CN112164425B - Simulation method of silicon dioxide coated calcium fluoride based on Materials Studio - Google Patents
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Abstract
The invention particularly relates to a method for simulating silicon dioxide coated calcium fluoride by using Materials Studio software, which comprises the following steps: 1) Constructing an initial model to be calculated by using software to obtain a silicon dioxide-calcium fluoride molecular structure data file; 2) Performing structural optimization on the initial model by using a Forcite module in software; 3) Performing molecular dynamics operation on the model by using a Forcite module in software; 4) Performing kinetic analysis on the model subjected to the kinetic treatment; 5) Calculating the interface distance and energy of the silicon dioxide-calcium fluoride molecular structure to obtain distance and energy parameters; 6) The adsorption energy between the silicon dioxide and the calcium fluoride is obtained by calculation. According to the method, the silicon dioxide coated calcium fluoride with complex procedures in the experimental process is simulated by a computer, and detailed analysis is carried out from an atomic level, so that an experimenter is helped to analyze the simulated coating result, the experimental period is effectively shortened, the experimental cost is saved, a large number of experiments are avoided, and the safety of the experimenter is ensured.
Description
Technical Field
The invention relates to the technical field of computer simulation, in particular to a simulation method of silicon dioxide coated calcium fluoride based on Materials Studio.
Background
The information disclosed in this background section is only for enhancement of understanding of the general background of the invention and is not necessarily to be construed as an admission or any form of suggestion that this information forms the prior art that is already known to a person of ordinary skill in the art.
Compared with the traditional ceramic material, the strength and the fracture of the nano composite ceramic material are greatly improved, and the wear resistance, the hardness and the high-temperature performance of the nano composite ceramic material are greatly improved. The ceramic material has a series of excellent special properties such as high temperature resistance, abrasion resistance, corrosion resistance and the like, but the brittleness of the ceramic material limits the application.
Calcium fluoride is a good solid lubricant. The addition of the solid lubricant can ensure that the cutter material has lubricating and antifriction wear-resisting properties, and the use of lubricating oil is avoided. However, the poor mechanical properties of the calcium fluoride solid lubricant lead to the reduced reliability of the self-lubricating ceramic material. The development of the surface modification technology enables the solid lubricant to have good lubricating and antifriction effects and good mechanical properties. The solid lubricant of calcium fluoride coated by silicon dioxide has both antifriction effect and toughening effect.
However, the prior art has shortcomings in studying the mechanism of the nanocomposite ceramic material. The coating only stays in the experimental stage, and the research on the molecular level is still poor. The computer simulation technology is utilized to carry out multi-level and multi-scale coupling simulation on the microstructure and the mechanical property of the nano composite ceramic material, the relation between the organization structure and the mechanical property of the material is known from multiple levels, so that the understanding on the evolution mechanism of the microstructure can be deepened, the development of the existing theory and the proposal of a new theory can be promoted, the microstructure of the material can be obviously improved, the preparation process can be optimized, the mechanical property of the nano composite ceramic material can be improved, the experimental resources can be saved, the research and development cost can be reduced, and the like.
Disclosure of Invention
Aiming at the defects of the prior art, the invention aims to provide a simulation method of silicon dioxide coated calcium fluoride based on Materials Studio, which simulates a coating process through a computer and explains the coating process from a mechanism aspect.
Specifically, the technical scheme of the invention is as follows:
in a first aspect of the present invention, the present invention provides a simulation method of a Materials Studio-based silica coated calcium fluoride, comprising the steps of:
s1: in Materials Studio, build SiO 2 And CaF 2 And cutting the surface of the material with a tool;
s2: in Materials Studio, the SiO created is 2 And CaF 2 The crystal model establishes lamellar connection to form three-layer conformation of upper, middle and lower parts;
s3: in Materials Studio, selecting a force field for the model constructed by S2;
s4: in Materials Studio, carrying out structure optimization on the model constructed by S2;
s5: in Materials Studio, performing molecular dynamics calculation on the model with the optimized structure in S4;
s6: in Materials Studio, the model after molecular dynamics calculation in S5 was analyzed in terms of conformation, adsorption energy, radial distribution function.
Further, in S1, siO is obtained by cutting a crystal face 2 And CaF 2 Crystal model to obtain SiO with different surface properties 2 And CaF 2 (ii) a The crystal model is enlarged to a size not less than twice the cutoff radius.
Further, in S2, because the end atomic species are different, models of various interfaces can be established, and the cut SiO is 2 And CaF 2 The crystal model establishes layered connection to form an upper, middle and lower multilayer molecular structure model so as to carry out interlayer mutual reaction.
Further, in S3, siO which can cover the inorganic crystal model is selected 2 And CaF 2 The type of force field of (a); preferably, the type of the force field is a COMPASS force field, the COMPASS force field can be applied to an inorganic crystal, and SiO 2 And CaF 2 All in the range covered by the force field, so that each atom and bond can be reasonably distributed with reasonable data.
Further, in S4, when performing structural optimization on the model constructed in S2, the algorithm used is selected from: smart, steepest device, concrete gradient, quasi-Newton, ABNR; the convergence accuracy is selected from: coarse, medium, fine and Ultra-Fine; the maximum iteration times can be set by self;
the force field distribution method is selected from automatic distribution and manual distribution; the Charge distribution method is selected from the group consisting of Use current, charge using QEq, charge using gastiger and Forcefield assigned; the stacking method is divided into EWald, atom based, group based and PPPM.
The static term is an EWald summation method, the precision is 0.001, the van der Waals term adopts an Atom-based summation method, a local server is selected, the number of parallel operation is selected to be 8, and after parameters are set, the structure of the model is optimized.
Preferably, the selection algorithm is Smart, the convergence precision is Fine, and the maximum iteration number is 500, so that the optimized model can meet the convergence requirement, and the situation that the model still does not reach convergence after the maximum iteration number is reached is avoided;
preferably, the force field allocation method is selected to be automatic allocation and the charge allocation method is Forcefield assigned.
Further, in S5, the parameters set by the molecular dynamics calculation are as follows:
the ensemble is selected from NVE, NVT, NPT and NPH, preferably NVT and NVE;
the initial speed allocation is selected from Current, random, preferably Random;
the pressure is 0, the temperature is 298k, the time step is 1fs, the simulation time is 100ps, and the energy deviation is 500000000;
the temperature control method is selected from the group consisting of Velocity Scale, nose, andersen, berendsen and NHL, and the temperature control method is preferably Nose;
selecting a force field distribution method as automatic force field distribution, a charge distribution method as Forcefield assigned, an electrostatic term as an EWald summation method with the precision of 0.001, and an Atom-based summation method for van der Waals; selecting a local server, wherein the number of the local servers running in parallel is 8; and after the parameters are set, performing molecular dynamics calculation on the model after structure optimization.
Further, in S6, it is observed whether the model after kinetic run meets the criteria for expected coating, and if the criteria for coating are met, molecular dynamics analysis is performed.
Wherein, the standard judgment basis of the coating is as follows: if the distance between the final model layers is not more than 4A, the binding energy is negative, and the conformation conforms to the concept of coating, the model meets the standard of coating.
The specific embodiment of the invention has the following beneficial effects:
the process of coating calcium fluoride by silicon dioxide is simulated by a computer, so that an experimenter is helped to analyze the coated result, the experimental resources are effectively saved, and the research and development cost is reduced;
the process of coating is more clear and clear for a user by displaying the crystal surface, the coating environment and the simulation result.
Drawings
The accompanying drawings, which are incorporated in and constitute a part of this specification, are included to provide a further understanding of the invention, and are incorporated in and constitute a part of this specification, illustrate exemplary embodiments of the invention and together with the description serve to explain the invention and not to limit the invention.
FIG. 1 is a block flow diagram of a method for investigating a silica-coated calcium fluoride according to the present invention;
FIG. 2 is a Model of the initial molecular structure of Model 1 of silica-calcium fluoride according to example 1 of the present invention;
FIG. 3 is a Model of molecular structure at the interface after the Model 1 structure optimization treatment of silica-calcium fluoride in example 1 of the present invention;
FIG. 4 is a Model of the molecular structure at the interface after Model 1 kinetic simulation of silica-calcium fluoride according to example 1 of the present invention.
Detailed Description
The invention will be further illustrated with reference to the following specific examples. It should be understood that these examples are for illustrative purposes only and are not intended to limit the scope of the present invention. Unless defined otherwise, all technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art. Any methods and materials similar or equivalent to those described herein can be used in the methods of the present invention. The preferred embodiments and materials described herein are intended to be exemplary only.
Example 1
As shown in fig. 1, a simulation method of silica-coated calcium fluoride based on Materials Studio, which takes silica and calcium fluoride as research objects in this embodiment, specifically includes the following steps:
(1) Building an initial model of silicon dioxide and calcium fluoride;
building a silicon dioxide and calcium fluoride molecular structure model by using a Visualizer interface in Materials Studio software, and cutting a crystal face of the built model, wherein a layer1 and a layer 3 of the model are silicon dioxide, and two terminal surfaces can be obtained after cutting: o terminal and Si-O, taking the O terminal surface as layer1 and layer 3 of Model 1, taking the Si-O terminal surface as layer1 and layer 3 of Model 2, wherein the upper surface layer atoms of layer 2 are the mixed surface of F and Ca, the number of F and Ca is 100, the lower surface atoms are F, and the number is 100; and (3) establishing layered connection by using a Build layer tool in Build, and arranging a vacuum layer between interfaces to obtain a silicon dioxide-calcium fluoride molecular structure data file to be calculated. In the initial structural Model, model 1: a = b =41A, c =65A, α = β =90 °, γ =120 °; model 2: a = b =41A, c =63A, α = β =90 °, γ =120 °. Each of the initial structural models contained Ca 900, F1800, si 768, and O1536, and the entire model showed electric neutrality.
(2) Carrying out structural optimization on the molecular structure of the silicon dioxide-calcium fluoride;
setting parameters for structure optimization, adopting a Geometry optimization task in a Forcite module when optimizing a silicon dioxide-calcium fluoride molecular structure model, adopting a Smart algorithm, energy =0.001, force =0.5 and Displacement =0.015A, calculating the step number to be 500 steps, adopting a COMPASS Force field for the Force field, automatically distributing charges for the Force field, adopting an EWald summation method for a charge group, adopting an Atom-based summation method for a van der Waals item, adopting a Cubic spline for a truncation method, adopting a truncation radius of 12.5A and a bond width of 1A, and adopting a Long range correction in the calculation process. And after the calculation is finished, obtaining a silicon dioxide-calcium fluoride molecular structure data file after energy minimization treatment.
(3) Performing kinetic calculation on the molecular structure of the adsorbent-adsorbent subjected to optimization treatment;
setting parameters of kinetic calculation, adopting Dynamics tasks in a Forcite module when optimizing a silicon dioxide-calcium fluoride molecular structure model, firstly adopting a regular ensemble, setting the temperature to be 297K, adopting a Nose temperature control method, setting the time step to be 1fs and the time duration to be 100ps, adopting a COMPASS force field for a force field, automatically distributing charges to a charge group for the force field, adopting an EWALD (always-based summation) method for an electrostatic term and precision to be 0.001, adopting an Atom-based summation method for a Van der Waals term, adopting a Cubic spline for a truncation method, setting the truncation radius to be 12.5A and the bond width to be 1A, and adopting a Long range correction in the calculation process; then adopting a micro-canonical ensemble, setting the temperature to be 297K, adopting a Nose temperature control method, setting the time step to be 1fs, setting the time duration to be 100ps, adopting a COMPASS force field for the force field, setting the charges to be Forcefield assigned, automatically distributing the charge groups to the force field, adopting an EWald summation method for the static term, setting the precision to be 0.001, adopting an Atom-based summation method for the Van der Waals term, adopting a Cubic spline for the truncation method, setting the truncation radius to be 12.5A and setting the bond width to be 1A, and adopting a Long range iteration in the calculation process; and finally, adopting a regular ensemble, setting the temperature to be 297K, adopting a Nose temperature control method, setting the time step length to be 1fs, the time duration to be 1000ps, adopting a COMPASS force field for a force field, adopting an Atom-based summation method for a charge group, automatically distributing the charge group to the force field, adopting an Ewald summation method for a static term, setting the precision to be 0.001, adopting an Atom-based summation method for a van der Waals term, adopting a curr spline for a truncation method, setting the truncation radius to be 12.5A and setting the bond width to be 1A, and adopting a Long range correction in the calculation process.
(4) Performing kinetic analysis on the model subjected to the kinetic treatment;
and extracting each index parameter of dynamics by using Analysis in a Forcite module in Materials Studio software to obtain angular distribution, angular evolution, concentration distribution, density and density field and state parameter information of each output frame.
(5) Calculating the interface distance and energy of the silicon dioxide-calcium fluoride molecular structure to obtain distance and energy parameters;
the Distance between the interfaces was measured using the Distance of SD viewer in Materials Studio software.
Calculating Energy by utilizing an Energy task in a Forcite module in Materials Studio software, firstly calculating the Energy of a silicon dioxide-calcium fluoride overall system, outputting a data file containing the Energy, deleting the calcium fluoride in the silicon dioxide-calcium fluoride system obtained in the step (3), calculating the Energy after removing the calcium fluoride, outputting the data file containing the Energy, finally deleting the silicon dioxide in the silicon dioxide-calcium fluoride system obtained in the step (3), calculating the Energy after removing the silicon dioxide, and outputting the data file containing the Energy.
(6) The adsorption energy between the silicon dioxide and the calcium fluoride is obtained by calculation.
TABLE 1 energy and adsorption energy of silica-calcium fluoride molecular structural system
By measuring the interlayer Distance between interfaces by using the Distance of SD viewer in Materials Studio software, the interface Distance on Model 1 is less than 0A, the migration phenomenon of each atom in the system is obvious, and the surface atomic structure Model is fully relaxed. The Ca atom activity of the surface layer is far greater than that of the F atom, so that the surface layer is more likely to react with the outside. In the upper layer of the layer 2, a fault phenomenon also occurs, only a small amount of Ca atoms with positive charges move to the surface of negative charges of the layer1 in the lower layer, and the atom migration phenomenon of the upper layer of the layer 2 is more violent than that of the lower layer, which indicates that the upper layer is more likely to act; the distance between the upper interface and the lower interface of the Model 2 is 2A, and the atomic position of the interface layer vertical to the interface direction is changed, so that the longitudinal relaxation phenomenon of atoms is generated. CaF 2 Overall is relatively stable, and SiO 2 A large degree of positional change occurs. SiO 2 2 The whole body shrinks towards the interface. The atomic layer closer to the interface has a larger relaxation amount, and the atomic layer farther from the interface has a smaller relaxation amount. In Model 1, the upper surface of layer 2 is a positive charge surface, the lower surface of layer 3 is a negative charge surface, the interaction between the interface atoms promotes the layers 2 and 3 to approach each other, and on the contrary, the layers 1 and 2 are far away from each other.
In Model 2, the charge theory does not work. This is probably because the interfacial oxygen atom in Model 1 is in an unbound, dangling state, has high activity and significant charge effect, and is liable to react with CaF 2 An effect occurs. The interface in Model 2 is in an O-Si bond and state, and the interface is relatively stable.
And as shown in table 1, the adsorption energy is negative, which indicates that the adsorption is an exothermic process, and the adsorption is stable. Furthermore, the adsorption energy of Model 1 was lower than that of Model 2, indicating that Model 1 was more stable. Therefore, adsorption phenomenon occurred in both Model 1 and Model 2.
Example 2
As shown in fig. 1, the present embodiment takes silicon dioxide and calcium fluoride as research objects, and specifically includes the following steps:
(1) Building an initial model of silicon dioxide and calcium fluoride;
building a silicon dioxide and calcium fluoride molecular structure model by using a Visualizer interface in Materials Studio software, and cutting a crystal face of the built model, wherein a layer1 and a layer 3 of the model are silicon dioxide, and two terminal surfaces can be obtained after cutting: o terminal and Si-O, the O terminal surface is taken as layer1 and layer 3 of Model 3, the Si-O terminal surface is taken as layer1 and layer 3 of Model 4, the upper surface layer atoms of layer 2 are F, the number of which is 200, the lower surface atoms are Ca, and the number of which is 100; and (3) establishing layered connection by using a Build layer tool in the Build, and arranging a vacuum layer between interfaces to obtain a silicon dioxide-calcium fluoride molecular structure data file to be calculated. In the initial structure Model, model 3: a = b =41A, c =65A, α = β =90 °, γ =120 °; model 4: a = b =41A, c =63A, α = β =90 °, γ =120 °. Each of the initial structural models contained Ca 900, F1800, si 768, and O1536, and the entire model showed electric neutrality.
(2) Carrying out structural optimization on the molecular structure of the silicon dioxide-calcium fluoride;
setting parameters for structure optimization, adopting a Geometry optimization task in a Forcite module when optimizing a silicon dioxide-calcium fluoride molecular structure model, adopting a Smart algorithm, energy =0.001, force =0.5 and Displacement =0.015A, calculating the step number to be 500 steps, adopting a COMPASS Force field for the Force field, automatically distributing charges for the Force field, adopting an EWald summation method for a charge group, adopting an Atom-based summation method for a van der Waals item, adopting a Cubic spline for a truncation method, adopting a truncation radius of 12.5A and a bond width of 1A, and adopting a Long range correction in the calculation process. And after the calculation is finished, obtaining a silicon dioxide-calcium fluoride molecular structure data file after energy minimization treatment.
(3) Performing kinetic calculation on the molecular structure of the adsorbent-adsorbent subjected to optimization treatment;
setting parameters of kinetic calculation, adopting Dynamics tasks in a Forcite module when optimizing a silicon dioxide-calcium fluoride molecular structure model, firstly adopting a regular ensemble, setting the temperature to be 297K, adopting a Nose temperature control method, setting the time step to be 1fs and the time duration to be 100ps, adopting a COMPASS force field for a force field, automatically distributing charges to a charge group for the force field, adopting an EWALD (always-based summation) method for an electrostatic term and precision to be 0.001, adopting an Atom-based summation method for a Van der Waals term, adopting a Cubic spline for a truncation method, setting the truncation radius to be 12.5A and the bond width to be 1A, and adopting a Long range correction in the calculation process; then adopting a micro-canonical ensemble, setting the temperature to be 297K, adopting a Nose temperature control method, setting the time step to be 1fs, setting the time duration to be 100ps, adopting a COMPASS force field for the force field, setting the charges to be Forcefield assigned, automatically distributing the charge groups to the force field, adopting an EWald summation method for the static term, setting the precision to be 0.001, adopting an Atom-based summation method for the Van der Waals term, adopting a Cubic spline for the truncation method, setting the truncation radius to be 12.5A and setting the bond width to be 1A, and adopting a Long range iteration in the calculation process; and finally, adopting a regular ensemble, setting the temperature to be 297K, adopting a Nose temperature control method, setting the time step to be 1fs, setting the time duration to be 1000ps, adopting a COMPASS force field for a force field, setting the charges to be Forcefield assigned, automatically distributing the charge groups to the force field, adopting an EWALD (equal-wavelet-based summation) for the static term, setting the precision to be 0.001, adopting an Atom-based summation for the Van der Waals term, adopting a Cubic spline for a truncation method, setting the truncation radius to be 12.5A and setting the bond width to be 1A, and adopting Long range rectification in the calculation process.
(4) Performing kinetic analysis on the model subjected to the kinetic treatment;
and extracting each index parameter of dynamics by using Analysis in a Forcite module in Materials Studio software to obtain angular distribution, angular evolution, concentration distribution, density and density field and state parameter information of each output frame.
(5) Calculating the interface distance and energy of the silicon dioxide-calcium fluoride molecular structure to obtain distance and energy parameters;
the Distance between the interfaces is measured by using the Distance of SD viewer in Materials Studio software.
Calculating Energy by utilizing an Energy task in a Forcite module in Materials Studio software, firstly calculating the Energy of a silicon dioxide-calcium fluoride integral system, outputting a data file containing the Energy, deleting the calcium fluoride in the silicon dioxide-calcium fluoride system obtained in the step (3), calculating the Energy after removing the calcium fluoride, outputting the data file containing the Energy, finally deleting the silicon dioxide in the silicon dioxide-calcium fluoride system obtained in the step (3), calculating the Energy after removing the silicon dioxide, and outputting the data file containing the Energy.
(6) The adsorption energy between the silicon dioxide and the calcium fluoride is obtained by calculation.
TABLE 2 energy and adsorption energy of silica-calcium fluoride molecular structural system
By measuring the interlayer Distance between interfaces by using the Distance of SD viewer in Materials Studio software, the Distance between the interfaces under Model 3 is less than 0A, and the surface atomic structure Model is fully relaxed after geometric structure optimization and dynamics. The migration phenomenon of the lower layer of the layer 2 is obvious, and Ca atoms are easy to react with the upper layer of the layer 1. Only the surface atoms of the upper layer move significantly. Only a few atoms move to the lower layer of layer 3, where there are many positively charged Ca atoms. Layer 3 migrates away from the interface. (ii) a The distance between the upper interface and the lower interface of Model 4 is 2A, and after geometric structure optimization and dynamics are carried out, the final configuration is similar to Model 2. Layer 2 is overall more stable, and both layers 1, 3 shrink towards the interface. In Model 3, the upper layer surface of layer 2 is a negatively charged surface, the lower layer surface of layer 3 is a negatively charged surface, the interaction between the interface atoms promotes the separation of layers 2 and 3, and on the contrary, layers 1 and 2 are close to each other. Model 4, the transition to the interface.
And as shown in table 2, the adsorption energy is negative, indicating that the adsorption is an exothermic process, and the adsorption is stable. And the adsorption energy of Model 3 is lower than that of Model 4, indicating that Model 3 is more stable. Therefore, adsorption phenomenon occurred in both Model 3 and Model 4.
Example 3
As shown in fig. 1, the present embodiment takes silicon dioxide and calcium fluoride as research objects, and specifically includes the following steps:
(1) Building an initial model of silicon dioxide and calcium fluoride;
building a silicon dioxide and calcium fluoride molecular structure model by using a Visualizer interface in Materials Studio software, and cutting a crystal face of the built model, wherein a layer1 and a layer 3 of the model are silicon dioxide, and two terminal surfaces can be obtained after cutting: o terminal and Si-O, taking the O terminal surface as layer1 and layer 3 of Model 1, taking the Si-O terminal surface as layer1 and layer 3 of Model 2, wherein the upper surface layer atoms of layer 2 are the mixed surface of F and Ca, the number of F and Ca is 100, the lower surface layer atoms are F, and the number of F and Ca is 100; and (3) establishing layered connection by using a Build layer tool in the Build, and arranging a vacuum layer between interfaces to obtain a silicon dioxide-calcium fluoride molecular structure data file to be calculated. In the initial structural Model, model 5: a = b =41A, c =65A, α = β =90 °, γ =120 °; model 6: a = b =41A, c =63A, α = β =90 °, γ =120 °. Each of the initial structural models contained Ca 900, F1800, si 768, and O1536, and the entire model was electrically neutral.
(2) Carrying out structural optimization on the molecular structure of the silicon dioxide-calcium fluoride;
setting parameters for structure optimization, adopting a Geometry optimization task in a Forcite module when optimizing a silicon dioxide-calcium fluoride molecular structure model, adopting a Smart algorithm, energy =0.001, force =0.5 and Displacement =0.015A, calculating the step number to be 500 steps, adopting a COMPASS Force field for the Force field, automatically distributing charges for the Force field, adopting an EWald summation method for a charge group, adopting an Atom-based summation method for a van der Waals item, adopting a Cubic spline for a truncation method, adopting a truncation radius of 12.5A and a bond width of 1A, and adopting a Long range correction in the calculation process. And after the calculation is finished, obtaining a silicon dioxide-calcium fluoride molecular structure data file subjected to energy minimization treatment.
(3) Performing kinetic calculation on the molecular structure of the adsorbent-adsorbent subjected to optimization treatment;
setting parameters of kinetic calculation, adopting a Dynamics task in a Forcite module when optimizing a silicon dioxide-calcium fluoride molecular structure model, firstly adopting a regular ensemble, setting the temperature to be 297K, adopting a Nose temperature control method, setting the time step to be 1fs, the time duration to be 100ps, adopting a COMPASSASS force field for a force field, automatically distributing charges for a charge group for the force field, adopting an EWALD (electro-static summation) method for an Ewald summation) and the precision to be 0.001, adopting an Atom-based summation method for a Van der Waals, adopting a Cubic spline for a truncation method, setting the truncation radius to be 12.5A and the bond width to be 1A, and adopting a Long range correction in the calculation process; then adopting a micro-canonical ensemble, setting the temperature to be 297K, adopting a Nose temperature control method, setting the time step to be 1fs, setting the time duration to be 100ps, adopting a COMPASS force field for the force field, setting the charges to be Forcefield assigned, automatically distributing the charge groups to the force field, adopting an EWald summation method for the static term, setting the precision to be 0.001, adopting an Atom-based summation method for the Van der Waals term, adopting a Cubic spline for the truncation method, setting the truncation radius to be 12.5A and setting the bond width to be 1A, and adopting a Long range iteration in the calculation process; and finally, adopting a regular ensemble, setting the temperature to be 297K, adopting a Nose temperature control method, setting the time step to be 1fs, setting the time duration to be 1000ps, adopting a COMPASS force field for a force field, setting the charges to be Forcefield assigned, automatically distributing the charge groups to the force field, adopting an EWALD (equal-wavelet-based summation) for the static term, setting the precision to be 0.001, adopting an Atom-based summation for the Van der Waals term, adopting a Cubic spline for a truncation method, setting the truncation radius to be 12.5A and setting the bond width to be 1A, and adopting Long range rectification in the calculation process.
(4) Performing kinetic analysis on the model subjected to the kinetic treatment;
and extracting each index parameter of dynamics by using Analysis in a Forcite module in Materials Studio software to obtain angular distribution, angular evolution, concentration distribution, density and density field and state parameter information of each output frame.
(5) Calculating the interface distance and energy of the silicon dioxide-calcium fluoride molecular structure to obtain distance and energy parameters;
the Distance between the interfaces is measured by using the Distance of SD viewer in Materials Studio software.
Calculating Energy by utilizing an Energy task in a Forcite module in Materials Studio software, firstly calculating the Energy of a silicon dioxide-calcium fluoride integral system, outputting a data file containing the Energy, deleting the calcium fluoride in the silicon dioxide-calcium fluoride system obtained in the step (3), calculating the Energy after removing the calcium fluoride, outputting the data file containing the Energy, finally deleting the silicon dioxide in the silicon dioxide-calcium fluoride system obtained in the step (3), calculating the Energy after removing the silicon dioxide, and outputting the data file containing the Energy.
(6) The adsorption energy between the silicon dioxide and the calcium fluoride is obtained by calculation.
TABLE 3 energy and adsorption energy of silicon dioxide-calcium fluoride molecular structure system
By measuring the Distance between interfaces by using the SD viewer in Materials Studio software, the interface Distance on the Model 5 is less than 0A, the atom migration phenomenon in the system is obvious, and the surface atom structure Model is fully relaxed. The lower layer only has a small amount of Ca atoms with positive charges moving to the surface of the negative charges of the layer1, and the phenomenon of atom migration of the upper layer of the layer 2 is more violent than that of the lower layer, which shows that the upper layer is more likely to act; the distance between the upper interface and the lower interface of the Model 6 is 2A, and the atomic position of the interface layer vertical to the interface direction is changed, so that the longitudinal relaxation phenomenon of atoms is generated. CaF 2 Overall stability, and SiO 2 To a greater extent occurChange in position of (a). SiO 2 2 The whole body shrinks towards the interface. The atomic layer closer to the interface has a larger relaxation amount, and the atomic layer farther from the interface has a smaller relaxation amount.
And as shown in table 3, the adsorption energy is negative, which indicates that the adsorption is an exothermic process, and the adsorption is stable. Further, the adsorption energy of Model 5 was lower than that of Model 6, indicating that Model 5 was more stable. Therefore, adsorption phenomenon occurred in both Model 5 and Model 6.
The above description is only a preferred embodiment of the present invention and is not intended to limit the present invention, and various modifications and changes may be made by those skilled in the art. Any modification, equivalent replacement, or improvement made within the spirit and principle of the present invention should be included in the protection scope of the present invention.
Claims (13)
1. A simulation method of silicon dioxide coated calcium fluoride based on Materials Studio is characterized by comprising the following steps:
s1: in Materials Studio, building SiO 2 And CaF 2 And cutting the surface of the material with a tool;
s2: in Materials Studio, the SiO created is 2 And CaF 2 The crystal model establishes lamellar connection to form three-layer conformation of upper, middle and lower parts;
s3: in Materials Studio, selecting a force field for the model constructed by S2;
s4: in Materials Studio, carrying out structure optimization on the model constructed by S2;
s5: in Materials Studio, performing molecular dynamics calculation on the model with the optimized structure in S4;
s6: in Materials Studio, analyzing the model after molecular dynamics calculation in S5 from the aspects of conformation, adsorption energy and radial distribution function;
in S2, because the end atomic species are different, models of various different interfaces can be established, and the cut SiO 2 And CaF 2 The crystal model establishes layered connection to form a multi-layer molecular structure model with upper, middle and lower partsTo carry out interlayer mutual reaction.
2. The simulation method of Materials Studio-based silica-coated calcium fluoride according to claim 1, wherein in S1, siO is obtained by cutting crystal planes 2 And CaF 2 Crystal model to obtain SiO with different surface properties 2 And CaF 2 (ii) a The crystal model is enlarged, and the size of the crystal model is not less than twice of the truncation radius.
3. The method of claim 1, wherein in S3, siO, which is a model covering an inorganic crystal, is selected 2 And CaF 2 The type of force field of (a).
4. The Materials Studio based simulation method of silica coated calcium fluoride according to claim 3, wherein the force field type is COMPASS force field.
5. The Materials Studio-based simulation method of silica-coated calcium fluoride as set forth in claim 1, wherein in S4, a suitable algorithm, convergence accuracy, maximum number of iterations are selected; selecting a proper force field distribution method, a proper charge distribution method and a proper superposition method; selecting the number of servers and running in parallel, and carrying out structural optimization on the model after setting parameters;
wherein the algorithm is selected from: smart, steepest device, concrete gradient, quasi-Newton, ABNR; the convergence accuracy is selected from: coarse, medium, fine and Ultra-Fine; the maximum number of iterations is 500;
the force field distribution method is selected from automatic distribution and manual distribution; the Charge distribution method is selected from the group consisting of Use current, charge using QEq, charge using gater, and Forcefield associated; the superposition method comprises the steps of EWald, atom based, group based and PPPM;
the static term is an EWald summation method, the precision is 0.001, the van der Waals term adopts an Atom-based summation method, and the number of the selected local servers and the selected parallel operation is 8.
6. The Materials Studio-based simulation method of silica-coated calcium fluoride as set forth in claim 5, wherein the algorithm is selected to be Smart, and the convergence accuracy is selected to be Fine; the method of force field distribution is selected to be automatic distribution, and the method of charge distribution is Forcefield assigned.
7. The Materials Studio-based simulation of silica-coated calcium fluoride of claim 1, wherein in S5, a suitable ensemble, initial velocity distribution, pressure, temperature, time step, simulation time, energy bias are selected; selecting a proper temperature control method and a proper pressure control method; selecting a proper force field distribution method, a proper charge distribution method and a proper superposition method; and selecting the number of the servers and the parallel operation, setting parameters, and then carrying out molecular dynamics calculation on the model with the optimized structure.
8. The simulation method of Materials Studio based silica coated calcium fluoride according to claim 7,
the ensemble is selected from NVE, NVT, NPT, NPH;
the initial speed allocation is selected from Current, random;
the pressure is 0, the temperature is 298k, the time step is 1fs, the simulation time is 100ps, and the energy deviation is 500000000;
the temperature control method is selected from the group consisting of Velocity Scale, nose, andersen, berendsen, NHL;
selecting a force field distribution method as automatic force field distribution, a charge distribution method as Forcefield assigned, an electrostatic term as an EWald summation method with the precision of 0.001, and an Atom-based summation method for van der Waals; the number of the local servers selected and running in parallel is 8.
9. The material Studio-based simulation of silica-coated calcium fluoride of claim 8, wherein said ensemble is NVT, NVE.
10. The Materials Studio based simulation method of silica coated calcium fluoride according to claim 8, wherein the initial velocity distribution is Random.
11. The material Studio-based simulation of silica-coated calcium fluoride of claim 8, wherein the temperature control method is Nose.
12. The material Studio based simulation method for silica-coated calcium fluoride according to claim 1, wherein in S6, it is observed whether the model after kinetic run meets the criterion for expected coating, and if so, molecular kinetic analysis is performed.
13. The material Studio-based simulation method of calcium fluoride coating with silica according to claim 6, wherein the standard criteria for coating are: if the distance between the final model layers is not more than 4A, the binding energy is negative, and the conformation conforms to the concept of coating, the model meets the coating standard.
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