CN113504154A - Method, system, device and storage medium for determining hydrophilicity and hydrophobicity of metal sulfide ore - Google Patents
Method, system, device and storage medium for determining hydrophilicity and hydrophobicity of metal sulfide ore Download PDFInfo
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- 238000000034 method Methods 0.000 title claims abstract description 40
- 229910052976 metal sulfide Inorganic materials 0.000 title claims abstract description 35
- 239000013078 crystal Substances 0.000 claims abstract description 162
- 229910052500 inorganic mineral Inorganic materials 0.000 claims abstract description 114
- 239000011707 mineral Substances 0.000 claims abstract description 114
- XLYOFNOQVPJJNP-UHFFFAOYSA-N water Substances O XLYOFNOQVPJJNP-UHFFFAOYSA-N 0.000 claims abstract description 83
- 238000001179 sorption measurement Methods 0.000 claims abstract description 69
- 238000004364 calculation method Methods 0.000 claims abstract description 51
- 238000006243 chemical reaction Methods 0.000 claims abstract description 25
- 210000002858 crystal cell Anatomy 0.000 claims abstract description 15
- 210000004027 cell Anatomy 0.000 claims description 36
- 238000004590 computer program Methods 0.000 claims description 11
- 230000002209 hydrophobic effect Effects 0.000 claims description 6
- 238000005457 optimization Methods 0.000 claims description 5
- 230000003993 interaction Effects 0.000 claims description 4
- 230000009471 action Effects 0.000 abstract description 8
- DVRDHUBQLOKMHZ-UHFFFAOYSA-N chalcopyrite Chemical compound [S-2].[S-2].[Fe+2].[Cu+2] DVRDHUBQLOKMHZ-UHFFFAOYSA-N 0.000 description 14
- 229910052951 chalcopyrite Inorganic materials 0.000 description 14
- CWQXQMHSOZUFJS-UHFFFAOYSA-N molybdenum disulfide Chemical compound S=[Mo]=S CWQXQMHSOZUFJS-UHFFFAOYSA-N 0.000 description 13
- 229910052961 molybdenite Inorganic materials 0.000 description 12
- PXHVJJICTQNCMI-UHFFFAOYSA-N Nickel Chemical compound [Ni] PXHVJJICTQNCMI-UHFFFAOYSA-N 0.000 description 4
- 229910052751 metal Inorganic materials 0.000 description 4
- 239000002184 metal Substances 0.000 description 4
- 238000005411 Van der Waals force Methods 0.000 description 3
- 239000000463 material Substances 0.000 description 3
- RYGMFSIKBFXOCR-UHFFFAOYSA-N Copper Chemical compound [Cu] RYGMFSIKBFXOCR-UHFFFAOYSA-N 0.000 description 2
- 238000003775 Density Functional Theory Methods 0.000 description 2
- ZOKXTWBITQBERF-UHFFFAOYSA-N Molybdenum Chemical compound [Mo] ZOKXTWBITQBERF-UHFFFAOYSA-N 0.000 description 2
- 125000004429 atom Chemical group 0.000 description 2
- 230000008859 change Effects 0.000 description 2
- 229910052802 copper Inorganic materials 0.000 description 2
- 239000010949 copper Substances 0.000 description 2
- 238000010586 diagram Methods 0.000 description 2
- 238000005188 flotation Methods 0.000 description 2
- 229910052750 molybdenum Inorganic materials 0.000 description 2
- 239000011733 molybdenum Substances 0.000 description 2
- 229910052759 nickel Inorganic materials 0.000 description 2
- UCKMPCXJQFINFW-UHFFFAOYSA-N Sulphide Chemical compound [S-2] UCKMPCXJQFINFW-UHFFFAOYSA-N 0.000 description 1
- HCHKCACWOHOZIP-UHFFFAOYSA-N Zinc Chemical compound [Zn] HCHKCACWOHOZIP-UHFFFAOYSA-N 0.000 description 1
- 230000009286 beneficial effect Effects 0.000 description 1
- 239000010433 feldspar Substances 0.000 description 1
- 239000012535 impurity Substances 0.000 description 1
- 239000011133 lead Substances 0.000 description 1
- 230000007246 mechanism Effects 0.000 description 1
- 150000002739 metals Chemical class 0.000 description 1
- 230000008569 process Effects 0.000 description 1
- 229910052683 pyrite Inorganic materials 0.000 description 1
- 239000011028 pyrite Substances 0.000 description 1
- NIFIFKQPDTWWGU-UHFFFAOYSA-N pyrite Chemical compound [Fe+2].[S-][S-] NIFIFKQPDTWWGU-UHFFFAOYSA-N 0.000 description 1
- 239000010453 quartz Substances 0.000 description 1
- 238000000926 separation method Methods 0.000 description 1
- VYPSYNLAJGMNEJ-UHFFFAOYSA-N silicon dioxide Inorganic materials O=[Si]=O VYPSYNLAJGMNEJ-UHFFFAOYSA-N 0.000 description 1
- 238000006467 substitution reaction Methods 0.000 description 1
- WWNBZGLDODTKEM-UHFFFAOYSA-N sulfanylidenenickel Chemical compound [Ni]=S WWNBZGLDODTKEM-UHFFFAOYSA-N 0.000 description 1
- 125000004434 sulfur atom Chemical group 0.000 description 1
- 229910052725 zinc Inorganic materials 0.000 description 1
- 239000011701 zinc Substances 0.000 description 1
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- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N13/00—Investigating surface or boundary effects, e.g. wetting power; Investigating diffusion effects; Analysing materials by determining surface, boundary, or diffusion effects
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Abstract
The invention relates to a method, a system, a device and a computer readable storage medium for determining the hydrophilicity and the hydrophobicity of metal sulfide ores, wherein the method comprises the following steps: constructing a crystal cell model of the mineral according to the crystal lattice parameters of the mineral, cutting crystal faces on the crystal 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 moisture sub-model according to the supercell model, obtaining a water-mineral crystal face model according to the supercell model and the moisture sub-model, and performing dynamic calculation on the water-mineral crystal face model to obtain a final balance model; and performing energy calculation on the supercell model, the moisture molecular model and the final balance model to obtain corresponding energy, acquiring adsorption energy of the reaction of mineral crystal faces and water molecules in 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 invention can truly embody the actual action between water and minerals, thereby accurately determining the hydrophilicity and hydrophobicity of the minerals.
Description
Technical Field
The invention relates to the technical field of metal sulfide ores, in particular to a method, a system, a device and a computer readable storage medium for determining hydrophilicity and hydrophobicity of metal sulfide ores.
Background
The metal sulfide ore is an important metal occurrence mineral, and metals such as copper, lead, zinc, nickel, molybdenum and the like mostly exist in the form of sulfide ore, for example, 70% of copper resources occur in chalcopyrite, 86% of nickel resources occur in nickel sulfide ore, and 99% of metal molybdenum is produced from molybdenite and the like in the world. Since metal sulfide ore is often associated with impurity minerals such as pyrite, quartz, feldspar, etc., a flotation method is usually adopted to selectively enrich the target minerals. Flotation is the selective separation of minerals by using the difference in floatability between minerals. Therefore, mineral hydrophilicity and hydrophobicity become critical.
In order to better explore the hydrophilicity and hydrophobicity of the mineral and the action mechanism of water and the mineral surface, researchers study the action of a single water molecule, a layer of water molecules and the mineral surface through a density functional theory. However, the density functional theory can only calculate the reaction of a small model containing hundreds of atoms, and cannot truly reflect the actual action between a large number of water molecules and minerals, so that the hydrophilicity and hydrophobicity of the minerals cannot be accurately determined.
Disclosure of Invention
In view of the above, there is a need to provide a method, a system, a device and a computer readable storage medium for determining the hydrophilicity and hydrophobicity of a metal sulfide ore, so as to solve the problem in the prior art that the hydrophilicity and hydrophobicity of a mineral cannot be accurately determined.
The invention provides a method for determining hydrophilicity and hydrophobicity of metal sulfide ores, which comprises the following steps:
constructing a unit cell model of the mineral according to the crystal 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 super-cell model according to the crystal face model;
constructing a moisture sub-model according to the supercell model, obtaining a water-mineral crystal face model according to the supercell model and the moisture sub-model, and performing dynamic calculation on the water-mineral crystal face model to obtain a final balance model;
and performing energy calculation on the supercell model, the moisture submodel and the final balance model to obtain the energy of the supercell model, the moisture submodel and the final balance model, acquiring the adsorption energy of the reaction of the crystal face of the mineral and water molecules in unit area according to the energy of the supercell model, the moisture submodel and the final balance model, and determining the hydrophilicity and hydrophobicity of the mineral according to the adsorption energy.
Further, cutting out crystal faces on the unit cell model specifically comprises: and selecting the optimal truncation energy and k point value to optimize the cell model under the PW91 gradient correction condition that the exchange correlation functional is approximate to the generalized gradient, obtaining the optimized cell model, and cutting a crystal face on the optimized cell model.
Further, constructing a corresponding crystal plane model according to the crystal plane specifically includes: and according to the crystal face, arranging a vacuum layer with a certain numerical value in the c-axis direction in the coordinate system corresponding to the crystal cell model, and constructing a corresponding crystal face model.
Further, constructing a supercell model according to the crystal face model specifically comprises: and (3) selecting the optimal truncation energy and k point value to carry out geometric optimization on the crystal face in the crystal face model to obtain a relaxed crystal face, and constructing the supercell model according to the relaxed crystal face.
Further, performing dynamic calculation on the water-mineral crystal face model to obtain a final equilibrium model, which specifically comprises the following steps: and the water-mineral crystal face model performs dynamic calculation of an NVE system and an NVT system, and simulates the interaction between water and a mineral crystal face to obtain a final balance model after the water molecules and the mineral crystal face react.
Further, acquiring the adsorption energy of the reaction between the mineral crystal faces and water molecules in unit area according to the energy of the supercell model, the water molecular model and the final equilibrium model, specifically comprising:
acquiring the adsorption energy of the reaction of the mineral crystal face and the water molecule in unit area according to the energy and adsorption energy calculation formulas of the supercell model, the moisture molecular model and the final equilibrium model, wherein the adsorption energy calculation formula is EAdsorption＝(EBalancing-ECrystal face-EWater molecule) S, wherein EAdsorptionIs the adsorption energy of the reaction of mineral crystal faces on a unit area with water molecules, EBalancingTo finally balance the energy of the model, ECrystal faceEnergy of the supercell model, EWater moleculeIs the energy of the moisture molecular model and S is the area of the supercell model.
Further, the method for determining the hydrophilicity and hydrophobicity of the mineral according to the adsorption energy specifically comprises the following steps: if the adsorption energy is positive, the more the positive value, the more hydrophobic the mineral crystal face, and if the adsorption energy is negative, the more hydrophilic the mineral crystal face.
The invention also provides a system for determining the hydrophilicity and hydrophobicity of the metal sulfide ore, which comprises a supercell model building module, a water molecule and equilibrium model building module and a hydrophilicity and hydrophobicity determining module;
the supercell model building module is used for building a crystal cell model of the mineral according to the crystal lattice parameters of the mineral, cutting crystal faces on the crystal cell model, building a corresponding crystal face model according to the crystal faces, and building a supercell model according to the crystal face model;
the water molecule and balance model building module is used for building a water molecule model according to the supercell model, obtaining a water-mineral crystal face model according to the supercell model and the water molecule model, and performing dynamic calculation on the water-mineral crystal face model to obtain a final balance model;
the hydrophilicity and hydrophobicity determining module is used for carrying out energy calculation on the supercell model, the moisture molecular model and the final balance model to obtain corresponding energy, acquiring adsorption energy of reaction of crystal faces of the minerals and water molecules in unit area according to the corresponding energy, and determining the hydrophilicity and hydrophobicity of the minerals according to the adsorption energy.
The invention also provides a device for determining the hydrophilicity and hydrophobicity of the metal sulfide ore, which comprises a processor and a memory, wherein the memory is stored with a computer program, and when the computer program is executed by the processor, the method for determining the hydrophilicity and hydrophobicity of the metal sulfide ore is realized according to any one technical scheme.
The invention also provides a computer readable storage medium, on which a computer program is stored, which when executed by a processor, implements the method for determining the hydrophilicity and hydrophobicity of a metal sulfide ore according to any one of the above technical solutions.
Compared with the prior art, the invention has the beneficial effects that: constructing a unit cell model of the mineral according to the crystal 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 super-cell model according to the crystal face model; constructing a moisture sub-model according to the supercell model, obtaining a water-mineral crystal face model according to the supercell model and the moisture sub-model, and performing dynamic calculation on the water-mineral crystal face model to obtain a final balance model; performing energy calculation on the supercell model, the moisture molecular model and the final balance model to obtain corresponding energy, acquiring adsorption energy of reaction between mineral crystal faces and water molecules in unit area according to the corresponding energy, and determining the hydrophilicity and hydrophobicity of minerals according to the adsorption energy; the actual action between water and minerals can be truly embodied, so that the hydrophilicity and the hydrophobicity of the minerals can be accurately determined.
Drawings
FIG. 1 is a schematic flow chart illustrating an embodiment of the method for determining the hydrophilicity and hydrophobicity of a metal sulfide ore provided by the invention;
fig. 2 is a block diagram of an embodiment of the system for determining the hydrophilicity and hydrophobicity of the metal sulfide ore provided by the invention.
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 determining the hydrophilicity and hydrophobicity of metal sulfide ores, wherein the schematic flow chart of one embodiment is shown in fig. 1, and in the embodiment, the method for determining the hydrophilicity and hydrophobicity of the metal sulfide ores comprises the following steps:
s1, constructing a crystal cell model of the mineral according to the crystal lattice parameters of the mineral, cutting crystal faces on the crystal cell model, constructing a corresponding crystal face model according to the crystal faces, and constructing a supercell model according to the crystal face model;
s2, constructing a moisture model according to the supercell model, obtaining a water-mineral crystal face model according to the supercell model and the moisture model, and performing dynamic calculation on the water-mineral crystal face model to obtain a final balance model;
s3, performing energy calculation on the supercell model, the moisture model and the final balance model to obtain the energy of the supercell model, the moisture model and the final balance model, acquiring the adsorption energy of the reaction of the crystal face of the mineral and water molecules in unit area according to the energy of the supercell model, the moisture model and the final balance model, and determining the hydrophilicity and hydrophobicity of the mineral according to the adsorption energy.
Preferably, the crystal face is cut on the unit cell model, and the method specifically comprises the following steps: and selecting the optimal truncation energy and k point value to optimize the cell model under the PW91 gradient correction condition that the exchange correlation functional is approximate to the generalized gradient, obtaining the optimized cell model, and cutting a crystal face on the optimized cell model.
In a specific embodiment, a cell model of a target mineral (metal sulfide ore) is constructed in Materials Studio software according to lattice parameters of the target mineral, and parameters such as optimal truncation energy and k-point value are selected to perform geometric optimization on a cell by using a Castep module under the condition of PW91 gradient correction with an exchange correlation functional of Generalized Gradient Approximation (GGA), so as to obtain the optimized cell model. The optimal parameter selection is determined according to the change of lattice parameters of the optimized unit cell model and the size of unit cell energy, and the parameter with the minimum change of the lattice parameters and the minimum unit cell energy is the optimal parameter.
Preferably, constructing a corresponding crystal plane model according to the crystal plane specifically includes: and according to the crystal face, arranging a vacuum layer with a certain numerical value in the c-axis direction in the coordinate system corresponding to the crystal cell model, and constructing a corresponding crystal face model.
In one embodiment, the crystal planes are cut on the optimized unit cell model and arranged in the c direction
Constructing a corresponding crystal face model; geometrically optimizing the crystal face under the selected optimal parameters to obtain a relaxed crystal face, and constructing a supercell model with a sufficient size according to the relaxed crystal face, wherein the values of a and b in lattice parameters of the supercell model are not less than
In another embodiment, an amophorus Cell module is used to construct a water molecule model containing 8000 water molecules, and the values of a and b of the water molecule model are guaranteed to be the same as those of the supercell model.
Preferably, constructing a supercell model according to the crystal plane model specifically comprises: and (3) selecting the optimal truncation energy and k point value to carry out geometric optimization on the crystal face in the crystal face model to obtain a relaxed crystal face, and constructing the supercell model according to the relaxed crystal face.
Preferably, the dynamic calculation is performed on the water-mineral crystal face model to obtain a final equilibrium model, and the method specifically comprises the following steps: and the water-mineral crystal face model performs dynamic calculation of an NVE system and an NVT system, and simulates the interaction between water and a mineral crystal face to obtain a final balance model after the water molecules and the mineral crystal face react.
In a specific embodiment, a Build layers module supercell model and a water molecule model are combined to obtain a water-mineral crystal face model, then the dynamic calculation of a 100ps NVE system is executed under a Forcite module, and then the dynamic calculation of a 500ps NVT system is executed on the water-mineral crystal face model which is executed with the NVE system calculation; in the process of kinetic calculation, water molecules can move under the influence of the properties of the mineral crystal faces and set parameters, so that the interaction between water and the mineral crystal faces can be simulated; and (4) obtaining a final equilibrium model after the water molecules and the mineral crystal face react after performing kinetic calculation.
In specific implementation, in the dynamic calculation of NVE and NVT systems, the temperature is set to 298K, the pressure is 1atm, the step length is 1fs, the Universal force field is selected, the EWald summation method and the atomic summation method are respectively adopted for the calculation of electrostatic energy and van der Waals force, and the truncation distance is set to be
The force field defines the respective atomic states.
Preferably, the method for obtaining the adsorption energy of the reaction between the mineral crystal face and the water molecule in unit area according to the energy of the supercell model, the water molecular model and the final equilibrium model specifically comprises the following steps:
according to the aboveThe method comprises the steps of obtaining the adsorption energy of the reaction of mineral crystal faces and water molecules in unit area through the energy and adsorption energy calculation formulas of a supercell model, a moisture molecular model and a final balance model, wherein the adsorption energy calculation formula is EAdsorption＝(EBalancing-ECrystal face-EWater molecule) S, wherein EAdsorptionIs the adsorption energy of the reaction of mineral crystal faces on a unit area with water molecules, EBalancingTo finally balance the energy of the model, ECrystal faceEnergy of the supercell model, EWater moleculeIs the energy of the moisture molecular model and S is the area of the supercell model.
In a specific embodiment, a crystal face supercell model, a moisture molecular model and a final balance model execute energy calculation to obtain energy of each model; then, the adsorption energy of the reaction between the mineral crystal face and the water molecule in unit area is calculated by an adsorption energy calculation formula, wherein the adsorption energy calculation formula is as follows:
Eadsorption＝(EBalancing-ECrystal face-EWater molecule)/S
Wherein E isAdsorptionExpressed as the adsorption energy of the reaction of the mineral crystal face with water molecules per unit area, EBalancingTo finally balance the energy of the model, ECrystal faceEnergy of the post-relaxation supercell model, EWater moleculeIs the energy of the moisture molecular model, and S is the area of the corresponding crystal face supercell model.
Preferably, the hydrophilicity and hydrophobicity of the mineral is determined according to the adsorption energy, and specifically comprises the following steps: if the adsorption energy is positive, the more the positive value, the more hydrophobic the mineral crystal face, and if the adsorption energy is negative, the more hydrophilic the mineral crystal face.
It should be noted that the hydrophilicity and hydrophobicity of the mineral crystal face can be judged by adsorption, if EAdsorptionThe crystal face is a hydrophobic crystal face, and the larger the positive value is, the stronger the hydrophobicity of the crystal face is; if EAdsorptionThe negative value indicates that water can react with the crystal face spontaneously, namely the crystal face is a hydrophilic crystal face, and the more the negative value is, the more hydrophilic the crystal face is.
In a specific embodiment, chalcopyrite is taken as an example, a chalcopyrite cell model is constructed in Materials Studio software according to the lattice parameters of the chalcopyrite, a Castep module is used for selecting PW91 gradient correction of Generalized Gradient Approximation (GGA) in an exchange association functional, geometrical optimization is carried out on chalcopyrite cells under the conditions that 351eV is selected as truncation energy, and the value of a k point is 3 x 3, so as to obtain the optimized cell model.
Cutting (112) -S and (112) -M surfaces of chalcopyrite (the S surface represents the exposed S atom surface, the M surface represents the exposed metal atom surface) on the optimized unit cell model, and arranging in the c direction
And constructing a corresponding crystal face model. Geometrically optimizing the crystal face model under the selected optimal parameters to obtain (112) -S and (112) -M faces after relaxation, and respectively constructing crystal faces after relaxation
10X 1 supercell model of (1). An Amorphous Cell module is used for constructing a model containing 8000 water molecules and ensuring the water molecule model
Combining the supercell model and the water molecule model by using a Build layers module to respectively obtain water-chalcopyrite (112) -S and (112) -M surface models, and then performing dynamic calculation of a 100ps NVE system under a Forcite module; in the calculation of the NVE system, the temperature is set to 298K, the pressure is 1atm, the step length is 1fs, the force field is selected from Universal, the electrostatic energy and the van der Waals force are calculated by an EWald summation method and an atomic summation method respectively, and the truncation distance is set to be
And respectively carrying out dynamic calculation of 500ps of NVT system on the water-chalcopyrite (112) -S and (112) -M plane models which are subjected to NVE system calculation, so as to obtain a final equilibrium model. In the calculation of the NVT system, the parameter settings are the same as described above. Calculating the adsorption energy of the reaction of the water molecules and the surfaces of the chalcopyrite (112) -S and (112) -M on the unit area, wherein the calculation formula of the adsorption energy is
EAdsorption＝(EBalancing-ECrystal face-EWater molecule)/S
Wherein E isAdsorptionAdsorption energy of reaction of water molecules with the (112) -S and (112) -M planes of chalcopyrite per unit area, EModel (model)For the energy of the resulting final equilibrium model, ECrystal faceFor the energy of the resulting post-relaxation supercell model, EWater moleculeFor the energy of the obtained water molecular model, S is the area of chalcopyrite (112) -S and (112) -M face supercell models.
The calculated adsorption energy of the water molecules on the (112) -M surface of the chalcopyrite is-182.28 kJ & mol-1·nm-2The adsorption energy on the chalcopyrite (112) -S surface was 345.32 kJ. mol-1·nm-2. The (112) -M plane of the chalcopyrite is a hydrophilic crystal plane, and the (112) -S plane is a hydrophobic crystal plane.
In another specific embodiment, taking molybdenite as an example, constructing a molybdenite cell model in Materials Studio software according to the lattice parameters of the molybdenite, selecting PW91 gradient of Generalized Gradient Approximation (GGA) for correction by using a Castep module in an exchange correlation functional, and geometrically optimizing the cell under the conditions that the truncation energy is 430eV and the k point value is 8 × 8 × 2 to obtain the optimized molybdenite cell model.
Cutting a (001) plane on the optimized molybdenite unit cell model, and arranging the plane in the c direction
And constructing a corresponding crystal face model. Geometrically optimizing the (001) plane under the selected optimal parameters to obtain a relaxed (001) plane, and constructing the (001) plane according to the relaxed crystal plane
21X 1 supercell model.
An Amorphous Cell module is used for constructing a model containing 8000 water molecules and ensuring the water molecule model
The supercell model and the water molecule model were combined using a Build layers module to obtain a water-molybdenite (001) surface model, and then kinetic calculations for a 100ps NVE system were performed under a fortite module. In the calculation of the NVE system, the temperature is set to 298K, the pressure is 1atm, the step length is 1fs, the force field is selected from Universal, the electrostatic energy and the van der Waals force are calculated by an EWald summation method and an atomic summation method respectively, and the truncation distance is set to be
And (3) performing dynamic calculation of 500ps of the NVT system on the water-molybdenite (001) surface system subjected to the NVE system calculation to obtain a final balance model. In the calculation of the NVT system, the parameter settings are the same as described above.
And (3) calculating the adsorption energy of the reaction between the water molecules and the molybdenite (001) surface in unit area, wherein the adsorption energy calculation formula is as follows:
Eadsorption＝(EBalancing-ECrystal face-EWater molecule)/S
Wherein E isAdsorptionAdsorption energy of reaction of water molecules with the (001) plane of molybdenite per unit area, ESystem ofTo finally balance the energy of the model, ECrystal faceEnergy of the post-relaxation supercell model, EWater moleculeThe energy of the moisture molecular model is S, and the area of the molybdenite (001) surface supercell model is S.
The calculated adsorption energy of the water molecule on the molybdenite (001) surface was 1090.93 kJ. mol-1·nm-2The molybdenite (001) plane is explained as a hydrophobic crystal plane.
The embodiment of the invention provides a system for determining the hydrophilicity and hydrophobicity of metal sulphide ores, which has a structural block diagram, as shown in FIG. 2, the system for determining the hydrophilicity and hydrophobicity of metal sulphide ores comprises a supercell model building module 1, a water molecule and equilibrium model building module 2 and a hydrophilicity and hydrophobicity determining module 3;
the supercell model building module 1 is used for building a crystal cell model of minerals according to crystal lattice parameters of the minerals, cutting crystal faces on the crystal cell model, building a corresponding crystal face model according to the crystal faces, and building a supercell model according to the crystal face model;
the water molecule and balance model building module 2 is used for building a water molecule model according to the supercell model, obtaining a water-mineral crystal face model according to the supercell model and the water molecule model, and performing dynamic calculation on the water-mineral crystal face model to obtain a final balance model;
the hydrophilicity and hydrophobicity determining module 3 is used for carrying out energy calculation on the supercell model, the moisture molecular model and the final balance model to obtain corresponding energy, acquiring adsorption energy of a reaction between a crystal face of the mineral and water molecules in a unit area according to the corresponding energy, and determining the hydrophilicity and hydrophobicity of the mineral according to the adsorption energy.
The embodiment of the invention provides a device for determining the hydrophilicity and hydrophobicity of metal sulfide ores, which comprises a processor and a memory, wherein the memory is stored with a computer program, and when the computer program is executed by the processor, the method for determining the hydrophilicity and hydrophobicity of the metal sulfide ores is realized.
Embodiments of the present invention provide a computer-readable storage medium, on which a computer program is stored, and when the computer program is executed by a processor, the computer program implements the method for determining the hydrophilicity and hydrophobicity of a metal sulfide ore according to any of the above embodiments.
The invention discloses a method, a system, a device and a computer readable storage medium for determining the hydrophilicity and the hydrophobicity of metal sulfide ores.A crystal cell model of minerals is constructed according to the crystal lattice parameters of the minerals, crystal faces are cut on the crystal cell model, corresponding crystal face models are constructed according to the crystal faces, and a supercell model is constructed according to the crystal face models; constructing a moisture sub-model according to the supercell model, obtaining a water-mineral crystal face model according to the supercell model and the moisture sub-model, and performing dynamic calculation on the water-mineral crystal face model to obtain a final balance model; performing energy calculation on the supercell model, the moisture molecular model and the final balance model to obtain corresponding energy, acquiring adsorption energy of reaction between mineral crystal faces and water molecules in unit area according to the corresponding energy, and determining the hydrophilicity and hydrophobicity of minerals according to the adsorption energy; the actual action between water and minerals can be truly embodied, so that the hydrophilicity and the hydrophobicity of the minerals can be accurately determined.
The technical scheme of the invention is simple to operate and easy to implement, reflects the action of water molecules and the surface of minerals in a large-scale model, and can further reflect the actual action between water and minerals.
The above description is only for the preferred embodiment of the present invention, but the scope of the present invention is not limited thereto, and any changes or substitutions that can be easily conceived by those skilled in the art within the technical scope of the present invention are included in the scope of the present invention.
Claims (10)
1. A method for determining the hydrophilicity and hydrophobicity of metal sulfide ores is characterized by comprising the following steps:
constructing a unit cell model of the mineral according to the crystal 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 super-cell model according to the crystal face model;
constructing a moisture sub-model according to the supercell model, obtaining a water-mineral crystal face model according to the supercell model and the moisture sub-model, and performing dynamic calculation on the water-mineral crystal face model to obtain a final balance model;
and performing energy calculation on the supercell model, the moisture submodel and the final balance model to obtain the energy of the supercell model, the moisture submodel and the final balance model, acquiring the adsorption energy of the reaction of the crystal face of the mineral and water molecules in unit area according to the energy of the supercell model, the moisture submodel and the final balance model, and determining the hydrophilicity and hydrophobicity of the mineral according to the adsorption energy.
2. The method for determining the hydrophilicity and hydrophobicity of the metal sulfide ore according to claim 1, wherein the step of cutting crystal faces on a unit cell model specifically comprises: and selecting the optimal truncation energy and k point value to optimize the cell model under the PW91 gradient correction condition that the exchange correlation functional is approximate to the generalized gradient, obtaining the optimized cell model, and cutting a crystal face on the optimized cell model.
3. The method for determining the hydrophilicity and hydrophobicity of the metal sulfide ore according to claim 1, wherein constructing a corresponding crystal face model according to the crystal face specifically comprises: and according to the crystal face, arranging a vacuum layer with a certain numerical value in the c-axis direction in the coordinate system corresponding to the crystal cell model, and constructing a corresponding crystal face model.
4. The method for determining the hydrophilicity and hydrophobicity of the metal sulfide ore according to claim 1, wherein constructing the supercell model according to the crystal plane model specifically comprises: and selecting the optimal truncation energy and k point value to perform geometric optimization on the crystal face in the crystal face model to obtain a relaxed crystal face, and constructing the supercell model according to the relaxed crystal face.
5. The method for determining the hydrophilicity and hydrophobicity of the metal sulfide ore according to claim 1, wherein the dynamic calculation is performed on a water-mineral crystal face model to obtain a final equilibrium model, and specifically comprises the following steps: and the water-mineral crystal face model performs dynamic calculation of an NVE system and an NVT system, and simulates the interaction between water and a mineral crystal face to obtain a final balance model after the water molecules and the mineral crystal face react.
6. The method for determining the hydrophilicity and hydrophobicity of the metal sulfide ore according to claim 1, wherein the method for obtaining the adsorption energy of the reaction between the crystal face of the mineral and the water molecule in unit area according to the energies of the supercell model, the water molecular model and the final equilibrium model specifically comprises the following steps:
acquiring the adsorption energy of the reaction of the mineral crystal face and the water molecule in unit area according to the energy and adsorption energy calculation formulas of the supercell model, the moisture molecular model and the final equilibrium model, wherein the adsorption energy calculation formula is EAdsorption＝(EBalancing-ECrystal face-EWater molecule) S, wherein EAdsorptionIs the crystal face of mineral on unit area andadsorption energy of reaction of water molecules, EBalancingTo finally balance the energy of the model, ECrystal faceEnergy of the supercell model, EWater moleculeIs the energy of the moisture molecular model and S is the area of the supercell model.
7. The method for determining the hydrophilicity and hydrophobicity of the metal sulfide ore according to claim 1, wherein the method for determining the hydrophilicity and hydrophobicity of the mineral according to the adsorption energy specifically comprises the following steps: if the adsorption energy is positive, the more the positive value, the more hydrophobic the mineral crystal face, and if the adsorption energy is negative, the more hydrophilic the mineral crystal face.
8. A system for determining the hydrophilicity and hydrophobicity of metal sulfide ores is characterized by comprising a supercell model building module, a water molecule and equilibrium model building module and a hydrophilicity and hydrophobicity determining module;
the supercell model building module is used for building a crystal cell model of the mineral according to the crystal lattice parameters of the mineral, cutting crystal faces on the crystal cell model, building a corresponding crystal face model according to the crystal faces, and building a supercell model according to the crystal face model;
the water molecule and balance model building module is used for building a water molecule model according to the supercell model, obtaining a water-mineral crystal face model according to the supercell model and the water molecule model, and performing dynamic calculation on the water-mineral crystal face model to obtain a final balance model;
the hydrophilicity and hydrophobicity determining module is used for calculating the energy of the supercell model, the moisture model and the final balance model to obtain the energy of the supercell model, the moisture model and the final balance model, acquiring the adsorption energy of the reaction of the crystal faces of the minerals and water molecules in unit area according to the energy of the supercell model, the moisture model and the final balance model, and determining the hydrophilicity and hydrophobicity of the minerals according to the adsorption energy.
9. An apparatus for determining the hydrophilicity and hydrophobicity of a metal sulfide ore, comprising a processor and a memory, the memory having stored thereon a computer program which, when executed by the processor, implements a method for determining the hydrophilicity and hydrophobicity of a metal sulfide ore according to any one of claims 1 to 7.
10. A computer-readable storage medium having stored thereon a computer program, wherein the computer program, when executed by a processor, implements a method for determining the hydrophilicity and hydrophobicity of a metal sulfide ore according to any one of claims 1 to 7.
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