CN113643763A - Molecular dynamics-based patterned surface construction method with anti-icing performance - Google Patents
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Abstract
The invention belongs to the technical field of material surface design, and discloses a patterned surface construction method with anti-icing performance based on molecular dynamics.
Description
Technical Field
The invention belongs to the technical field of material surface design, and particularly relates to a patterned surface construction method with anti-icing performance based on molecular dynamics simulation.
Background
Icing of water in a supercooled environment is a very common phenomenon in nature, but when some special working conditions where icing is not desired are involved, such as environments of aircraft, power transmission equipment, ships, road traffic and the like, abnormal icing on the surface of an object can cause serious economic, energy, safety problems and environmental hazards. The performance process of ice is complex and various, and different ice crystals are formed finally from nucleation to subsequent growth to final adhesion on the surface of the material, which brings great difficulty to design different anti-icing materials for different icing conditions. Therefore, the molecular mechanism of the supercooled liquid drop icing process is researched, and the influence trend of adsorbates on the surface of the base material on the ice nucleation process is regulated, so that the theoretical basis and the application basis of the field are widened, and the method has important significance in the aspects of icing mechanism exploration and actual ice suppression application.
A class of functional proteins, called antifreeze proteins, are ubiquitous in cold-resistant organisms that live in cold conditions. It has been found that this particular biological protein can specifically adsorb onto the surface of ice crystals, and with a non-colligative property, lower the freezing temperature, and prevent the further crystallization and growth of ice, thus ensuring the survival of these cold-resistant organisms in extremely cold environments. Inspired by antifreeze protein, more and more researchers develop researches for regulating and controlling the growth of the ice crystal by the graphene oxide according to the specific carbon skeleton structure of the graphene oxide, and the graphene surface of the antifreeze protein-imitating structure has a large amount of inorganic functional groups which are specifically adsorbed on the surface of the ice crystal to block the growth of the ice crystal under the supercooling condition, so that the effect of inhibiting the icing is achieved.
The existing research mostly focuses on the research of the icing process in the graphene oxide dispersion solution, the icing delay characteristic of the two-dimensional material graphene on the surface of the solid material is rarely reported, meanwhile, the existing experimental method can construct a large number of different patterned surfaces through a trial and error method, the anti-icing performance of the patterned surfaces is tested in a grading manner, and then the influence rule is obtained. However, trial and error in experiments consume a large amount of time cost and material cost, accuracy of experimental conclusions is reduced by various experimental environmental conditions, and a microscopic mechanism of ice when nucleation occurs cannot be well explained. By the molecular dynamics method, the problems can be observed and analyzed from the molecular level, the microscopic action relationship among substances can be favorably captured, the essential principle of the occurrence of things can be more approached, time-consuming resources are not needed, the method gradually becomes an important research method in recent decades, and the method is a necessary method for the research of the freezing microscopic process of water under different conditions and the advanced design of an ice suppression surface.
Disclosure of Invention
In view of the above-mentioned shortcomings of the prior art, the present invention provides a method for constructing a patterned surface with anti-icing properties based on molecular dynamics.
In order to achieve the purpose, the invention adopts the following technical scheme:
the patterned surface construction method with the anti-icing performance based on the molecular dynamics comprises the following steps:
1) establishing graphene nanosheet-matrix planes with different sizes and distribution conditions and a basic model of the graphene nanosheet-matrix planes and water based on molecular dynamics simulation software LAMMPS;
2) initializing the model established in the step 1) based on molecular dynamics simulation software LAMMPS;
3) performing kinetic thermal insulation relaxation on the system initial state model set in the step 2) based on molecular dynamics simulation software LAMMPS;
4) performing dynamic cooling on the equilibrium state model obtained in the step 3) based on molecular dynamics simulation software LAMMPS;
5) reading dump file result data obtained in the step 4) through open source visualization software to obtain a real-time coordinate atomic image of the system;
6) exporting the number of atoms in each structural state in the system through a statistical module in open source visualization software, sorting file data and drawing a statistical curve by using drawing software to obtain a relational graph between the number of ice particles in the system and temperature change;
7) evaluating the icing inhibiting performance of the patterned surface configuration by using the icing temperature, the icing starting and ending time, the water molecule structure state and the ice type obtained in the steps 5) and 6).
Further, the step 1) specifically includes: adopting a three-dimensional periodic box, firstly establishing a substrate plane with infinite length and four atomic layer thicknesses on an XY axis, controlling the size of a graphene sheet and fixing the graphene sheet on the substrate plane, fixing the distance between the graphene sheet and the substrate plane, controlling the distribution of the graphene sheet on the substrate plane to be uniform, and fixing the distance between the graphene sheets to obtain a patterned surface; fixing all atomic coordinates of the whole patterning surface, placing water molecules on the surface of the patterning surface, ensuring that the water molecules and the patterning surface are kept within a truncation radius, and performing energy minimization setting.
Further, in the step 1), graphene nano sheets with different sizes and distribution states are established on a matrix plane: the element types and crystal face parameters of the substrate plane material can be selected automatically; the arrangement distribution of the graphene sheets is periodic, the size of the graphene sheets is controlled to be 2-3nm according to requirements, the length and the width of the graphene sheets are basically consistent on the premise of ensuring the structural integrity, and the distance between the graphene sheets is 2-3 nm; in addition, the interaction strength between carbon atoms and water molecules in the graphene is fixed to be 0.13Kcal/mol, and the interaction strength between matrix plane atoms and water molecules is selected within 0.13-20.00Kcal/mol, so that different patterned gap surface energy configurations are obtained.
Further, the initialization preparation in step 2) includes the specific steps of: firstly, giving atomic mass and particle initial speed, describing the interaction between water and substrate plane atoms and carbon atoms in graphene by adopting an SW coarse graining potential function, setting the whole system at 290K-298K, selecting an ensemble as NVT, and automatically selecting an integration time step.
Further, in the step 2), the initial setting of parameters, the type of matrix elements and the crystal structure can be changed, and the SW potential function is suitable for describing the interaction between coarse-grained water molecules and the matrix and graphene, and is expressed in the following specific form:
in the formula, i, j and k represent three interacting particles, and epsilon is an energy parameter which represents the interaction strength among atoms; sigma is a distance parameter, represents the truncation radius of the interatomic action, and gamma represents the interatomic interaction strength in the three body potentials; thetaijkIs the angle formed by three particles i, j and k, theta0ijkIs the angle formed by three atoms of a water molecule; r represents the distance between two atoms, a is the truncation radius, and the remaining parameters: a. theij、Bijλ, p and q are all dimensionless constants, where Φ2Describing two body potential energies,. phi3Describing the energy of the three body potentials, and E is the total energy of the system.
Further, the step 3) is specifically as follows: under the heat preservation state, setting a state point every other fixed time step, outputting the energy, temperature, density, pressure, volume and time schedule of the system under each state point in real time by using a thermo command in an in file, and automatically recording information in a log file;
further, in the step 4), setting the initial temperature of cooling as the system temperature set in the step 2), setting the end temperature to be less than or equal to 200K, and determining the cooling speed according to the total time step of the cooling process; meanwhile, setting a state point every fixed time step, outputting the energy, temperature, density, pressure, volume and time schedule of the system under each state point in real time by using a thermo command in the in file, and automatically recording information in a log file; the coordinates of all atoms in the system at each state point are output using dump commands.
Preferably, the power supply visualization software in the steps 5) and 6) is OVITO software.
Further, in the step 5), hydrogen bond connection is displayed among all water molecules in the system by using the Create bonds function in the software, and the cutoff radius is selected automatically; and then, identifying the structure of atoms in the system by using the identity diamond structure function, automatically judging the icing condition of water molecules, and displaying the water molecules/ice molecules in each structure environment as different colors to obtain the differentiation of hexagonal ice, cubic ice and transition state ice structures between the hexagonal ice and the cubic ice.
Further, the unit cell parameter values of the matrix plane also need to be set as required when the model is established in the step 1); in the step 1), the size and arrangement of the graphene sheets on the plane of the substrate can be set on the premise of meeting periodic boundary conditions when a model is established, so that different patterned surface morphologies are obtained; the initial relaxation temperature and the heat preservation temperature in the step 3), and the cooling start and end temperature and the cooling speed in the step 4) can be automatically set in an in file; and meanwhile, the output time step and the output state information column can be set through commands.
Further preferably, in the step 4), the cooling speed is between 0.1K/ns and 1.0K/ns, and the cooling termination temperature is any value within 180K to 200K.
Compared with the prior art, the invention has the following beneficial effects:
(1) other types of water molecule potential energy models with huge computing resource consumption are avoided, more convenient and efficient coarse-grained water molecule potential is selected, the amount of analog computation is greatly reduced, and the computation time cost is reduced.
(2) The influence of external unstable factors in actual experiments is eliminated, the influence of independent variables of different patterned surface configurations on the surface icing inhibiting capacity can be directly judged, the resource waste of experiment trial and error modes is avoided, the experiment cost is greatly reduced, and theoretical basis is provided for the experiment exploration, product design and process optimization of the novel patterned anti-icing surface design.
(3) The ice type is judged by using the built-in function of the visual software, the data processing work difficulty is simplified, the statistical work efficiency is improved, the discrimination error is reduced, and the result reliability is improved.
(4) A reasonable simulation parameter range is set, the icing process on the surface is guaranteed to be carried out while the calculated amount is reduced, and the resource utilization rate of a computer is improved.
Drawings
Other features, objects and advantages of the invention will become more apparent upon reading of the detailed description of non-limiting embodiments with reference to the following drawings:
FIG. 1 is a flow chart of the method of the present invention;
FIG. 2 is a diagram of a patterned surface structure model;
FIG. 3 is a graph of the number of molecules of two ice forms as a function of time;
FIG. 4 is a graph of the number of frozen molecules versus time;
FIG. 5 is a schematic representation of a surface icing process; (a) is the formation of ice nuclei; (b) and (c) the growth of ice nuclei in the step (a) along with the temperature reduction time.
Detailed Description
The present invention will be described in detail with reference to specific examples. The following examples will assist those skilled in the art in further understanding the invention, but are not intended to limit the invention in any way. It should be noted that variations and modifications can be made by persons skilled in the art without departing from the spirit of the invention. All falling within the scope of the present invention.
Example 1
As shown in fig. 1, the method for constructing a patterned surface with anti-icing property based on molecular dynamics comprises the following steps:
1) establishing graphene nanosheet-matrix planes with different sizes and distribution conditions and a basic model of the graphene nanosheet-matrix planes and water based on molecular dynamics simulation software LAMMPS: adopting a three-dimensional periodic box, firstly establishing a substrate plane with infinite length and about four atomic layer thickness on an XY axis, controlling the size of a graphene sheet and fixing the graphene sheet on the substrate plane, fixing the distance between the graphene sheet and the substrate plane, controlling the distribution of the graphene sheet on the substrate plane to be uniform (so as to meet periodic boundary conditions), and fixing the distance between the graphene sheets to obtain a patterned surface; fixing all atomic coordinates of the whole patterned surface, placing water molecules on the surface of the patterned surface, ensuring that the water molecules and the patterned surface are kept within a cutoff radius, and performing energy minimization setting;
2) initializing the model established in the step 1) based on molecular dynamics simulation software LAMMPS: firstly, giving atomic mass and particle initial speed, describing interaction between water and substrate plane atoms and carbon atoms in graphene by adopting an SW coarse graining potential function, setting the whole system to be at about 290K (close to room temperature), selecting an ensemble as NVT, and automatically selecting an integration time step length which influences result precision;
3) performing kinetic thermal insulation relaxation on the system initial state model set in the step 2) based on molecular dynamics simulation software LAMMPS, so that the system energy is reduced, an equilibrium state is reached, and the system is in a more reasonable physical state; in a heat preservation state (heat preservation 290K), setting a state point at fixed time intervals, outputting the energy, temperature, density, pressure, volume, time schedule and the like of a system at each state point in real time by using a thermo command in an in file, and automatically recording information in a log file;
4) performing dynamic cooling on the equilibrium state model obtained in the step 3) based on molecular dynamics simulation software LAMMPS; setting the initial temperature of temperature reduction as the system temperature (about 290K) set in the step 2), wherein the end temperature is less than or equal to 200K, and the temperature reduction speed can be determined by the total time step of the temperature reduction process; meanwhile, setting a state point every fixed time step, outputting the energy, temperature, density, pressure, volume, time schedule and the like of the system under each state point in real time by utilizing a thermo command in the in file, and automatically recording information in a log file; outputting coordinates of all atoms in the system under each state point by using dump commands, wherein the coordinates comprise matrix plane atoms and all water molecules;
5) reading dump file result data obtained in the step 4) through open source visualization software OVITO to obtain a real-time coordinate atom image of the system; hydrogen bond connection is displayed among all water molecules in the system by using the Create bonds function in software, and the cutoff radius can be selected automatically; identifying the structure of atoms in the system by using the identity Diamond structure function, automatically judging the icing condition of water molecules, and displaying the water molecules/ice molecules in each structural environment as different colors to obtain the differentiation of hexagonal ice, cubic ice and transition state ice structures between the hexagonal ice and the cubic ice;
6) exporting the number of atoms in each structural state in the system frame by frame through a Data Tables statistical module in open source visualization software OVITO, sorting file Data, drawing a statistical curve by using Origin drawing software to obtain a relational graph between the number of ice particles and temperature change in the system, taking the temperature at which the number of ice molecules starts to rise obviously as an ice starting temperature, and taking the time at which the number of ice molecules tends to be flat and starts to be constant as ice finishing time;
7) evaluating the icing inhibiting performance of the patterned surface configuration by using the icing temperature and the icing starting and ending time obtained in the steps 5) and 6), and the water molecule structure state and the ice type.
Further, in step 1), graphene nanoplatelets of different sizes and distribution states are established on a substrate plane: the element types and crystal face parameters of the substrate plane material can be selected automatically; the arrangement distribution of the graphene sheets is periodic, the size of the graphene sheets is controlled to be 2-3nm according to requirements, the length and the width of the graphene sheets are basically consistent on the premise of ensuring the structural integrity, and the distance between the graphene sheets is 2-3 nm; in addition, the interaction strength between carbon atoms and water molecules in the graphene is fixed to be 0.13Kcal/mol, and the interaction strength between matrix plane atoms and water molecules is selected within 0.13-20.00Kcal/mol, so that different patterned gap surface energy configurations are obtained.
Further, in the step 2), the initial setting of parameters, the type of matrix elements and the crystal structure can be changed, and the SW potential function is suitable for describing the interaction between coarse-grained water molecules and the matrix and graphene, and is expressed in the following specific form:
in the formula, i, j and k represent three interacting particles, and epsilon is an energy parameter which represents the interaction strength among atoms; sigma is a distance parameter, represents the truncation radius of the interatomic action, and gamma represents the interatomic interaction strength in the three body potentials; thetaijkIs the angle formed by three particles i, j and k, theta0ijkIs the angle formed by three atoms of a water molecule; r represents the distance between two atoms, a is the truncation radius, and the remainder Aij、BijParameters such as lambda, p, q and the like are dimensionless constants. Wherein phi2Describing two body potential energies,. phi3Describing the energy of the three body potentials, and E is the total energy of the system. The total energy of the system, E, is equal to the sum of the two-potential energy and the three-potential energy, for the problem of non-uniform nucleation of the patterned surface in contact with water, the interaction between water molecules is described by the three-potential, the interaction between water molecules and atoms of the plane of the matrix is described by the two-potential, and likewise, the interaction between water molecules and graphene carbon atoms is described by the two-potential; because the positions of the matrix and the graphene sheet are fixed, action potentials among matrix atoms, among graphene carbon atoms and between the matrix and the carbon atoms do not need to be set, and the calculated amount is greatly reduced. When different matrix atoms are adopted, the potential function values of the water molecules and the matrix atoms can be correspondingly changed, and the control can be specifically carried out by endowing different interaction strengths with the E value.
Further, the unit cell parameter values of the matrix plane also need to be set as required when the model is established in the step 1); in the step 1), the size and arrangement of the graphene sheets on the plane of the substrate can be set on the premise of meeting periodic boundary conditions when a model is established, so that different patterned surface morphologies are obtained; in addition, in the step 3), the initial relaxation temperature, the heat preservation temperature, the cooling starting and ending temperature and the cooling speed can be automatically set in the in file; meanwhile, the output time step and the output state information column can be set through commands; the cooling speed is generally between 0.1K/ns and 1.0K/ns, and the system cooling range is from the initial room temperature to any value within 180K to 200K.
The equilibrium relaxation time set in step 3) needs to be changed along with the relaxation temperature, and when the temperature is higher, the relaxation time needs to be prolonged, and when the temperature is lower, the relaxation time is shortened.
In the step 5), the judgment of the water/ice phase and the judgment of the ice type are both executed by the built-in function of the OVITO software, each ice type can automatically adjust the phase display color for distinguishing, and the number of molecules of each phase is reflected in a statistical module of the software.
In the step 7), the lower the icing temperature is, the longer the icing time is, and the better the inhibition capability of the patterned surface on icing is.
Example 2
The method for constructing the patterned surface with the anti-icing performance based on the molecular dynamics comprises the following steps:
1) a metal aluminum matrix plane-single-layer graphene surface configuration and water contact model is established based on molecular dynamics simulation software LAMMPS. A three-dimensional periodic box with the size of 9.74nm multiplied by 9.76nm is adopted, an infinitely long aluminum plane substrate with the thickness of 3 atomic layers is firstly established in an XY plane, a (100) crystal face is cut, and then graphene sheets are horizontally placed on the plane of the substrate. The single-layer size of the graphene sheet is 2.85nm multiplied by 3.27nm, the sheet spacing is 2nm in the x direction, 1.5nm in the y direction, and the distance between the graphene sheet and the plane of the substrate is 0.6nm and is uniformly distributed on the plane. After the patterned surface is established, the atomic coordinates of the substrate and the graphene sheet are fixed. 6189 water molecules are generated on the patterned surface; the patterned surface structure model is shown in FIG. 2;
2) performing initialization preparation and parameter setting on the model in the step 1) based on molecular dynamics simulation software LAMMPS. The method comprises the following specific steps: and (3) representing the interaction between water and the atoms on the patterned surface by adopting an SW coarse graining potential function, and determining potential function parameters according to a simulation system. Wherein, the action parameters among the water molecules are as follows: e is 6.189Kcal/mol,
the remaining dimensionless parameters are: a is 1.80, λ is 23.15, γ is 1.20, cos θ is 0.333333, a is 7.04955, B is 0.60222, p is 4.0, and q is 0.0; and the action parameters between the water and the matrix aluminum plane are as follows: e is 0.5Kcal/mol,
the action parameters between water and graphene carbon atoms are as follows: e is 0.13Kcal/mol,
setting the system temperature at 290K, selecting an NVT ensemble, and setting the integration step length as 1 fs;
3) and (3) performing kinetic thermal insulation relaxation on the system initial state model set in the step 2) based on molecular dynamics simulation software LAMMPS. The relaxation temperature is 290K, and 200ps relaxation process is carried out; the system gradually reaches equilibrium in the relaxation process, and the energy is reduced. Outputting the energy, temperature, density, pressure, volume, time schedule and other information of the system every 5000 steps by utilizing a thermo command;
4) performing dynamic cooling on the equilibrium state model obtained in the step 3) based on molecular dynamics simulation software LAMMPS; setting the initial temperature of cooling to 290K, the final temperature to 200K, the cooling speed to 0.9K/ns, the time not longer to 5fs, and the cooling process to 100ns in total. Outputting the energy, temperature, density, pressure, volume, time schedule and other information of the system every 5000 steps by utilizing a thermo command; outputting the coordinates of all atoms in the system under the state point every 1000 steps by using a dump command;
5) loading the system cooling track file obtained in the step 4) into visual software OVITO, displaying hydrogen bond connection among all water molecules in the system by using the Create bonds function in the software, and cutting off the radius of the system cooling track file to be
Identifying the structural environment, liquid water, cubic ice and hexagonal ice molecules and the middle of atoms in the system under each state point by using the identity Diamond structure functionThe transition state molecules appear in different colors; as shown in fig. 3, the number of molecules of the two ice forms is plotted against time;
6) outputting a statistical file of each structural state atom in the system frame by using a software statistical module, respectively drawing a cubic ice molecule, a hexagonal ice molecule and a change curve of the total number of the ice molecules along with the temperature of the system by using Origin software after file data are arranged, and taking the temperature at which the number of the ice molecules obviously rises as the ice starting time, wherein the ice time is 97.8ns, and the ice temperature is 201.98K; the icing completion time, which is the icing completion time, is 100.9ns, and the ice molecule number tends to be flat and the temperature which starts to be constant is taken as the icing completion time; FIG. 4 shows the number of molecules frozen as a function of time; FIG. 5 is a schematic representation of a surface icing process;
7) in this example, nucleation of ice nuclei is started at the gap positions of the patterned surface, the water icing temperature on the patterned surface is 201.98K, the icing time is 97.8ns, and the cubic ice content in ice molecules is 18.68%.
Example 3
The method for constructing the patterned surface with the anti-icing performance based on the molecular dynamics comprises the following steps:
1) a metal aluminum matrix plane-single-layer graphene surface configuration and water contact model is established based on molecular dynamics simulation software LAMMPS. A three-dimensional periodic box with the size of 9.74nm multiplied by 9.76nm is adopted, an infinitely long aluminum plane substrate with the thickness of 3 atomic layers is firstly established in an XY plane, a (100) crystal face is cut, and then graphene sheets are horizontally placed on the plane of the substrate. The single-layer size of the graphene sheet is 2.85nm multiplied by 3.27nm, the sheet spacing is 2nm in the x direction, 1.5nm in the y direction, and the distance between the graphene sheet and the plane of the substrate is 0.6nm and is uniformly distributed on the plane. After the patterned surface is established, the atomic coordinates of the substrate and the graphene sheet are fixed. 6189 water molecules are generated on the patterned surface;
2) performing initialization preparation and parameter setting on the model in the step 1) based on molecular dynamics simulation software LAMMPS. The method comprises the following specific steps: using SW coarse grainAnd (3) representing the interaction between water and the atoms on the patterned surface by the potential function, and determining potential function parameters according to a simulation system. Wherein, the action parameters among the water molecules are as follows: e is 6.189Kcal/mol,
the remaining dimensionless parameters are: a is 1.80, λ is 23.15, γ is 1.20, cos θ is 0.333333, a is 7.04955, B is 0.60222, p is 4.0, and q is 0.0; and the action parameters between the water and the matrix aluminum plane are as follows: e is 1.0Kcal/mol,
the action parameters between water and graphene carbon atoms are as follows: e is 0.13Kcal/mol,
setting the system temperature at 290K, selecting an NVT ensemble, and setting the integration step length as 1 fs;
3) and (3) performing kinetic thermal insulation relaxation on the system initial state model set in the step 2) based on molecular dynamics simulation software LAMMPS. The relaxation temperature is 290K, and 200ps relaxation process is carried out; the system gradually reaches equilibrium in the relaxation process, and the energy is reduced. Outputting the energy, temperature, density, pressure, volume, time schedule and other information of the system every 5000 steps by utilizing a thermo command;
4) performing dynamic cooling on the equilibrium state model obtained in the step 3) based on molecular dynamics simulation software LAMMPS; setting the initial temperature of cooling to 290K, the final temperature to 200K, the cooling speed to 0.9K/ns, the time not longer to 5fs, and the cooling process to 100ns in total. Outputting the energy, temperature, density, pressure, volume, time schedule and other information of the system every 5000 steps by utilizing a thermo command; outputting the coordinates of all atoms in the system under the state point every 1000 steps by using a dump command;
5) loading the system cooling track file obtained in the step 4) into visual software OVITO, displaying hydrogen bond connection among all water molecules in the system by using the Create bonds function in the software, and cutting off the radius of the system cooling track file to be
Identifying the structural environment of atoms in the system under each state point by using the identity diamond structure function, wherein liquid water, cubic ice and hexagonal ice molecules and intermediate transition state molecules are displayed in different colors;
6) outputting a statistical file of each structural state atom in the system frame by using a software statistical module, respectively drawing a cubic ice molecule, a hexagonal ice molecule and a change curve of the total number of the ice molecules along with the temperature of the system by using Origin software after file data are arranged, and taking the temperature at which the number of the ice molecules obviously rises as the ice starting time, wherein the ice time is 88.3ns, and the ice temperature is 210.53K; the icing completion time, which is the icing completion time, is 100.9ns, and the ice molecule number tends to be flat and the temperature which starts to be constant is taken as the icing completion time;
7) in the example, the ice nuclei begin to nucleate at the first position on the graphene sheet on the patterned surface, the water icing temperature on the patterned surface is 201.98K, the icing time is 92.1ns, and the cubic ice content in ice molecules is 42.20%.
Example 4
The method for constructing the patterned surface with the anti-icing performance based on the molecular dynamics comprises the following steps:
1) a metal aluminum matrix plane-single-layer graphene surface configuration and water contact model is established based on molecular dynamics simulation software LAMMPS. A three-dimensional periodic box with the size of 9.74nm multiplied by 9.76nm is adopted, an infinitely long aluminum plane substrate with the thickness of 3 atomic layers is firstly established in an XY plane, a (100) crystal face is cut, and then graphene sheets are horizontally placed on the plane of the substrate. The single-layer size of the graphene sheet is 2.85nm multiplied by 3.27nm, the sheet spacing is 2nm in the x direction, 1.5nm in the y direction, and the distance between the graphene sheet and the plane of the substrate is 0.6nm and is uniformly distributed on the plane. After the patterned surface is established, the atomic coordinates of the substrate and the graphene sheet are fixed. 6189 water molecules are generated on the patterned surface;
2) based on the model in the step 1) of the LAMMPS simulation softwareInitialization preparation and parameter setting are performed. The method comprises the following specific steps: and (3) representing the interaction between water and the atoms on the patterned surface by adopting an SW coarse graining potential function, and determining potential function parameters according to a simulation system. Wherein, the action parameters among the water molecules are as follows: e is 6.189Kcal/mol,
the remaining dimensionless parameters are: a is 1.80, λ is 23.15, γ is 1.20, cos θ is 0.333333, a is 7.04955, B is 0.60222, p is 4.0, and q is 0.0; and the action parameters between the water and the matrix aluminum plane are as follows: e is 6.0Kcal/mol,
the action parameters between water and graphene carbon atoms are as follows: e is 0.13Kcal/mol,
setting the system temperature at 290K, selecting an NVT ensemble, and setting the integration step length as 1 fs;
3) and (3) performing kinetic thermal insulation relaxation on the system initial state model set in the step 2) based on molecular dynamics simulation software LAMMPS. The relaxation temperature is 290K, and 200ps relaxation process is carried out; the system gradually reaches equilibrium in the relaxation process, and the energy is reduced. Outputting the energy, temperature, density, pressure, volume, time schedule and other information of the system every 5000 steps by utilizing a thermo command;
4) performing dynamic cooling on the equilibrium state model obtained in the step 3) based on molecular dynamics simulation software LAMMPS; setting the initial temperature of cooling to 290K, the final temperature to 200K, the cooling speed to 0.9K/ns, the time not longer to 5fs, and the cooling process to 100ns in total. Outputting the energy, temperature, density, pressure, volume, time schedule and other information of the system every 5000 steps by utilizing a thermo command; outputting the coordinates of all atoms in the system under the state point every 1000 steps by using a dump command;
5) loading the system cooling track file obtained in the step 4) into visual software OVITO, displaying hydrogen bond connection among all water molecules in the system by using the Create bonds function in the software, and cutting offRadius of
Identifying the structural environment of atoms in the system under each state point by using the identity diamond structure function, wherein liquid water, cubic ice and hexagonal ice molecules and intermediate transition state molecules are displayed in different colors;
6) outputting a statistical file of each structural state atom in the system frame by using a software statistical module, respectively drawing a cubic ice molecule, a hexagonal ice molecule and a change curve of the total number of the ice molecules along with the temperature of the system by using Origin software after file data are arranged, and taking the temperature at which the number of the ice molecules obviously rises as the ice starting time, wherein the ice time is 90.3ns, and the ice temperature is 208.73K; the icing completion time, which is the icing completion time, is 94.0ns, and the ice molecule number tends to be flat and the temperature which starts to be constant is taken as the icing completion time;
7) in the example, the ice nuclei begin to nucleate at the gap position of the patterned surface, the water icing temperature on the patterned surface is 208.73K, the icing time is 90.3ns, the cubic ice content in ice molecules is 33.08%, compared with the icing process on a pure aluminum substrate, the icing temperature is lower, the icing time is prolonged, and the nucleation of the ice on the surface is delayed compared with that of the surface of the pure aluminum substrate;
example 5
The method for constructing the patterned surface with the anti-icing performance based on the molecular dynamics comprises the following steps:
1) a metal aluminum matrix plane-single-layer graphene surface configuration and water contact model is established based on molecular dynamics simulation software LAMMPS. A three-dimensional periodic box with the size of 9.74nm multiplied by 9.76nm is adopted, an infinitely long aluminum plane substrate with the thickness of 3 atomic layers is firstly established in an XY plane, a (100) crystal face is cut, and then graphene sheets are horizontally placed on the plane of the substrate. The single-layer size of the graphene sheet is 2.85nm multiplied by 3.27nm, the sheet spacing is 2nm in the x direction, 1.5nm in the y direction, and the distance between the graphene sheet and the plane of the substrate is 0.6nm and is uniformly distributed on the plane. After the patterned surface is established, the atomic coordinates of the substrate and the graphene sheet are fixed. 6189 water molecules are generated on the patterned surface;
2) performing initialization preparation and parameter setting on the model in the step 1) based on molecular dynamics simulation software LAMMPS. The method comprises the following specific steps: and (3) representing the interaction between water and the atoms on the patterned surface by adopting an SW coarse graining potential function, and determining potential function parameters according to a simulation system. Wherein, the action parameters among the water molecules are as follows: e is 6.189Kcal/mol,
the remaining dimensionless parameters are: a is 1.80, λ is 23.15, γ is 1.20, cos θ is 0.333333, a is 7.04955, B is 0.60222, p is 4.0, and q is 0.0; and the action parameters between the water and the matrix aluminum plane are as follows: e is 2.0Kcal/mol,
the action parameters between water and graphene carbon atoms are as follows: e is 0.13Kcal/mol,
setting the system temperature at 290K, selecting an NVT ensemble, and setting the integration step length as 1 fs;
3) and (3) performing kinetic thermal insulation relaxation on the system initial state model set in the step 2) based on molecular dynamics simulation software LAMMPS. The relaxation temperature is 290K, and 200ps relaxation process is carried out; the system gradually reaches equilibrium in the relaxation process, and the energy is reduced. Outputting the energy, temperature, density, pressure, volume, time schedule and other information of the system every 5000 steps by utilizing a thermo command;
4) performing dynamic cooling on the equilibrium state model obtained in the step 3) based on molecular dynamics simulation software LAMMPS; setting the initial temperature of cooling to 290K, the final temperature to 200K, the cooling speed to 0.9K/ns, the time not longer to 5fs, and the cooling process to 100ns in total. Outputting the energy, temperature, density, pressure, volume, time schedule and other information of the system every 5000 steps by utilizing a thermo command; outputting the coordinates of all atoms in the system under the state point every 1000 steps by using a dump command;
5) loading the system cooling track file obtained in the step 4) into visual software OVITO, and utilizing Cre in the softwareThe ate bonds function shows hydrogen bond connection among all water molecules in the system, and the truncation radius is
Identifying the structural environment of atoms in the system under each state point by using the identity diamond structure function, wherein liquid water, cubic ice and hexagonal ice molecules and intermediate transition state molecules are displayed in different colors;
6) outputting a statistical file of each structural state atom in the system frame by using a software statistical module, respectively drawing a cubic ice molecule, a hexagonal ice molecule and a change curve of the total number of the ice molecules along with the temperature of the system by using Origin software after file data are arranged, and taking the temperature at which the number of the ice molecules obviously rises as the ice starting time, wherein the ice time is 91.2ns, and the ice temperature is 207.92K; the number of ice molecules tends to be flat and the icing completion time, which is the starting constant temperature, is 93.3 ns;
7) in the example, the ice nuclei begin to nucleate at the gap positions of the patterned surface, the water icing temperature on the patterned surface is 207.92K, the icing time is 91.2ns, and the cubic ice content in ice molecules is 57.94%, which shows that compared with the surface of a pure aluminum substrate, the patterned surface in the example has close icing temperature and no obvious difference in icing time, and the patterned surface in the example has no obvious icing inhibiting capability.
Example 6
The method for constructing the patterned surface with the anti-icing performance based on the molecular dynamics comprises the following steps:
1) a metal aluminum matrix plane-single-layer graphene surface configuration and water contact model is established based on molecular dynamics simulation software LAMMPS. A three-dimensional periodic box with the size of 12.03nm multiplied by 12.15nm is adopted, an infinitely long aluminum plane matrix with the thickness of 3 atomic layers is firstly established in an XY plane, a (100) crystal face is cut, and then graphene sheets are horizontally placed on the plane of the matrix. The single-layer size of the graphene sheet is 3.06nm multiplied by 3.54nm, the sheet spacing is 3nm in the x direction, 2.6nm in the y direction, and the distance between the graphene sheet and the plane of the substrate is 0.6nm and is uniformly distributed on the plane. After the patterned surface is established, the atomic coordinates of the substrate and the graphene sheet are fixed. 9606 water molecules were generated on the patterned surface;
2) performing initialization preparation and parameter setting on the model in the step 1) based on molecular dynamics simulation software LAMMPS. The method comprises the following specific steps: and (3) representing the interaction between water and the atoms on the patterned surface by adopting an SW coarse graining potential function, and determining potential function parameters according to a simulation system. Wherein, the action parameters among the water molecules are as follows: e is 6.189Kcal/mol,
the remaining dimensionless parameters are: a is 1.80, λ is 23.15, γ is 1.20, cos θ is 0.333333, a is 7.04955, B is 0.60222, p is 4.0, and q is 0.0; and the action parameters between the water and the matrix aluminum plane are as follows: e is 1.0Kcal/mol,
the action parameters between water and graphene carbon atoms are as follows: e is 0.13Kcal/mol,
setting the system temperature at 290K, selecting an NVT ensemble, and setting the integration step length as 1 fs;
3) and (3) performing kinetic thermal insulation relaxation on the system initial state model set in the step 2) based on molecular dynamics simulation software LAMMPS. The relaxation temperature is 290K, and 200ps relaxation process is carried out; the system gradually reaches equilibrium in the relaxation process, and the energy is reduced. Outputting the energy, temperature, density, pressure, volume, time schedule and other information of the system every 5000 steps by utilizing a thermo command;
4) performing dynamic cooling on the equilibrium state model obtained in the step 3) based on molecular dynamics simulation software LAMMPS; setting the initial temperature of cooling to 290K, the final temperature to 200K, the cooling speed to 0.9K/ns, the time not longer to 5fs, and the cooling process to 100ns in total. Outputting the energy, temperature, density, pressure, volume, time schedule and other information of the system every 5000 steps by utilizing a thermo command; outputting the coordinates of all atoms in the system under the state point every 1000 steps by using a dump command;
5) in visual software OVITOEntering the system cooling track file obtained in the step 4), and displaying hydrogen bond connection among all water molecules in the system by using the Create bonds function in the software, wherein the truncation radius is
Identifying the structural environment of atoms in the system under each state point by using the identity diamond structure function, wherein liquid water, cubic ice and hexagonal ice molecules and intermediate transition state molecules are displayed in different colors;
6) outputting a statistical file of each structural state atom in the system frame by using a software statistical module, respectively drawing a cubic ice molecule, a hexagonal ice molecule and a change curve of the total number of the ice molecules along with the temperature of the system by using Origin software after file data are arranged, and taking the temperature at which the number of the ice molecules obviously rises as the ice starting time, wherein the ice time is 78.1ns, and the ice temperature is 219.71K; the icing completion time which is the icing completion time and is the temperature at which the number of the ice molecules tends to be flat and which starts to be constant is 85 ns;
7) in the example, the ice nuclei begin to nucleate at the gap positions of the patterned surface, the water icing temperature on the patterned surface is 219.71K, the icing time is 78.1ns, and the cubic ice content in ice molecules is 34.00%, which shows that compared with the pure aluminum substrate surface, the patterned surface in the example has close icing temperature and no obvious difference in icing time, and the patterned surface in the example has no obvious icing inhibiting capability. However, in this example, the size of the patterned surface configuration is enlarged to 3nm, and the icing retarding capability is greatly reduced compared with the 2nm patterned surface configuration, which shows that the size of the surface gap configuration is very important for the icing inhibiting capability of the patterned surface.
The foregoing description of specific embodiments of the present invention has been presented. It is to be understood that the present invention is not limited to the specific embodiments described above, and that various changes and modifications may be made by one skilled in the art within the scope of the appended claims without departing from the spirit of the invention.
Claims (10)
1. The patterned surface construction method with the anti-icing performance based on the molecular dynamics is characterized by comprising the following steps of:
1) establishing graphene nanosheet-matrix planes with different sizes and distribution conditions and a basic model of the graphene nanosheet-matrix planes and water based on molecular dynamics simulation software LAMMPS;
2) initializing the model established in the step 1) based on molecular dynamics simulation software LAMMPS;
3) performing kinetic thermal insulation relaxation on the system initial state model set in the step 2) based on molecular dynamics simulation software LAMMPS;
4) performing dynamic cooling on the equilibrium state model obtained in the step 3) based on molecular dynamics simulation software LAMMPS;
5) reading dump file result data obtained in the step 4) through open source visualization software to obtain a real-time coordinate atomic image of the system;
6) exporting the number of atoms in each structural state in the system through a statistical module in open source visualization software, sorting file data and drawing a statistical curve by using drawing software to obtain a relational graph between the number of ice particles in the system and temperature change;
7) evaluating the icing inhibiting performance of the patterned surface configuration by using the icing temperature, the icing starting and ending time, the water molecule structure state and the ice type obtained in the steps 5) and 6).
2. The method for constructing a patterned surface with anti-icing property based on molecular dynamics as claimed in claim 1, wherein the step 1) specifically comprises: adopting a three-dimensional periodic box, firstly establishing a substrate plane with infinite length and four atomic layer thicknesses on an XY axis, controlling the size of a graphene sheet and fixing the graphene sheet on the substrate plane, fixing the distance between the graphene sheet and the substrate plane, controlling the distribution of the graphene sheet on the substrate plane to be uniform, and fixing the distance between the graphene sheets to obtain a patterned surface; fixing all atomic coordinates of the whole patterning surface, placing water molecules on the surface of the patterning surface, ensuring that the water molecules and the patterning surface are kept within a truncation radius, and performing energy minimization setting.
3. The method for constructing a patterned surface with anti-icing performance based on molecular dynamics as claimed in claim 2, wherein in the step 1), graphene nano sheets with different sizes and distribution states are established on a substrate plane: the element types and crystal face parameters of the substrate plane material can be selected automatically; the arrangement distribution of the graphene sheets is periodic, the size of the graphene sheets is controlled to be 2-3nm according to requirements, the length and the width of the graphene sheets are basically consistent on the premise of ensuring the structural integrity, and the distance between the graphene sheets is 2-3 nm; in addition, the interaction strength between carbon atoms and water molecules in the graphene is fixed to be 0.13Kcal/mol, and the interaction strength between matrix plane atoms and water molecules is selected within 0.13-20.00Kcal/mol, so that different patterned gap surface energy configurations are obtained.
4. The method for constructing a patterned surface with anti-icing performance based on molecular dynamics as claimed in claim 1, wherein the specific steps of initialization preparation in the step 2) are as follows: firstly, giving atomic mass and particle initial speed, describing the interaction between water and substrate plane atoms and carbon atoms in graphene by adopting an SW coarse graining potential function, setting the whole system at 290K-298K, selecting an ensemble as NVT, and automatically selecting an integration time step.
5. The method for constructing the patterned surface with the anti-icing performance based on the molecular dynamics as claimed in claim 4, wherein in the step 2), the initial setting of the parameters, the matrix element type and the crystal structure can be changed, and the SW potential function is suitable for describing the interaction between the coarse-grained water molecules and the matrix and the graphene, and is expressed in the following specific forms:
in the formula, i, j and k represent three interacting particles, and epsilon is an energy parameter which represents the interaction strength among atoms; sigma is a distance parameter, represents the truncation radius of the interatomic action, and gamma represents the interatomic interaction strength in the three body potentials; thetaijkIs the angle formed by three particles i, j and k, theta0ijkIs the angle formed by three atoms of a water molecule; r represents the distance between two atoms, a is the truncation radius, and the remaining parameters: a. theij、Bijλ, p and q are all dimensionless constants, where Φ2Describing two body potential energies,. phi3Describing the energy of the three body potentials, and E is the total energy of the system.
6. The method for constructing a patterned surface with anti-icing property based on molecular dynamics as claimed in claim 1, wherein the step 3) is specifically as follows: and in the heat preservation state, setting a state point every other fixed time step, outputting the energy, temperature, density, pressure, volume and time schedule of the system under each state point in real time by using a thermo command in the in file, and automatically recording information in a log file.
7. The method for constructing a patterned surface with anti-icing performance based on molecular dynamics as claimed in claim 1, wherein in the step 4), the initial temperature of cooling is set as the system temperature set in the step 2), the final temperature is less than or equal to 200K, and the cooling speed is determined by the total time step of the cooling process; meanwhile, setting a state point every fixed time step, outputting the energy, temperature, density, pressure, volume and time schedule of the system under each state point in real time by using a thermo command in the in file, and automatically recording information in a log file; the coordinates of all atoms in the system at each state point are output using dump commands.
8. The method for constructing the patterned surface with the anti-icing performance based on the molecular dynamics as claimed in claim 1, wherein the open source visualization software in the steps 5) and 6) is OVITO software.
9. The method for constructing the patterned surface with the anti-icing performance based on the molecular dynamics as claimed in claim 7, wherein in the step 5), hydrogen bond connection is displayed among all water molecules in a system by using a Create bonds function in software, and a truncation radius is selected automatically; and then, identifying the structure of atoms in the system by using the identity diamond structure function, automatically judging the icing condition of water molecules, and displaying the water molecules/ice molecules in each structure environment as different colors to obtain the differentiation of hexagonal ice, cubic ice and transition state ice structures between the hexagonal ice and the cubic ice.
10. The method for constructing a patterned surface with anti-icing property based on molecular dynamics as claimed in claim 1, wherein the unit cell parameter values of the substrate plane are also set as required when the model is established in step 1); in the step 1), the size and arrangement of the graphene sheets on the plane of the substrate can be set on the premise of meeting periodic boundary conditions when a model is established, so that different patterned surface morphologies are obtained; the initial relaxation temperature and the heat preservation temperature in the step 3), and the cooling start and end temperature and the cooling speed in the step 4) can be automatically set in an in file; and meanwhile, the output time step and the output state information column can be set through commands.
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