plane model based on the supercell model and the water molecule model, perform dynamic calculations on the water-mineral crystal plane model, and obtain the final equilibrium model;

S3. Perform energy calculation on the supercell model, water molecule model and final equilibrium model to obtain the energy of the supercell model, water molecule model and final equilibrium model. According to the energy of the supercell model, water molecule model and final equilibrium model The energy obtains the adsorption energy of the reaction between the mineral crystal face and water molecules per unit area, and determines the hydrophilicity and hydrophobicity of the mineral based on the adsorption energy.

Preferably, cutting crystal planes on the unit cell model specifically includes: selecting the optimal cutoff energy and k-point value to optimize the unit cell model under the PW91 gradient correction condition where the exchange correlation functional is a generalized gradient approximation. , obtain the optimized unit cell model, and cut crystal faces on the optimized unit cell model.

In a specific embodiment, based on the lattice parameters of the target mineral (metal sulfide ore), a unit cell model of the target mineral is constructed in MaterialsStudio software, and the Castep module is used to calculate the PW91 gradient of the generalized gradient approximation (GGA) in the exchange correlation functional Under the correction conditions, the optimal cutoff energy, k-point value and other parameters are selected to perform geometric optimization of the unit cell, and the optimized unit cell model is obtained. The optimal parameter selection is determined based on the changes in lattice parameters of the optimized unit cell model and the size of the unit cell energy. The parameters with the smallest change in lattice parameters and the lowest unit cell energy are the optimal parameters.

Preferably, constructing a corresponding crystal plane model based on the crystal plane specifically includes: constructing a corresponding crystal plane model based on the crystal plane and setting a vacuum layer of a certain value in the c-axis direction of the coordinate system corresponding to the unit cell model. .

In a specific embodiment, a crystal plane is cut out on the optimized unit cell model and set in the c direction. vacuum layer, construct the corresponding crystal face model; perform geometric optimization of the crystal face under the selected optimal parameters to obtain the relaxed crystal face, and then build a sufficiently large supercell model based on the relaxed crystal face. The a and b values in the lattice parameters of the supercell model are not less than/>

In another specific embodiment, the Amorphous Cell module is used to construct a water molecule model containing 8,000 water molecules, and it is ensured that the a and b values of the water molecule model are the same as the a and b values of the supercell model respectively.

Preferably, the supercell model is constructed according to the crystal plane model, which specifically includes: selecting the optimal cutoff energy and k-point value to perform geometric optimization of the crystal faces in the crystal plane model to obtain the relaxed crystal faces. The crystal planes construct a supercell model.

Preferably, dynamic calculations are performed on the water-mineral crystal face model to obtain the final equilibrium model, which specifically includes: the water-mineral crystal face model performs dynamic calculations on the NVE system and NVT system, and simulates the interaction between water and mineral crystal faces. function to obtain the final equilibrium model after the interaction between water molecules and mineral crystal faces.

In a specific embodiment, the Build layers module is used to combine the supercell model and the water molecule model to obtain the water-mineral crystal face model. Then, the dynamics calculation of the NVE system at 100ps is first performed under the Forcite module, and then the NVE system is performed. The calculated water-mineral crystal plane model performs the dynamics calculation of the NVT system at 500ps; during the dynamics calculation process, water molecules will move due to the properties of the mineral crystal plane and the set parameters, so that water and mineral crystals can be simulated. The interaction between the faces; after performing the kinetic calculation, the final equilibrium model after the interaction between water molecules and mineral crystal faces can be obtained.

During the specific implementation, in the dynamics calculation of the NVE and NVT systems, the temperature is set to 298K, the pressure is 1atm, the step size is 1fs, the force field is Universal (universal), and the electrostatic energy and van der Waals forces are calculated using the Ewald summation method and Atomic summation method, the cutoff distance is set to The force field defines each atomic state.

Preferably, the adsorption energy of the reaction between the mineral crystal face and water molecules per unit area is obtained based on the energy of the supercell model, water molecule model and final equilibrium model, specifically including:

According to the energy and adsorption energy calculation formula of the supercell model, water molecule model, and final equilibrium model, the adsorption energy of the reaction between the mineral crystal face and water molecules per unit area is obtained. The adsorption energy calculation formula is E _adsorption = (E _equilibrium -E _{crystal face} -E _{water molecule} )/S, where E _adsorption is the adsorption energy of the reaction between mineral crystal face and water molecules per unit area, E _balance is the energy of the final equilibrium model, and E _{crystal face} is the energy of the supercell model , E _{water molecule} is the energy of the water molecule model, and S is the area of the supercell model.

In a specific embodiment, the crystal plane supercell model, the water molecule model and the final equilibrium model perform energy calculations to obtain the energy of each model; then the adsorption energy of the reaction between the mineral crystal face and water molecules per unit area is calculated through the adsorption energy calculation formula. , the calculation formula of adsorption energy is:

E _adsorption =(E _equilibrium -E _{crystal plane} - _{E water molecule} )/S

Among them, E _adsorption is expressed as the adsorption energy of the reaction between mineral crystal face and water molecules per unit area, E _balance is the energy of the final equilibrium model, E _{crystal face} is the energy of the supercell model after relaxation, and E _{water molecule} is the water molecule model. energy, S is the area of the corresponding crystal plane supercell model.

Preferably, the hydrophobicity of the mineral is determined based on the adsorption energy, which specifically includes: if the adsorption energy is a positive value, the greater the positive value, the stronger the hydrophobicity of the mineral crystal surface; if the adsorption energy is a negative value, the greater the negative value, the stronger the hydrophobicity of the mineral crystal surface. The surface is more hydrophilic.

It should be noted that the hydrophobicity of the mineral crystal face can be judged based on adsorption. If E _adsorption is a positive value, it means that water cannot spontaneously react with the crystal face, that is, the crystal face is a hydrophobic crystal face, and the greater the positive value, the greater the positive value. The stronger the hydrophobicity of the crystal face; if E _adsorption is a negative value, it means that water can spontaneously react with the crystal face, that is, the crystal face is a hydrophilic crystal face, and the greater the negative value, the more hydrophilic the crystal face is. The stronger the sex.

In a specific embodiment, taking chalcopyrite as an example, a chalcopyrite unit cell model is constructed in Materials Studio software based on the lattice parameters of chalcopyrite, and the Castep module is used to select the generalized gradient approximation (GGA) in the exchange correlation functional. With the PW91 gradient correction, the cutoff energy was selected to be 351eV, and the k-point value was 3×3×3. The geometry of the chalcopyrite unit cell was optimized to obtain the optimized unit cell model.

The (112)-S and (112)-M planes of chalcopyrite were cut out on the optimized unit cell model (the S plane represents the exposed S atom plane, and the M plane represents the exposed metal atom plane). In c set in direction vacuum layer to construct the corresponding crystal plane model. The crystal plane model was geometrically optimized under the selected optimal parameters to obtain the relaxed (112)-S and (112)-M planes, and then respectively constructed based on the relaxed crystal planes/> 10×10×1 supercell model. Use the Amorphous Cell module to build a model containing 8,000 water molecules, and ensure that the water molecule model />

Use the Build layers module to combine the supercell model and the water molecule model to obtain the water-chalcopyrite (112)-S and (112)-M surface models respectively, and then perform a 100ps dynamic calculation of the NVE system under the Forcite module. ; In the calculation of the NVE system, the temperature is set to 298K, the pressure is 1atm, the step size is 1fs, the force field is Universal, the electrostatic energy and van der Waals force are calculated using the Ewald summation method and the atomic summation method respectively, and the cutoff distance is set to

The final equilibrium model can be obtained by performing a 500ps NVT system dynamics calculation on the water-chalcopyrite (112)-S and (112)-M surface models that have been calculated by the NVE system. In the calculation of the NVT system, the parameter settings are consistent with the above. Calculate the adsorption energy of the reaction between water molecules per unit area and the (112)-S and (112)-M surfaces of chalcopyrite. The adsorption energy calculation formula is:

E _adsorption =(E _equilibrium -E _{crystal plane} - _{E water molecule} )/S

Among them, E _adsorption is the adsorption energy of the reaction between water molecules and chalcopyrite (112)-S and (112)-M planes per unit area, E _model is the energy of the final equilibrium model obtained, and E _{crystal plane} is the obtained after relaxation The energy of the supercell model, E _{water molecule} is the energy of the obtained water molecule model, and S is the area of the chalcopyrite (112)-S and (112)-M surface supercell models.

The calculated adsorption energy of water molecules on the (112)-M surface of chalcopyrite is -182.28kJ·mol ^-1 ·nm ^-2 , and the adsorption energy of water molecules on the (112)-S surface of chalcopyrite is 345.32kJ·mol ^-1 ·nm ^-2 . It shows that the (112)-M face of chalcopyrite is a hydrophilic crystal face, and the (112)-S face is a hydrophobic crystal face.

In another specific embodiment, taking molybdenite as an example, a molybdenite unit cell model is constructed in MaterialsStudio software based on the lattice parameters of molybdenite, and the Castep module is used to select the generalized gradient approximation (GGA) in the exchange correlation functional. With the PW91 gradient correction, the cutoff energy is 430eV, and the k-point value is 8×8×2, the unit cell is geometrically optimized to obtain the optimized molybdenite unit cell model.

Cut out the (001) plane on the optimized molybdenite unit cell model and set it in the c direction vacuum layer to construct the corresponding crystal plane model. The (001) plane is geometrically optimized under the selected optimal parameters to obtain the relaxed (001) plane, and then the relaxed (001) plane is constructed based on the relaxed crystal plane/> The 21×21×1 supercell model.

Use the Amorphous Cell module to build a model containing 8,000 water molecules, and ensure that the water molecule model Use the Build layers module to combine the supercell model and the water molecule model to obtain the water-molybdenite (001) surface model, and then perform a 100ps dynamic calculation of the NVE system under the Forcite module. In the calculation of the NVE system, the temperature is set to 298K, the pressure is 1atm, the step size is 1fs, the force field is Universal, the electrostatic energy and van der Waals force are calculated using the Ewald summation method and the atomic summation method respectively, and the cutoff distance is set to/>

The final equilibrium model can be obtained by performing a 500ps NVT system dynamics calculation on the water-molybdenite (001) surface system that has been calculated by the NVE system. In the calculation of the NVT system, the parameter settings are consistent with the above.

Calculate the adsorption energy of the reaction between water molecules and molybdenite (001) surface per unit area. The adsorption energy calculation formula is:

E _adsorption =(E _equilibrium -E _{crystal plane} - _{E water molecule} )/S

Among them, E _adsorption is the adsorption energy of the reaction between water molecules and molybdenite (001) plane per unit area, E _system is the energy of the final equilibrium model, E _{crystal plane} is the energy of the supercell model after relaxation, and E _{water molecules} are The energy of the water molecule model, S is the area of the molybdenite (001) surface supercell model.

The calculated adsorption energy of water molecules on the molybdenite (001) face is 1090.93kJ·mol ^-1 ·nm ^-2 , indicating that the molybdenite (001) face is a hydrophobic crystal face.

The embodiment of the present invention provides a system for determining the hydrophilicity and hydrophobicity of metal sulfide ores, with a structural block diagram as shown in Figure 2. The system for determining the hydrophilicity and hydrophobicity of metal sulfide ores includes a supercell model building module 1, water molecules and an equilibrium model. Building module 2 and hydrophobicity determination module 3;

The supercell model building module 1 is used to construct a unit cell model of the mineral based on the lattice parameters of the mineral, cut crystal faces on the unit cell model, and construct a corresponding crystal face model based on the crystal faces. Crystal plane model constructs supercell model;

The water molecule and equilibrium model building module 2 is used to construct a water molecule model based on the supercell model, obtain the water-mineral crystal face model based on the supercell model and the water molecule model, and perform kinetic calculations on the water-mineral crystal face model. Obtain the final equilibrium model;

The hydrophilicity and hydrophobicity determination module 3 is used to perform energy calculations on the supercell model, water molecule model and final equilibrium model to obtain the corresponding energy. According to the corresponding energy, the reaction between the mineral crystal face and the water molecules on the unit area is obtained. Adsorption energy, according to which the hydrophilicity and hydrophobicity of minerals are determined.

Embodiments of the present invention provide a device for determining the hydrophilicity and hydrophobicity of metal sulfide ores, including a processor and a memory. A computer program is stored on the memory. When the computer program is executed by the processor, any of the above implementations are implemented. The method for determining the hydrophilicity and hydrophobicity of metal sulfide ores is described in the example.

Embodiments of the present invention provide a computer-readable storage medium on which a computer program is stored. When the computer program is executed by a processor, the method for determining the hydrophilicity and hydrophobicity of a metal sulfide ore as described in any of the above embodiments is implemented. .

The invention discloses a method, system, device and computer-readable storage medium for determining the hydrophilicity and hydrophobicity of metal sulfide ores. By constructing a unit cell model of the mineral according to the lattice parameters of the mineral, and cutting crystal faces on the unit cell model, A corresponding crystal face model is constructed based on the crystal face, and a supercell model is constructed based on the crystal face model; a water molecule model is constructed based on the supercell model, and a water-mineral crystal face model is obtained based on the supercell model and the water molecule model. - Perform kinetic calculations on the mineral crystal face model to obtain the final equilibrium model; perform energy calculations on the supercell model, water molecule model and final equilibrium model to obtain the corresponding energy, and obtain the mineral crystal face and unit area ratios based on the corresponding energy. The adsorption energy of the reaction of water molecules can determine the hydrophilicity and hydrophobicity of minerals based on the adsorption energy; it can truly reflect the actual interaction between water and minerals, thereby accurately determining the hydrophilicity and hydrophobicity of minerals.

The technical solution of the present invention is simple to operate and easy to implement, embodies the interaction between water molecules and mineral surfaces under a larger-scale model, and can better embody the actual interaction between water and minerals.

The above are only preferred specific embodiments of the present invention, but the protection scope of the present invention is not limited thereto. Any person familiar with the technical field can easily think of changes or modifications within the technical scope disclosed in the present invention. All substitutions are within the scope of the present invention.

Claims (10)

1. A method for determining the hydrophilicity and hydrophobicity of metal sulfide ores, characterized in that it includes the following steps: Construct a unit cell model of the mineral according to the lattice parameters of the mineral, cut crystal faces on the unit cell model, construct a corresponding crystal face model based on the crystal face, and build a supercell model based on the crystal face model; Construct a water molecule model based on the supercell model, obtain the water-mineral crystal plane model based on the supercell model and the water molecule model, perform dynamic calculations on the water-mineral crystal plane model, and obtain the final equilibrium model; Perform energy calculations on the supercell model, water molecule model and final equilibrium model to obtain the energy of the supercell model, water molecule model and final equilibrium model. According to the energy acquisition of the supercell model, water molecule model and final equilibrium model The adsorption energy of the mineral crystal face reacting with water molecules per unit area. The hydrophobicity of the mineral is determined based on the adsorption energy. 2. A method for determining the hydrophilicity and hydrophobicity of metal sulfide ores according to claim 1, characterized in that cutting crystal faces on the unit cell model specifically includes: PW91 gradient correction in which the exchange correlation functional is a generalized gradient approximation. Under the conditions, the optimal cutoff energy and k-point value are selected to optimize the unit cell model to obtain an optimized unit cell model, and crystal planes are cut on the optimized unit cell model. 3. A method for determining the hydrophilicity and hydrophobicity of metal sulfide ores according to claim 1, characterized in that constructing a corresponding crystal face model according to the crystal face, specifically including: according to the crystal face, and in the unit cell model A vacuum layer of a certain value is set in the c-axis direction of the corresponding coordinate system, and the corresponding crystal plane model is constructed. 4. A method for determining the hydrophilicity and hydrophobicity of metal sulfide ores according to claim 1, characterized in that constructing a supercell model according to the crystal plane model specifically includes: selecting the optimal cutoff energy, k-point value pair In the crystal face model, the crystal faces are geometrically optimized to obtain the relaxed crystal faces, and the supercell model is constructed based on the relaxed crystal faces. 5. A method for determining the hydrophilicity and hydrophobicity of metal sulfide ores according to claim 1, characterized in that kinetic calculations are performed on the water-mineral crystal face model to obtain the final equilibrium model, specifically including: water-mineral crystal face model Carry out kinetic calculations of the NVE system and NVT system, simulate the interaction between water and mineral crystal faces, and obtain the final equilibrium model after the interaction between water molecules and mineral crystal faces. 6. A method for determining the hydrophilicity and hydrophobicity of metal sulfide ores according to claim 1, characterized in that, according to the energy of the supercell model, the water molecule model and the final equilibrium model, the mineral crystal face and water molecules on the unit area are obtained. The adsorption energy for the reaction, specifically including: According to the energy and adsorption energy calculation formula of the supercell model, water molecule model, and final equilibrium model, the adsorption energy of the reaction between the mineral crystal face and water molecules per unit area is obtained. The adsorption energy calculation formula is E _adsorption = (E _equilibrium -E _{crystal face} -E _{water molecule} )/S, where E _adsorption is the adsorption energy of the reaction between mineral crystal face and water molecules per unit area, E _balance is the energy of the final equilibrium model, and E _{crystal face} is the energy of the supercell model , E _{water molecule} is the energy of the water molecule model, and S is the area of the supercell model. 7. A method for determining the hydrophilicity and hydrophobicity of metal sulfide minerals according to claim 1, characterized in that determining the hydrophilicity and hydrophobicity of the mineral according to the adsorption energy specifically includes: if the adsorption energy is a positive value, the greater the positive value of the mineral. The stronger the hydrophobicity of the crystal face, if the adsorption energy has a negative value, the greater the negative value, the stronger the hydrophilicity of the mineral crystal face. 8. A system for determining the hydrophilicity and hydrophobicity of metal sulfide ores, characterized by including a supercell model building module, a water molecule and equilibrium model building module and a hydrophilicity and hydrophobicity determination module; The supercell model building module is used to construct a unit cell model of the mineral based on the lattice parameters of the mineral, cut crystal faces on the unit cell model, and construct a corresponding crystal face model based on the crystal face. Surface model to construct supercell model; The water molecule and equilibrium model building module is used to construct a water molecule model based on the supercell model, obtain the water-mineral crystal face model based on the supercell model and the water molecule model, perform kinetic calculations on the water-mineral crystal face model, and obtain final equilibrium model; The hydrophilicity and hydrophobicity determination module is used to perform energy calculations on the supercell model, water molecule model and final equilibrium model, and obtain the energy of the supercell model, water molecule model and final equilibrium model. According to the supercell model, water molecule model and final equilibrium model, The energy of the molecular model and the final equilibrium model obtains the adsorption energy of the reaction between the mineral crystal face and water molecules per unit area, and the hydrophobicity of the mineral is determined based on the adsorption energy. 9. A device for determining the hydrophilicity and hydrophobicity of metal sulfide ores, characterized in that it includes a processor and a memory, and a computer program is stored on the memory. When the computer program is executed by the processor, the implementation of claim 1- A method for determining the hydrophilicity and hydrophobicity of metal sulfide ores as described in any one of 7. 10. A computer-readable storage medium with a computer program stored thereon, characterized in that when the computer program is executed by a processor, the method of determining metal sulfide ores as described in any one of claims 1-7 is realized. hydrophilic method.