CN112420137B - Construction method of sphere coating model and interface adsorption evaluation method - Google Patents
Construction method of sphere coating model and interface adsorption evaluation method Download PDFInfo
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- 238000001179 sorption measurement Methods 0.000 title claims abstract description 146
- 239000011248 coating agent Substances 0.000 title claims abstract description 15
- 238000000576 coating method Methods 0.000 title claims abstract description 15
- 238000011156 evaluation Methods 0.000 title claims abstract description 12
- 238000010276 construction Methods 0.000 title claims description 10
- 238000004088 simulation Methods 0.000 claims abstract description 110
- 239000007788 liquid Substances 0.000 claims abstract description 101
- 238000000034 method Methods 0.000 claims abstract description 77
- 239000000463 material Substances 0.000 claims abstract description 66
- 239000013078 crystal Substances 0.000 claims abstract description 61
- VYPSYNLAJGMNEJ-UHFFFAOYSA-N Silicium dioxide Chemical compound O=[Si]=O VYPSYNLAJGMNEJ-UHFFFAOYSA-N 0.000 claims abstract description 32
- 238000005457 optimization Methods 0.000 claims abstract description 32
- 229910004261 CaF 2 Inorganic materials 0.000 claims abstract description 27
- XLYOFNOQVPJJNP-UHFFFAOYSA-N water Substances O XLYOFNOQVPJJNP-UHFFFAOYSA-N 0.000 claims abstract description 25
- 229910001868 water Inorganic materials 0.000 claims abstract description 25
- 235000012239 silicon dioxide Nutrition 0.000 claims abstract description 16
- 239000000377 silicon dioxide Substances 0.000 claims abstract description 16
- XJKVPKYVPCWHFO-UHFFFAOYSA-N silicon;hydrate Chemical compound O.[Si] XJKVPKYVPCWHFO-UHFFFAOYSA-N 0.000 claims abstract description 16
- 238000005520 cutting process Methods 0.000 claims abstract description 12
- WUKWITHWXAAZEY-UHFFFAOYSA-L calcium difluoride Chemical compound [F-].[F-].[Ca+2] WUKWITHWXAAZEY-UHFFFAOYSA-L 0.000 claims abstract description 9
- 229910001634 calcium fluoride Inorganic materials 0.000 claims abstract description 9
- 238000004364 calculation method Methods 0.000 claims description 31
- 239000002077 nanosphere Substances 0.000 claims description 21
- 238000004458 analytical method Methods 0.000 claims description 13
- 238000004422 calculation algorithm Methods 0.000 claims description 11
- 230000000007 visual effect Effects 0.000 claims description 11
- 238000012937 correction Methods 0.000 claims description 7
- 229910004298 SiO 2 Inorganic materials 0.000 claims description 4
- 238000000329 molecular dynamics simulation Methods 0.000 description 6
- 239000011575 calcium Substances 0.000 description 4
- 238000002474 experimental method Methods 0.000 description 4
- 238000011160 research Methods 0.000 description 4
- 239000000919 ceramic Substances 0.000 description 3
- 239000000314 lubricant Substances 0.000 description 3
- 239000007787 solid Substances 0.000 description 3
- 230000000694 effects Effects 0.000 description 2
- 230000003872 anastomosis Effects 0.000 description 1
- 230000009286 beneficial effect Effects 0.000 description 1
- 229910052791 calcium Inorganic materials 0.000 description 1
- 238000003776 cleavage reaction Methods 0.000 description 1
- 239000011258 core-shell material Substances 0.000 description 1
- 238000010586 diagram Methods 0.000 description 1
- 238000005516 engineering process Methods 0.000 description 1
- 238000012933 kinetic analysis Methods 0.000 description 1
- 238000004519 manufacturing process Methods 0.000 description 1
- 238000012900 molecular simulation Methods 0.000 description 1
- 230000007017 scission Effects 0.000 description 1
- 238000000638 solvent extraction Methods 0.000 description 1
- 230000002269 spontaneous effect Effects 0.000 description 1
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- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
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- G—PHYSICS
- 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
Abstract
The disclosure relates to the technical field of crystal material performance evaluation, and particularly provides a simulation method and an interface adsorption evaluation method of a sphere coating model. The method comprises the following steps: (1) Constructing a model of calcium fluoride, silicon dioxide and water molecules; first, caF is imported using a unit cell database in Materials Studio software 2 The molecular structure model is used for cutting different crystal planes of the built model to obtain structure models of different crystal planes; then, siO is imported by using a unit cell database 2 Molecular structure model, and SiO is constructed by using modeling tool 2 Finally, adopting an SPC structure to construct a water molecule structure model; (2) constructing a liquid adsorption simulation model; constructing a liquid adsorption simulation model by utilizing Materials Studio, and constructing CaF 2 Sphere model, siO 2 Sphere model and H 2 Constructing a liquid adsorption simulation model by the O molecular model according to a proportion; (3) a structure-optimized liquid adsorption simulation model; and setting parameters of structural optimization until the conformation with the lowest energy is obtained. Solves the problem of long time consumption of the trial-and-error method in the prior art.
Description
Technical Field
The disclosure relates to the technical field of performance evaluation of crystal materials, and particularly provides a construction method of a sphere coating model and an interface adsorption evaluation method.
Background
The statements herein merely provide background information related to the present disclosure and may not necessarily constitute prior art.
The addition of the solid lubricant can effectively improve the cutting performance of the ceramic cutter material, but the mechanical performance of the prepared self-lubricating ceramic cutter material is poor due to the lower mechanical performance of the solid lubricant. The production of the core-shell coating type solid lubricant ensures that the self-lubricating ceramic cutter material can obtain excellent mechanical properties while obtaining good friction properties. In order to further improve the tool performance, the art generally explores the crystal structure therein, wherein the spherical model of the crystal is an important research direction of the crystal structure.
Trial and error is one of the important methods of experimental research. However, the inventors have found that trial and error requires a large number of experiments, which are time consuming, consume large amounts of manpower and material resources, and are also at a high risk of failure. Thus, trial and error methods have not met the needs in the current scientific research.
Disclosure of Invention
Aiming at the problems of long time consumption and high failure risk of the trial-and-error method in the prior art, the method aims at exploring the influence of a sphere model formed by different crystal faces on the coating effect from a microscopic level by utilizing a molecular simulation technology, is arranged in a liquid environment for better anastomosis with experiments, and adopts a sphere model as a crystal of the simulation model.
In one or some embodiments of the present disclosure, a method for constructing a sphere coating model is provided, including the following steps:
(1) Constructing a model of calcium fluoride, silicon dioxide and water molecules;
first, caF is imported using a unit cell database in Materials Studio software 2 Molecular structureCutting different crystal faces of the constructed model to obtain structural models of different crystal faces; siO is then imported using the unit cell database in the Materials Studio software 2 Molecular structure model, and SiO is constructed by using modeling tool 2 Finally, constructing a water molecule structure model by utilizing Materials Studio software, and adopting an SPC structure;
(2) Constructing a liquid adsorption simulation model;
constructing a liquid adsorption simulation model by utilizing Materials Studio, and constructing CaF 2 Sphere model, siO 2 Sphere model and H 2 Constructing a liquid adsorption simulation model by the O molecular model according to a proportion;
(3) A structure optimization liquid adsorption simulation model;
and setting parameters of structural optimization until the conformation with the lowest energy is obtained.
In one or some embodiments of the present disclosure, an interfacial adsorption evaluation method is provided, where the interfacial adsorption evaluation method is performed in a model obtained by the method for constructing a sphere coating model, and the method includes the following steps:
1> carrying out dynamic calculation on the liquid adsorption simulation model with the optimized structure;
2> marking the silicon dioxide and water molecules in the liquid adsorption simulation model to obtain the structural information of the liquid adsorption simulation model;
3> carrying out dynamic analysis on the liquid adsorption simulation model;
and 4, calculating the adsorption energy of the liquid adsorption simulation model.
One or some of the above technical solutions have the following advantages or beneficial effects:
1) The present disclosure cuts CaF of different crystal planes 2 Model, then build CaF with different crystal faces 2 Is a nanosphere of (2); build up SiO 2 Is a nanosphere of (2); establishing a liquid simulated adsorption model of each crystal face; the influence of the sphere model formed by different mirror surfaces on the coating effect can be explored, and the problems of long time consumption and high failure risk of the trial-and-error method are avoided.
2) The book is provided withCaF with different crystal planes is studied 2 For SiO 2 In the adsorption state of (a), each model was studied in terms of RDF, MSD, adsorption energy, and the like. The model has good reproducibility and can be repeatedly used after being constructed once.
3) CaF of the present disclosure 2 The model is combined with the adsorption energy calculation method, the adsorption energy can be directly calculated to obtain the interface adsorption energy, and whether spontaneous adsorption can be carried out or not is judged by positive and negative values.
Drawings
The accompanying drawings, which are included to provide a further understanding of the invention and are incorporated in and constitute a part of this specification, illustrate embodiments of the invention and together with the description serve to explain the invention.
FIG. 1 is a block flow diagram of the study of examples 1-4.
FIG. 2 is an initial molecular structure model of the adsorption simulation model of example 2.
FIG. 3 is a model after kinetic calculations of the adsorption simulation model of example 2.
FIG. 4 is a graph of the parameters of each of the dynamic indicators in step (7) of example 1.
FIG. 5 is a graph of the parameters of each of the dynamic indicators in step (7) of example 2.
FIG. 6 is a graph of the parameters of each of the dynamic indicators in step (7) of example 3.
FIG. 7 is a graph of the parameters of each of the dynamic indicators in step (7) of example 4.
Detailed Description
The following will clearly and fully describe the technical solutions in the embodiments of the present disclosure, and it is apparent that the described embodiments are only some embodiments of the present disclosure, but not all embodiments. All other embodiments, which can be made by those skilled in the art based on the embodiments of this disclosure without making any inventive effort, are intended to be within the scope of this disclosure.
In one or some embodiments of the present disclosure, a method for constructing a sphere coating model is provided, including the following steps:
(1) Constructing a model of calcium fluoride, silicon dioxide and water molecules;
first, caF is imported using a unit cell database in Materials Studio software 2 The molecular structure model is used for cutting different crystal planes of the built model to obtain structure models of different crystal planes; siO is then imported using the unit cell database in the Materials Studio software 2 Molecular structure model, and SiO is constructed by using modeling tool 2 Finally, constructing a water molecule structure model by utilizing Materials Studio software, and adopting an SPC structure;
(2) Constructing a liquid adsorption simulation model;
constructing a liquid adsorption simulation model by utilizing Materials Studio, and constructing CaF 2 Sphere model, siO 2 Sphere model and H 2 Constructing a liquid adsorption simulation model by the O molecular model according to a proportion;
(3) A structure optimization liquid adsorption simulation model;
and setting parameters of structural optimization until the conformation with the lowest energy is obtained.
Preferably, in step (1), the (111) crystal face is cut to obtain CaF 2 (111) And a structural model of the crystal face. CaF construction using modeling tools 2 (111) Spherical nanospheres with crystal faces with radii set asIs CaF 2 (111) Setting a mass center of the spherical nanospheres of the crystal face;
preferably, in step (1), a water molecular structure model is constructed using the visual interface in Materials Studio software.
Preferably, in the step (2), a liquid adsorption simulation model is constructed by using an Amorphos cell module of a Materials Studio;
preferably, in step (2), caF 2 Sphere model, siO 2 Sphere model and H 2 The O molecular model is as follows: 50:1000 in number ratio.
Preferably, in the step (2), fine is selected and the accuracy is selected to be 1.0g/cm 3 Output frames 1, forcefield COMPASS II, originsThe sub-force field selects calcate, the charge selects Forcefield assigned, the electric term summation method selects Ewald, and the van der Waals term summation method selects Atom base.
Preferably, in step (3), in S8, the liquid adsorption simulation model is subjected to conformational optimization, algorithm selects Smart, energy selects 1.0e-4kcal/mol, force selectsPrecision selection Fine, max interfaces selection 5000000, forcefield selection COMPASS II, each atomic force field selection calculation, charge selection Forcefield assigned, electric term summation method selection Ewald, van der Waals term summation method selection Atom base.
In one or some embodiments of the present disclosure, an interfacial adsorption evaluation method is provided, where the interfacial adsorption evaluation method is performed in a model obtained by the method for constructing a sphere coating model, and the method includes the following steps:
1> carrying out dynamic calculation on the liquid adsorption simulation model with the optimized structure;
2> marking the silicon dioxide and water molecules in the liquid adsorption simulation model to obtain the structural information of the liquid adsorption simulation model;
3> carrying out dynamic analysis on the liquid adsorption simulation model;
and 4, calculating the adsorption energy of the liquid adsorption simulation model.
Preferably, step 1>In the method, the precision is Fine, the Ensemble is NVT, the Initial velocities is Random, the Temperature is 313k, the time step is 1.0fs,Total simulation time, the 100ps,Number of steps is 1000000,Frame output every, and the 5000steps are selected; the force field selects COMPASS II, the force field of each atom selects calcate, the charge selects Forcefield assigned, the electric summation method selects Ewald, the Accument selects 0.0001kcal/mol, and the Buffer has the function of selectingThe van der Waals item summation method selects Atom based, truncation method selects Cubic spline, and Curoff distance selects +.>Spline width option->Long range correction YES, buffer with Option +.>
Preferably, in step 3>, each index parameter of the dynamics is extracted by using Analysis in a format module in Materials Studio software.
Preferably, in step 4>, the adsorption energy is calculated as follows:
E ads ＝E S-H-C ﹣E S-H ﹣E C
wherein E is S-H-C Represents the energy of the liquid adsorption simulation model, E S-H Representing SiO in a liquid adsorption simulation model 2 -H 2 Energy of O solution, E C Representing CaF 2 Energy of the sphere model.
Preferably, step 4>Adsorption energy E in ads At negative values, interfacial adsorption may proceed spontaneously.
Specifically, in the operation of the Materials Studio system, the method comprises the following steps:
s1: caF is imported from a database hosted by the Materials Studio using the visual interface of the Materials Studio 2 Is a crystal model of (2);
s2: cleavage of CaF Using the visual interface of Materials Studio 2 A crystal plane, a (111), (110), (100), (311) crystal plane is obtained;
s3: caF is prepared using the visual interface of Materials Studio 2 The (111), (110), (100), (311) crystal faces of the crystal faces construct nanospheres with radius of
S4: siO is imported from the database of the Materials Studio using the visual interface of the Materials Studio 2 Is a crystal model of (2);
s5: visualizer interface using Materials Studio, using SiO 2 Is used for constructing nanospheres by a crystal model with radius of
S6: constructing H by using visual interface of Materials Studio 2 An O molecular model, adopting an SPC model;
s7: constructing a liquid adsorption simulation model by using an Amorphos cell module of a Materials Studio;
s8: in Materials Studio, performing conformation optimization on the liquid adsorption simulation model constructed in the step S7;
s9: in Materials Studio, carrying out molecular dynamics calculation on the liquid adsorption simulation model subjected to conformation optimization in the step S8;
s10: in Materials Studio, a kinetic analysis was performed on the liquid adsorption simulation model after the calculation of molecular dynamics in S9.
Further, in S2, the crystal is cut according to different crystal orientations to obtain CaF 2 (111) The (110), (100), (311) crystal planes, such that each crystal plane is exposed with a different atom.
Further, in S3, caF is built using modeling tools of Materials Studio 2 (111) The sphere model of the (110), (100) and (311) crystal faces, namely the nanocluster sphere, is selected for better reduction experiments, and the radius of the nanosphere is selectedThe constructed sphere model has different atomic ratios of Ca and F forming the sphere model due to different crystal planes, so that the nanoclusters have different properties.
Further, in S5, siO is built using a modeling tool for Materials Studio 2 The sphere model, i.e. nanocluster sphere, is a better reduction experiment, siO 2 Nanometer scaleSphere radius selection
Further, in S7, a liquid adsorption simulation model is built by using an Amorphos cell module of Materials Studio, and the built CaF is obtained 2 Sphere model, siO 2 Sphere model and H 2 The O molecular model is as follows: 50:1000 number ratio to construct liquid adsorption simulation model, and selecting Fine with accuracy of 1.0g/cm 3 Output frames 1, forcefield complete ii, atomic force fields calculate, charge Forcefield assigned, electric summation method Ewald, van der Waals summation method Atom base.
Further, in S8, the liquid adsorption simulation model is subjected to conformation optimization, algorithm selects Smart, energy selects 1.0e-4kcal/mol, force selectsPrecision selection Fine, max interfaces selection 5000000, forcefield selection COMPASS II, each atomic force field selection calculation, charge selection Forcefield assigned, electric term summation method selection Ewald, van der Waals term summation method selection Atom base.
Further, in S8, the conformation optimization is performed once, possibly in a very short time, which has not been established for the model to reach a model of thousands of atoms. Among the output files, a txt file may have WARNING words, such as "WARNING No progress. Optimization with current method stopped" and "WARNING Convergence criteria are not satisfied". Although the conformation optimization is performed, the conformation to be finally output is not the conformation with the lowest energy, so that the conformation optimization needs to be continued until convergence, and at this time, the energy of the liquid adsorption simulation model is the lowest and the conformation is the most stable.
Further, in S9, the most stable conformation of the conformation optimization is subjected to molecular dynamics calculation, fine, ensemble, NVT, initial velocities, random, temperature, 313k, time are selectedstep 1.0fs,Total simulation time and 100ps,Number of steps are 1000000,Frame output every and 5000steps. The force field selects COMPASS II, the force field of each atom selects calcate, the charge selects Forcefield assigned, the electric summation method selects Ewald, the Accument selects 0.0001kcal/mol, and the Buffer has the function of selectingThe van der Waals item summation method selects Atom based, truncation method selects Cubic spline, and Curoff distance selects +.>Spline width option->Long range correction YES, buffer with Option +.>
Example 1
As shown in figure 1, a method for simulating a sphere coating model based on Materials Studio takes spherical calcium fluoride, silicon dioxide and water molecules as research objects, and specifically comprises the following steps:
(1) Constructing a model of calcium fluoride, silicon dioxide and water molecules;
first, caF is imported using a unit cell database in Materials Studio software 2 Cutting a crystal face of the constructed model by using the molecular structure model, and cutting a (111) crystal face to obtain CaF 2 (111) And a structural model of the crystal face. CaF construction using modeling tools 2 (111) Spherical nanospheres with crystal faces with radii set asIs CaF 2 (111) The spherical nanospheres of the crystal face are provided with mass centers, and the mass center coordinates are (0, 0). SiO is then imported using the unit cell database in the Materials Studio software 2 Molecular structure model, and SiO is constructed by using modeling tool 2 Spherical nano-meter of (2)A ball. And finally, constructing a water molecule structure model by utilizing a visual interface in Materials Studio software, and adopting an SPC structure.
(2) Constructing a liquid adsorption simulation model;
constructing a liquid adsorption simulation model by using an Amorphos cell module of Materials Studio, and constructing CaF 2 Sphere model, siO 2 Sphere model and H 2 The O molecular model is as follows: 50:1000 number ratio to construct liquid adsorption simulation model, and selecting Fine with accuracy of 1.0g/cm 3 Output frames selected 1, the initial liquid adsorption simulation model size was 60 x 78, α=β=γ=90°. Wherein the model comprises Ca 1828, F3684, si 300, O1800, H2000; the force field selects COMPASS II, the force field of each Atom selects calcate, the charge selects Forcefield assigned, the electric term summation method selects Ewald, and the van der Waals term summation method selects Atom base.
(3) A structure optimization liquid adsorption simulation model;
setting parameters of structural optimization, adopting Geometry optimization tasks in a Force module when optimizing a liquid adsorption simulation model, adopting Smart Algorithm, selecting Smart by Algorithm, selecting 1.0e-4kcal/mol by Energy, and selecting ForcePrecision selection Fine, max interfaces selection 5000000, forcefield selection COMPASS II, each atomic force field selection calculation, charge selection Forcefield assigned, electric term summation method selection Ewald, van der Waals term summation method selection Atom base.
(4) Performing dynamics calculation on the liquid adsorption simulation model with the optimized structure;
molecular dynamics calculation is carried out on the most stable conformation of the conformation optimization, fine is selected accurately, NVT is selected by Ensemble, random is selected by Initial velocities, 313k is selected by Temperature control by means of a novel Temperature control method, and 5000steps are selected by means of Time step 1.0fs,Total simulation Time and 100ps,Number of steps which are 1000000,Frame output every. The force field selects COMPASS II, the force field of each atom selects calcate, the charge selects Forcefield assigned, the electric summation method selects Ewald, and the Accumey selects0.0001kcal/mol Buffer with optionalThe van der Waals item summation method selects Atom based, truncation method selects Cubic spline, and Curoff distance selects +.>Spline width option->Long range correction YES, buffer with Option +.>
(5) Marking silicon dioxide and water molecules in the liquid adsorption simulation model;
(6) Structural information of the liquid adsorption simulation model;
a＝57，b＝49，c＝76；α＝94，β＝103，γ＝95
(7) Carrying out dynamic analysis on the liquid adsorption simulation model;
and extracting each index parameter of dynamics by utilizing Analysis in a format module in Materials Studio software to obtain a track file, RDF, MSD and the like.
(8) Performing adsorption energy calculation on the liquid adsorption simulation model;
the adsorption Energy is calculated by utilizing the Energy task in the force module in the Materials Studio software, and the formula of the adsorption Energy calculation is as follows:
E ads ＝E S-H-C ﹣E S-H ﹣E C
wherein E is S-H-C Represents the energy of the liquid adsorption simulation model, E S-H Representing SiO in a liquid adsorption simulation model 2 -H 2 Energy of O solution, E C Representing CaF 2 Energy of the sphere model.
Calculated E ads Is-179644 kcal/mol. Adsorption energy is negative and can be carried out spontaneously.
Example 2
(1) Constructing a model of calcium fluoride, silicon dioxide and water molecules;
first, caF is imported using a unit cell database in Materials Studio software 2 Cutting crystal face of the constructed model by using the molecular structure model, and cutting (110) crystal face to obtain CaF 2 (110) And a structural model of the crystal face. CaF construction using modeling tools 2 (110) Spherical nanospheres with crystal faces with radii set asIs CaF 2 (110) The spherical nanospheres of the crystal face are provided with mass centers, and the mass center coordinates are (0, 0). SiO is then imported using the unit cell database in the Materials Studio software 2 Molecular structure model, and SiO is constructed by using modeling tool 2 Is a spherical nanosphere. And finally, constructing a water molecule structure model by utilizing a visual interface in Materials Studio software, and adopting an SPC structure.
(2) Constructing a liquid adsorption simulation model;
constructing a liquid adsorption simulation model by using an Amorphos cell module of Materials Studio, and constructing CaF 2 Sphere model, siO 2 Sphere model and H 2 The O molecular model is as follows: 50:1000 number ratio to construct liquid adsorption simulation model, and selecting Fine with accuracy of 1.0g/cm 3 Output frames selected 1, the initial liquid adsorption simulation model size was 66×66×79, α=β=γ=90°. Wherein the model comprises Ca 2163, F4285, si 300, O1800, H2000; the force field selects COMPASS II, the force field of each Atom selects calcate, the charge selects Forcefield assigned, the electric term summation method selects Ewald, and the van der Waals term summation method selects Atom base.
(3) A structure optimization liquid adsorption simulation model;
setting parameters of structural optimization, adopting Geometry optimization tasks in a Force module when optimizing a liquid adsorption simulation model, adopting Smart Algorithm, selecting Smart by Algorithm, selecting 1.0e-4kcal/mol by Energy, and selecting ForcePrecision selection Fine, max interfaces selection 5000000, forcefield selection COMPASS II, each atomic force field selection calculation, charge selection Forcefield assigned, electric term summation method selection Ewald, van der Waals term summation method selection Atom base.
(4) Performing dynamics calculation on the liquid adsorption simulation model with the optimized structure;
molecular dynamics calculation is carried out on the most stable conformation of the conformation optimization, fine is selected accurately, NVT is selected by Ensemble, random is selected by Initial velocities, 313k is selected by Temperature control by means of a novel Temperature control method, and 5000steps are selected by means of Time step 1.0fs,Total simulation Time and 100ps,Number of steps which are 1000000,Frame output every. The force field selects COMPASS II, the force field of each atom selects calcate, the charge selects Forcefield assigned, the electric summation method selects Ewald, the Accument selects 0.0001kcal/mol, and the Buffer has the function of selectingThe van der Waals item summation method selects Atom based, truncation method selects Cubic spline, and Curoff distance selects +.>Spline width option->Long range correction YES, buffer with Option +.>
(5) Marking silicon dioxide and water molecules in the liquid adsorption simulation model;
(6) Structural information of the liquid adsorption simulation model;
a＝61，b＝62，c＝69；α＝102，β＝106，γ＝80
(7) Carrying out dynamic analysis on the liquid adsorption simulation model;
and extracting each index parameter of dynamics by utilizing Analysis in a format module in Materials Studio software to obtain a track file, density, RDF, MSD and the like.
(8) Performing adsorption energy calculation on the liquid adsorption simulation model;
the adsorption Energy is calculated by utilizing the Energy task in the force module in the Materials Studio software, and the formula of the adsorption Energy calculation is as follows:
E ads ＝E S-H-C ﹣E S-H ﹣E C
wherein E is S-H-C Represents the energy of the liquid adsorption simulation model, E S-H Representing SiO in a liquid adsorption simulation model 2 -H 2 Energy of O solution, E C Representing CaF 2 Energy of the sphere model.
Calculated E ads Is-312641 kcal/mol. Adsorption energy is negative and can be carried out spontaneously.
Example 3
(1) Constructing a model of calcium fluoride, silicon dioxide and water molecules;
first, caF is imported using a unit cell database in Materials Studio software 2 Cutting crystal face of the constructed model by using the molecular structure model, and cutting (100) crystal face to obtain CaF 2 (100) And a structural model of the crystal face. CaF construction using modeling tools 2 (100) Spherical nanospheres with crystal faces with radii set asIs CaF 2 (100) The spherical nanospheres of the crystal face are provided with mass centers, and the mass center coordinates are (0, 0). SiO is then imported using the unit cell database in the Materials Studio software 2 Molecular structure model, and SiO is constructed by using modeling tool 2 Is a spherical nanosphere. And finally, constructing a water molecule structure model by utilizing a visual interface in Materials Studio software, and adopting an SPC structure.
(2) Constructing a liquid adsorption simulation model;
constructing a liquid adsorption simulation model by using an Amorphos cell module of Materials Studio, and constructing CaF 2 Sphere model, siO 2 Sphere model and H 2 The O molecular model is as follows: 50:1000 to number ratioConstructing a liquid adsorption simulation model, and selecting Fine with accuracy of 1.0g/cm 3 Output frames selected 1, the initial liquid adsorption simulation model size was 67 x 67, α=β=γ=90°. Wherein the model comprises Ca 1841, F3681, si 300, O1800, H2000; the force field selects COMPASS II, the force field of each Atom selects calcate, the charge selects Forcefield assigned, the electric term summation method selects Ewald, and the van der Waals term summation method selects Atom base.
(3) A structure optimization liquid adsorption simulation model;
setting parameters of structural optimization, adopting Geometry optimization tasks in a Force module when optimizing a liquid adsorption simulation model, adopting Smart Algorithm, selecting Smart by Algorithm, selecting 1.0e-4kcal/mol by Energy, and selecting ForcePrecision selection Fine, max interfaces selection 5000000, forcefield selection COMPASS II, each atomic force field selection calculation, charge selection Forcefield assigned, electric term summation method selection Ewald, van der Waals term summation method selection Atom base.
(4) Performing dynamics calculation on the liquid adsorption simulation model with the optimized structure;
molecular dynamics calculation is carried out on the most stable conformation of the conformation optimization, fine is selected accurately, NVT is selected by Ensemble, random is selected by Initial velocities, 313k is selected by Temperature control by means of a novel Temperature control method, and 5000steps are selected by means of Time step 1.0fs,Total simulation Time and 100ps,Number of steps which are 1000000,Frame output every. The force field selects COMPASS II, the force field of each atom selects calcate, the charge selects Forcefield assigned, the electric summation method selects Ewald, the Accument selects 0.0001kcal/mol, and the Buffer has the function of selectingThe van der Waals item summation method selects Atom based, truncation method selects Cubic spline, and Curoff distance selects +.>Spline width option->Long range correction YES, buffer with Option +.>
(5) Marking silicon dioxide and water molecules in the liquid adsorption simulation model;
(6) Structural information of the liquid adsorption simulation model;
a＝60，b＝59，c＝55；α＝86，β＝92，γ＝99
(7) Carrying out dynamic analysis on the liquid adsorption simulation model;
and extracting each index parameter of dynamics by utilizing Analysis in a format module in Materials Studio software to obtain a track file, RDF, MSD and the like.
(8) Performing adsorption energy calculation on the liquid adsorption simulation model;
the adsorption Energy is calculated by utilizing the Energy task in the force module in the Materials Studio software, and the formula of the adsorption Energy calculation is as follows:
E ads ＝E S-H-C ﹣E S-H ﹣E C
wherein E is S-H-C Represents the energy of the liquid adsorption simulation model, E S-H Representing SiO in a liquid adsorption simulation model 2 -H 2 Energy of O solution, E C Representing CaF 2 Energy of the sphere model.
Calculated E ads Is-288633 kcal/mol. Adsorption energy is negative and can be carried out spontaneously.
Example 4
(1) Constructing a model of calcium fluoride, silicon dioxide and water molecules;
first, caF is imported using a unit cell database in Materials Studio software 2 Cutting crystal face of the constructed model by using the molecular structure model, and cutting (311) crystal face to obtain CaF 2 (311) And a structural model of the crystal face. CaF construction using modeling tools 2 (311) Spherical nanospheres with crystal faces with radii set asIs CaF 2 (311) The spherical nanospheres of the crystal face are provided with mass centers, and the mass center coordinates are (0, 0). SiO is then imported using the unit cell database in the Materials Studio software 2 Molecular structure model, and SiO is constructed by using modeling tool 2 Is a spherical nanosphere. And finally, constructing a water molecule structure model by utilizing a visual interface in Materials Studio software, and adopting an SPC structure.
(2) Constructing a liquid adsorption simulation model;
constructing a liquid adsorption simulation model by using an Amorphos cell module of Materials Studio, and constructing CaF 2 Sphere model, siO 2 Sphere model and H 2 The O molecular model is as follows: 50:1000 number ratio to construct liquid adsorption simulation model, and selecting Fine with accuracy of 1.0g/cm 3 Output frames selected 1, the initial liquid adsorption simulation model size was 60 x 78, α=β=γ=90°. Wherein the model comprises Ca2123, F4276, si 300, O1800 and H2000; the force field selects COMPASS II, the force field of each Atom selects calcate, the charge selects Forcefield assigned, the electric term summation method selects Ewald, and the van der Waals term summation method selects Atom base.
(3) A structure optimization liquid adsorption simulation model;
setting parameters of structural optimization, adopting Geometry optimization tasks in a Force module when optimizing a liquid adsorption simulation model, adopting Smart Algorithm, selecting Smart by Algorithm, selecting 1.0e-4kcal/mol by Energy, and selecting ForcePrecision selection Fine, max interfaces selection 5000000, forcefield selection COMPASS II, each atomic force field selection calculation, charge selection Forcefield assigned, electric term summation method selection Ewald, van der Waals term summation method selection Atom base.
(4) Performing dynamics calculation on the liquid adsorption simulation model with the optimized structure;
partitioning the most stable conformation of a conformational optimizationThe sub-dynamics calculation is performed, the precision is selected from Fine, the Ensemble is selected from NVT, the Initial velocities is selected from Random, the Temperature is selected from 313k, and a Temperature control method of Nose is adopted, and the Time step is selected from 1.0fs,Total simulation Time, and the 100ps,Number of steps is selected from 1000000,Frame output every, and the speed is selected from 5000steps. The force field selects COMPASS II, the force field of each atom selects calcate, the charge selects Forcefield assigned, the electric summation method selects Ewald, the Accument selects 0.0001kcal/mol, and the Buffer has the function of selectingThe van der Waals item summation method selects Atom based, truncation method selects Cubic spline, and Curoff distance selects +.>Spline width option->Long range correction YES, buffer with Option +.>
(5) Marking silicon dioxide and water molecules in the liquid adsorption simulation model;
(6) Structural information of the liquid adsorption simulation model;
a＝55，b＝47，c＝132；α＝136，β＝80，γ＝98
(7) Carrying out dynamic analysis on the liquid adsorption simulation model;
and extracting each index parameter of dynamics by utilizing Analysis in a format module in Materials Studio software to obtain a track file, RDF, MSD and the like.
(8) Performing adsorption energy calculation on the liquid adsorption simulation model;
the adsorption Energy is calculated by utilizing the Energy task in the force module in the Materials Studio software, and the formula of the adsorption Energy calculation is as follows:
E ads ＝E S-H-C ﹣E S-H ﹣E C
wherein E is S-H-C Represents the energy of the liquid adsorption simulation model, E S-H Representing SiO in a liquid adsorption simulation model 2 -H 2 Energy of O solution, E C Representing CaF 2 Energy of the sphere model.
Calculated E ads Is-434677 kcal/mol. Adsorption energy is negative and can be carried out spontaneously.
The foregoing disclosure is merely illustrative of the presently preferred embodiments of the disclosure and is, of course, not to be construed as limiting the scope of the disclosure, for the purpose of describing and claiming equivalent variations thereto, which fall within the scope of the disclosure.
Claims (7)
1. The construction method of the sphere coating model is characterized by comprising the following steps of:
(1) Constructing a model of calcium fluoride, silicon dioxide and water molecules;
first, caF is imported using a unit cell database in Materials Studio software 2 Cutting the built model into crystals according to different crystal directions by using a molecular structure model to respectively obtain CaF 2 (111) (110), (100), (311) crystal planes such that each crystal plane is exposed with different atoms, caF is built using modeling tools of Materials Studio 2 (111) A sphere model of the (110), (100), (311) crystal plane, the CaF 2 Radius selection of sphere modelIs CaF 2 Setting mass centers of spherical nanospheres with different crystal faces; siO is then imported using the unit cell database in the Materials Studio software 2 Molecular structure model, and SiO is constructed by using modeling tool 2 Is a spherical nanosphere of (2), the SiO 2 The radius of the spherical nanosphere is selected +.>Finally, constructing a water molecule structure model by utilizing a visual interface in Materials Studio software, and adopting an SPC structure;
(2) Constructing a liquid adsorption simulation model;
constructing a liquid adsorption simulation model by using an Amorphos cell module of Materials Studio, and constructing CaF with different crystal planes 2 Sphere model and SiO respectively 2 Sphere model and H 2 Constructing a liquid adsorption simulation model by the O molecular model according to a proportion; caF (CaF) 2 Sphere model, siO 2 Sphere model and H 2 The O molecular model is as follows: 50: constructing a number ratio of 1000; the precision is Fine, the Density is 1.0g/cm 3 Output frames 1, to obtain an initial liquid adsorption simulation model, α=β=γ=90°; the Forcefield selects COMPASS II, the force field of each Atom selects calcate, the electric charge selects Forcefield assigned, the electric summation method selects Ewald, the van der Waals summation method selects Atom base;
(3) A structure optimization liquid adsorption simulation model;
and setting parameters of structural optimization until the conformation with the lowest energy is obtained.
2. The method of constructing a spherical coating model according to claim 1, wherein in the step (3), the liquid adsorption simulation model is subjected to conformation optimization, algorithm selects Smart, energy selects 1.0e-4kcal/mol, force selects 0.005 kcal/mol%Precision selection Fine, max interfaces selection 5000000, forcefield selection COMPASS II, each atomic force field selection calculation, charge selection Forcefield assigned, electric term summation method selection Ewald, van der Waals term summation method selection Atom base.
3. An interfacial adsorption evaluation method, characterized in that the interfacial adsorption evaluation method is performed in a model obtained by the construction method of a sphere coating model according to claim 1 or 2, comprising the steps of:
1> carrying out dynamic calculation on the liquid adsorption simulation model with the optimized structure;
2> marking the silicon dioxide and water molecules in the liquid adsorption simulation model to obtain the structural information of the liquid adsorption simulation model;
3> carrying out dynamic analysis on the liquid adsorption simulation model;
and 4, calculating the adsorption energy of the liquid adsorption simulation model.
4. The method for evaluating interfacial adsorption according to claim 3, wherein step 1>In the method, precision selection is Fine, ensemble selection is NVT, initial velocities selection is Random, temperature selection is 313K, time step selection is 1.0fs,Total simulation time selection is 100ps,Number of steps selection is 1000000,Frame output every selection is 5000steps; the force field selects COMPASS II, the force field of each atom selects calcate, the charge selects Forcefield assigned, the electric summation method selects Ewald, the Accument selects 0.0001kcal/mol, and the Buffer has the function of selectingThe van der Waals item summation method selects Atom based, truncation method selects Cubic spline, and Cut off distance selects +.>Spline width option->Long range correction YES, buffer with Option +.>
5. The method of claim 3, wherein in step 3>, each index parameter of the kinetics is extracted by using Analysis in a format module in Materials Studio software.
6. The method for evaluating interfacial adsorption according to claim 3, wherein in step 4>, the adsorption energy is calculated as follows:
E ads ＝E S-H-C -E S-H -E C
wherein E is S-H-C Represents the energy of the liquid adsorption simulation model, E S-H Representing SiO in a liquid adsorption simulation model 2 -H 2 Energy of O solution, E C Representing CaF 2 Energy of the sphere model.
7. The method for evaluating interfacial adsorption according to claim 3, wherein step 4>Adsorption energy E in ads At negative values, interfacial adsorption may proceed spontaneously.
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