CN109711094A - A kind of evaluation method based on molecular dynamics simulation microstructural surfaces deicing properties - Google Patents
A kind of evaluation method based on molecular dynamics simulation microstructural surfaces deicing properties Download PDFInfo
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Abstract
The invention discloses a kind of evaluation methods based on molecular dynamics simulation microstructural surfaces deicing properties, this method is by molecule power theory and simulation calculation software, establish the heterogeneous Nucleation Model that different shape micro-structure surface is contacted with water, the great nucleation rate of computational requirements is avoided to calculate, to the freezing temperature of water, freezing time carries out simulation calculation, influence based on simulation result evaluation microstructure aspects forming core icing complexity heterogeneous for water, to explain icing nucleating mechanism from molecular level, reduce the consumption of actual experiment trial-and-error method, the modified experimental exploring for reaching anti-freeze effect of surface microstructure can be utilized for various expectations, process optimization and product development provide theories integration.
Description
Technical field
The invention belongs to material surface property assessment technique fields, are related to a kind of based on molecular dynamics simulation microstructure
The evaluation method of surface deicing properties.Molecular dynamics simulation assessment method provided by the present invention is intended to efficiently anti-freeze
The microstructure design on surface provides theoretical direction.
Background technique
Icing is a kind of common natural phenomena, but under the conditions of certain special industries, icing can bring serious peace
It endangers entirely, such as engine blade, mechanical bearing, freezing in transmission electric wire will lead to extremely serious accident, how avoid spy
Icing phenomenon under different operating condition is current rather important research topic.
Material surface microstructure has a very important influence for condensation freezing process, major embodiment both ways:
On the one hand, water needs first to soak matrix surface in matrix surface icing, and the special microstructure in surface can exist air " block "
Inside configuration, these air can be effectively isolated boiled water and matrix, so that solid-liquid contact area reduces, contact angle increases, shadow
Wet processes of the Xiangshui County on matrix, to inhibit the generation of icing forming core.On the other hand, the angle of microstructure itself and song
The geometrical factors such as rate also will affect forming core freezing process of the water in microstructure.Biggish curvature, the factors such as special angle
The forming core of hydrone will be inhibited to freeze, differentiate and design the microstructure for effectively forming core being inhibited to freeze and anti-freeze technology is led
The exploration in domain is most important.
Existing experimental method can construct a large amount of different microstructures by trial-and-error method, detect their anti-caking one by one
Ice performance, to obtain certain law.But trial-and-error method needs a large amount of time cost and material cost, and can not be exhaustive various
Morphology.And experiment can not capture correlation circumstance when icing forming core occurs, when Germicidal efficacy is to icing phenomenon,
Forming core freezes early to be started in fact.It is, thus, sought for new theoretical study method.
Molecular Dynamics method is to be more nearly things essence from molecular level observation analysis problem, be easy to catch due to it
The minor change of things is caught, and does not need to expend actual resource, is increasingly becoming a kind of important research method.Due to forming core
It is a random process, although molecular dynamics technology can calculate nucleation rate by statistical method, needs to expend a large amount of
Time and computing resource.
Summary of the invention
The purpose of the present invention is to provide a kind of commenting based on molecular dynamics simulation microstructural surfaces deicing properties
Valence method provides theoretical direction to the design to anti-freeze surface microstructure.
Technical solution:
A kind of evaluation method based on molecular dynamics simulation microstructural surfaces deicing properties, comprising the following steps:
1) contact mould of the matrix surface different shape micro-structure with water is established based on Molecular Dynamics software LAMMPS
Type；Using three-dimensional periodic box, the certain planar substrates of endless, thickness are established on XY axis first, then in planar substrates
Upper building regular array micro-structure, the shape and size for controlling micro-structure top and bottom obtain the micro-structure of specific shape, fixed simultaneously
Adopted microstructure height and spacing；After micro-structure creation, the atomic coordinates of fixing base and micro-structure；Moisture is generated in micro-structure
Son guarantees that hydrone and matrix distance are maintained in truncation radius, and carries out energy and minimize setting；
2) initialization preparation is carried out to the model in step 1) based on Molecular Dynamics software LAMMPS；Specific steps
Are as follows: imparting atomic mass and particle initial velocity first characterize the phase between water and matrix atom using SW coarse potential function
System is in room temperature, several nanoseconds of balance relaxation is carried out under an atmospheric pressure, assemblage is selected as NPT assemblage, integration step by interaction
Length can be selected voluntarily, and system is made to reach balance, and density is reasonable；
3) cooling dynamics is carried out to the balance states model that step 2) obtains based on Molecular Dynamics software LAMMPS
Relaxation；At one atm, set temperature is from 298k even variation to 200k or following temperature, cooling rate can be because of accuracy
Depending on, a state point is set every fixed step size, the moisture subcoordinate of each state point is exported using dump order；
4) low-temperature balance state is carried out to the balance states model that step 2) obtains based on Molecular Dynamics software LAMMPS
Dynamics relaxation；At one atm, holding temperature is set, state dynamics relaxation is balanced；It is set every fixed step size
One state point exports the moisture subcoordinate of each state point using dump order；
5) data result that cooling dynamic process obtains is read using shell script, determines the icing feelings of each molecule
Condition, and export the icing molecular amounts of each state point；It is mapped after obtaining data using origin software, obtains icing population
Relational graph between temperature change, the temperature for taking icing molecular amounts to start obviously to rise is as freezing temperature；
6) data result that low-temperature balance state dynamics relaxation obtains is read, the icing of each molecule is determined using Q6 criterion
Situation, and export the icing molecular amounts of each state point；It is mapped after obtaining data using origin software, obtains icing molecule
Relational graph between several and time change, the temperature for taking icing molecular amounts to start obviously to rise is as freezing time；
7) using step 5), 6) freezing temperature obtained and freezing time data, evaluation microstructure aspects inhibit icing
The superiority and inferiority of energy.
The evaluation method, in step 1), establish the model that different micro-structures are contacted with water: micro-structure is periodically
Array structure controls microstructural shape and size, and the distance between microstructure height and single microstructure are according to demand
Definition, is highly set to 1nm-4nm, spacing is set to 1nm-4nm；The shape of micro-structure is rotary table, cube, one of terrace with edge.
The evaluation method, in step 2), parameter initialization setting, matrix element type be can change, SW gesture letter
Number is suitable for describing the interaction of coarse hydrone and matrix, specific manifestation form are as follows:
ε is energy parameter in formula, characterizes the interaction strength between atom；σ is distance parameter, characterizes truncation radius；θ
For three atom angulations in water；R indicates the distance between two atoms；Remaining parameter is nondimensional constant.Wherein Φ2
Two-body potential energy, Φ are described3Three-body potential energy is described, system gross energy E is equal to the adduction of two-body potential energy and three-body potential energy,
For the heterogeneous forming core problem that micro-structure is contacted with water, the interaction between hydrone is described by three body postures, and water and matrix are former
Interaction between son is described by two body potential, since matrix atom is fixed, does not then have to the setting interatomic effect gesture of matrix, to subtract
Few calculation amount；Since matrix atom is different, the potential function value of hydrone and matrix atom be would also vary from, and can specifically pass through tax
Give the element species that different ε values changes matrix.
The evaluation method, in step 3), cooling rate, cooling range can voluntarily be set with output time step
It is fixed.Cooling rate generally between 0.1k/ns-1k/ns, cool down range from room temperature to 200k near arbitrary value.
The evaluation method, in step 4), the equilibrium temperature of setting can be set as arbitrary temp below freezing,
230k is preferably selected, soaking time needs change with holding temperature, and when temperature is higher, soaking time needs to extend, and temperature is lower
When soaking time shorten.
The evaluation method, in step 5), freezing temperature is that icing molecule amount terminates to shake, and starts obvious rise
Temperature.
The evaluation method, in step 6), freezing time is that icing molecule amount terminates to shake, and starts obvious rise
Time.
The evaluation method, in step 7), freezing temperature is lower, and freezing time is longer, and micro-structure is for icing
Rejection ability is more excellent.
It is had the advantage that using the evaluation method of material microstructure surface deicing properties of the invention
The influence of external world's unstable factor when eliminating actual experiment, can directly judge microstructure geometric parameter this from
Influence of the variable for icing complexity, avoids the wasting of resources of trial-and-error method, greatly reduces experimental cost.
Evade the huge nucleation rate of computational requirements to calculate, selects the same icing temperature that can characterize icing complexity
Degree, freezing time parameter characterize microstructural surfaces deicing properties, significantly reduce calculation amount.
Relatively reasonable analog parameter range is given, can not only guarantee to be frozen as a result, but also meter can be minimized
Calculation amount, improves operation efficiency.
Detailed description of the invention
Fig. 1 is the schematic diagram of matrix microstructure model；
Fig. 2 is the model schematic that matrix microstructure is contacted with water；
Fig. 3 is the variation relation figure of icing population and temperature；
Fig. 4 is the variation relation figure of icing population and time；
Fig. 5 is the method for the present invention flow chart；
Specific embodiment
Below in conjunction with specific embodiment, the present invention is described in detail.
Embodiment 1:
It is of the invention it is a kind of based on molecular dynamics simulation microstructural surfaces deicing properties evaluation method is as follows:
1) contact model of cylindric micro-structure and water on carbon base body is established based on Molecular Dynamics software LAMMPS.
Using three-dimensional periodic box, initially set up the endless on XY axis, with a thickness of the planar substrates of 6 atomic layers, after on matrix
Construct regular array micro-structure.Fixed micro-structure upper and lower surface is circle, and upper surface radius is 1.6nm, and following table radius surface is
1.6nm, microstructure height 1.2nm keep micro-structure cylindrical, spacing 1.5nm.Micro-structure creation after, fixing base with
The atomic coordinates of micro-structure.1000 hydrones are generated in micro-structure,
2) initialization preparation is carried out to the model in step 1) based on Molecular Dynamics software LAMMPS.Specific steps
Are as follows: the interaction between water and carbon base body atom is characterized using SW coarse potential function, potential function is determined according to simulated system
Parameter.Wherein, parameter is ε=6.189kcal/mol between hydrone,ε between water and carbon base body=
0.13kcal/mol,Remaining parameter is as follows: a=1.80, λ=23.15, γ=1.20, cos θ=- 0.333333, A
=7.04955, B=0.60222, p=4.0, q=0.0.System is in 298k, relaxation is balanced under an atmospheric pressure, is
It is comprehensive to be selected as NPT, integration step 3fs, so that system is reached balance, density is reasonable.
3) cooling dynamics is carried out to the balance model that step 2) obtains based on Molecular Dynamics software LAMMPS to relax
Henan.At one atm, set temperature changes to 200k from 298k, and cooling rate 1k/ns makes system temperature from the room 298k
Temperature at the uniform velocity drops to 200k, and the moisture subcoordinate of each state point is exported using dump order, and output step-length is 1000 steps.
4) low-temperature balance state is carried out to the balance states model that step 2) obtains based on Molecular Dynamics software LAMMPS
Dynamics relaxation.At one atm, set temperature 230k carries out 100ns equilibrium state dynamics relaxation.It is ordered using dump
The moisture subcoordinate for exporting each state point is enabled, output step-length is 1000 steps.
5) data result obtained for cooling dynamic process, using q6 criterion, (q6 space vector determines script journey
Sequence), determine the ice condition of each molecule, and export the icing molecular amounts of each state point.It is utilized after obtaining data
The mapping of origin software, obtains the relational graph between icing population and temperature change, and icing molecular amounts is taken to start on obvious
The temperature risen is as freezing temperature, freezing temperature 221k.
6) data result obtained for low-temperature balance state dynamics determines the icing of each molecule using q6 criterion criterion
Situation, and export the icing molecular amounts of each state point.It is mapped after obtaining data using origin software, obtains icing particle
Several relational graphs between time change take icing molecular amounts to start the temperature obviously risen as freezing time, when icing
Between be 89ns.(q6 criterion bibliography: Tianshu Li, Davide Donadio, Giovanna Russo, Giulia
Galli, Homogeneous ice nucleation from supercooled water [J] Phys.Chem.Chem.Phys
2011,13,19807–19813)
7) water freezing temperature is 221k, freezing time 89ns in cylindric micro-structure in this example, compared in plane base
Freezing process on body, freezing temperature is higher, and freezing time shortens, and illustrates more there there is cylindric micro-structure than planar substrates in this example
Conducive to icing forming core.
Embodiment 2:
It is of the invention it is a kind of based on molecular dynamics simulation microstructural surfaces deicing properties evaluation method is as follows:
1) contact model of round table-like micro-structure and water on carbon base body is established based on Molecular Dynamics software LAMMPS.
Using three-dimensional periodic box, initially set up the endless on XY axis, with a thickness of the planar substrates of 6 atomic layers, after on matrix
Construct regular array micro-structure.Fixed micro-structure upper and lower surface is circle, and upper surface radius is 0.4nm, and following table radius surface is
1.6nm, microstructure height 1.2nm keep micro-structure in a circular table shape, spacing 1.5nm.Micro-structure creation after, fixing base with
The atomic coordinates of micro-structure.1000 hydrones are generated in micro-structure,
2) initialization preparation is carried out to the model in step 1) based on Molecular Dynamics software LAMMPS.Specific steps
Are as follows:.Interaction between water and carbon base body atom is characterized using SW coarse potential function, gesture letter is determined according to simulated system
Number parameter.Wherein, parameter is ε=6.189kcal/mol between hydrone,ε between water and carbon base body=
0.13kcal/mol,System is in 298k, relaxation is balanced under an atmospheric pressure, assemblage is selected as NPT, product
A length of 3fs step by step, makes system reach balance, and density is reasonable.
3) cooling dynamics is carried out to the balance model that step 2) obtains based on Molecular Dynamics software LAMMPS to relax
Henan.At one atm, set temperature changes to 200k from 298k, and cooling rate 1k/ns makes system temperature from the room 298k
Temperature at the uniform velocity drops to 200k, and the moisture subcoordinate of each state point is exported using dump order, and output step-length is 1000 steps.
4) low-temperature balance state is carried out to the balance states model that step 2) obtains based on Molecular Dynamics software LAMMPS
Dynamics relaxation.At one atm, set temperature 230k carries out 120ns equilibrium state dynamics relaxation.It is ordered using dump
The moisture subcoordinate for exporting each state point is enabled, output step-length is 1000 steps.
5) data result obtained for cooling dynamic process determines the ice condition of each molecule using q6 criterion,
And export the icing molecular amounts of each state point.Obtain mapping using origin software after data, obtain icing population with
Relational graph between temperature change takes icing molecular amounts to start the temperature obviously risen as freezing temperature, and freezing temperature is
213k。
6) data result obtained for low-temperature balance state dynamics determines the icing feelings of each molecule using q6 criterion
Condition, and export the icing molecular amounts of each state point.It is mapped after obtaining data using origin software, obtains icing population
Relational graph between time change takes icing molecular amounts to start the temperature obviously risen as freezing time, freezing time
For 96ns.
7) water freezing temperature is 213k, freezing time 96ns in round table-like micro-structure in this example, compared in plane base
Freezing process on body, freezing temperature and freezing time illustrate that round table-like micro-structure is not obvious in this example without significant difference
Inhibition icing ability.
Embodiment 3:
It is of the invention it is a kind of based on molecular dynamics simulation microstructural surfaces deicing properties evaluation method is as follows:
1) contact of the cylindric microstructure aspects with water on carbon base body is established based on Molecular Dynamics software LAMMPS
Model.Using three-dimensional periodic box, initially set up the endless on XY axis, with a thickness of the planar substrates of 6 atomic layers, after in base
Regular array micro-structure is constructed on body.Fixed micro-structure in coniform, following table radius surface is 1.6nm, and microstructure height is
1.2nm, micro-structure spacing are 1.5nm.After micro-structure creation, the atomic coordinates of fixing base and micro-structure.It is raw in micro-structure
At 1000 hydrones,
2) initialization preparation is carried out to the model in step 1) based on Molecular Dynamics software LAMMPS.Specific steps
Are as follows:.Interaction between water and carbon base body atom is characterized using SW coarse potential function, gesture letter is determined according to simulated system
Number parameter.Wherein, parameter is ε=6.189kcal/mol between hydrone,ε between water and carbon base body=
0.13kcal/mol,System is in 298k, relaxation is balanced under an atmospheric pressure, assemblage is selected as NPT, product
A length of 3fs step by step, makes system reach balance, and density is reasonable.
3) cooling dynamics is carried out to the balance model that step 2) obtains based on Molecular Dynamics software LAMMPS to relax
Henan.At one atm, set temperature changes to 200k from 298k, and cooling rate 1k/ns makes system temperature from the room 298k
Temperature at the uniform velocity drops to 200k, and the moisture subcoordinate of each state point is exported using dump order, and output step-length is 1000 steps.
4) low-temperature balance state is carried out to the balance states model that step 2) obtains based on Molecular Dynamics software LAMMPS
Dynamics relaxation.At one atm, set temperature 230k carries out 150ns equilibrium state dynamics relaxation.It is ordered using dump
The moisture subcoordinate for exporting each state point is enabled, output step-length is 1000 steps.
5) data result obtained for cooling dynamic process determines the ice condition of each molecule using q6 criterion,
And export the icing molecular amounts of each state point.Obtain mapping using origin software after data, obtain icing population with
Relational graph between temperature change takes icing molecular amounts to start the temperature obviously risen as freezing temperature, and freezing temperature is
204k。
6) data result obtained for low-temperature balance state dynamics determines the icing feelings of each molecule using q6 criterion
Condition, and export the icing molecular amounts of each state point.It is mapped after obtaining data using origin software, obtains icing population
Relational graph between time change takes icing molecular amounts to start the temperature obviously risen as freezing time, freezing time
For 137ns.
7) freezing temperature is 204k, freezing time 137ns, compared in planar substrates in coniform micro-structure in this example
On freezing process, freezing temperature reduces, and freezing time extends, and illustrates in this example that coniform micro-structure has and apparent inhibits knot
Ice ability.
Embodiment 4:
It is of the invention it is a kind of based on molecular dynamics simulation microstructural surfaces deicing properties evaluation method is as follows:
1) contact of the cylindric microstructure aspects with water on carbon base body is established based on Molecular Dynamics software LAMMPS
Model.Using three-dimensional periodic box, initially set up the endless on XY axis, with a thickness of the planar substrates of 6 atomic layers, after in base
Regular array micro-structure is constructed on body.Fixed micro-structure in coniform, following table radius surface is 1.6nm, and microstructure height is
0.6nm, micro-structure spacing are 1.5nm.After micro-structure creation, the atomic coordinates of fixing base and micro-structure.It is raw in micro-structure
At 1000 hydrones,
2) initialization preparation is carried out to the model in step 1) based on Molecular Dynamics software LAMMPS.Specific steps
Are as follows:.Interaction between water and carbon base body atom is characterized using SW coarse potential function, gesture letter is determined according to simulated system
Number parameter.Wherein, parameter is ε=6.189kcal/mol between hydrone,ε between water and carbon base body=
0.13kcal/mol,System is in 298k, relaxation is balanced under an atmospheric pressure, assemblage is selected as NPT, product
A length of 3fs step by step, makes system reach balance, and density is reasonable.
3) cooling dynamics is carried out to the balance model that step 2) obtains based on Molecular Dynamics software LAMMPS to relax
Henan.At one atm, set temperature changes to 200k from 298k, and cooling rate 1k/ns makes system temperature from the room 298k
Temperature at the uniform velocity drops to 200k, and the moisture subcoordinate of each state point is exported using dump order, and output step-length is 1000 steps.
4) low-temperature balance state is carried out to the balance states model that step 2) obtains based on Molecular Dynamics software LAMMPS
Dynamics relaxation.At one atm, set temperature 230k carries out 150ns equilibrium state dynamics relaxation.It is ordered using dump
The moisture subcoordinate for exporting each state point is enabled, output step-length is 1000 steps.
5) data result obtained for cooling dynamic process determines the ice condition of each molecule using q6 criterion,
And export the icing molecular amounts of each state point.Obtain mapping using origin software after data, obtain icing population with
Relational graph between temperature change takes icing molecular amounts to start the temperature obviously risen as freezing temperature, and freezing temperature is
210k。
6) data result obtained for low-temperature balance state dynamics determines the icing feelings of each molecule using q6 criterion
Condition, and export the icing molecular amounts of each state point.It is mapped after obtaining data using origin software, obtains icing population
Relational graph between time change takes icing molecular amounts to start the temperature obviously risen as freezing time, freezing time
For 101ns.
7) freezing temperature is 210k, freezing time 101ns, compared in planar substrates in coniform micro-structure in this example
On freezing process, freezing temperature slightly reduces, and freezing time slightly extends, and illustrates that coniform micro-structure has certain in this example
Inhibition icing ability.
Embodiment 5:
The research method that micro-fluctuation shape of the invention influences deicing properties is as follows:
1) contact of the cylindric microstructure aspects with water on carbon base body is established based on Molecular Dynamics software LAMMPS
Model.Using three-dimensional periodic box, initially set up the endless on XY axis, with a thickness of the planar substrates of 6 atomic layers, after in base
Regular array micro-structure is constructed on body.Fixed micro-structure in coniform, following table radius surface is 1.6nm, and microstructure height is
0.6nm, micro-structure spacing are 2.5nm.After micro-structure creation, the atomic coordinates of fixing base and micro-structure.It is raw in micro-structure
At 1000 hydrones,
2) initialization preparation is carried out to the model in step 1) based on Molecular Dynamics software LAMMPS.Specific steps
Are as follows:.Interaction between water and carbon base body atom is characterized using SW coarse potential function, gesture letter is determined according to simulated system
Number parameter.Wherein, parameter is ε=6.189kcal/mol between hydrone,ε between water and carbon base body=
0.13kcal/mol,System is in 298k, is balanced relaxation under an atmospheric pressure, assemblage is selected as NPT,
Integration step is 3fs, and system is made to reach balance, and density is reasonable.
3) cooling dynamics is carried out to the balance model that step 2) obtains based on Molecular Dynamics software LAMMPS to relax
Henan.At one atm, set temperature changes to 200k from 298k, and cooling rate 1k/ns makes system temperature from the room 298k
Temperature at the uniform velocity drops to 200k, and the moisture subcoordinate of each state point is exported using dump order, and output step-length is 1000 steps.
4) low-temperature balance state is carried out to the balance states model that step 2) obtains based on Molecular Dynamics software LAMMPS
Dynamics relaxation.At one atm, set temperature 230k carries out 150ns equilibrium state dynamics relaxation.It is ordered using dump
The moisture subcoordinate for exporting each state point is enabled, output step-length is 1000 steps.
5) data result obtained for cooling dynamic process determines the ice condition of each molecule using q6 criterion,
And export the icing molecular amounts of each state point.Obtain mapping using origin software after data, obtain icing population with
Relational graph between temperature change takes icing molecular amounts to start the temperature obviously risen as freezing temperature, and freezing temperature is
213k。
6) data result obtained for low-temperature balance state dynamics determines the icing feelings of each molecule using q6 criterion
Condition, and export the icing molecular amounts of each state point.It is mapped after obtaining data using origin software, obtains icing population
Relational graph between time change takes icing molecular amounts to start the temperature obviously risen as freezing time, freezing time
For 95ns.
7) freezing temperature is 213k, freezing time 95ns, compared in planar substrates in coniform micro-structure in this example
On freezing process, freezing temperature and freezing time no significant difference illustrate the inhibition that coniform micro-structure does not have in this example
Icing ability.
It should be understood that for those of ordinary skills, it can be modified or changed according to the above description,
And all these modifications and variations should all belong to the protection domain of appended claims of the present invention.
Claims (8)
1. a kind of evaluation method based on molecular dynamics simulation microstructural surfaces deicing properties, which is characterized in that including
Following steps:
1) contact model of matrix surface different shape micro-structure and water is established based on Molecular Dynamics software LAMMPS；It adopts
With three-dimensional periodic box, the certain planar substrates of endless, thickness are established on XY axis first, are then constructed in planar substrates
Regular array micro-structure, the shape and size for controlling micro-structure top and bottom obtain the micro-structure of specific shape, while defining micro- knot
Structure height and spacing；After micro-structure creation, the atomic coordinates of fixing base and micro-structure；Hydrone is generated in micro-structure, is protected
Card hydrone and matrix distance are maintained in truncation radius, and are carried out energy and minimized setting；
2) initialization preparation is carried out to the model in step 1) based on Molecular Dynamics software LAMMPS；Specific steps are as follows:
Atomic mass and particle initial velocity are assigned first, and the phase interaction between water and matrix atom is characterized using SW coarse potential function
With system is in room temperature, several nanoseconds of balance relaxation are carried out under an atmospheric pressure, assemblage is selected as NPT assemblage, and integration step can
It voluntarily selectes, system is made to reach balance, density is reasonable；
3) cooling dynamics relaxation is carried out to the balance states model that step 2) obtains based on Molecular Dynamics software LAMMPS；
At one atm, set temperature is from 298k even variation to 200k or following temperature, depending on cooling rate can be because of accuracy,
A state point is set every fixed step size, the moisture subcoordinate of each state point is exported using dump order；
4) low-temperature balance state power is carried out to the balance states model that step 2) obtains based on Molecular Dynamics software LAMMPS
Learn relaxation；At one atm, holding temperature is set, state dynamics relaxation is balanced；One is set every fixed step size
State point exports the moisture subcoordinate of each state point using dump order；
5) data result that cooling dynamic process obtains is read using shell script, determines the ice condition of each molecule, and
Export the icing molecular amounts of each state point；It is mapped after obtaining data using origin software, obtains icing population and temperature
Relational graph between degree variation, the temperature for taking icing molecular amounts to start obviously to rise is as freezing temperature；
6) data result that low-temperature balance state dynamics relaxation obtains is read, the icing feelings of each molecule are determined using Q6 criterion
Condition, and export the icing molecular amounts of each state point；It is mapped after obtaining data using origin software, obtains icing molecular number
Relational graph between time change, the temperature for taking icing molecular amounts to start obviously to rise is as freezing time；
7) using step 5), 6) freezing temperature obtained and freezing time data, evaluation microstructure aspects inhibit icing performance
Superiority and inferiority.
2. evaluation method according to claim 1, it is characterised in that: in step 1), establish different micro-structures and connect with water
The model of touching: micro-structure is periodic array arrangement, controls microstructural shape and size, microstructure height and single microcosmic
The distance between structure defines according to demand, is highly set to 1nm-4nm, and spacing is set to 1nm-4nm；The shape of micro-structure is round
Platform, cube, one of terrace with edge.
3. evaluation method according to claim 1, it is characterised in that: in step 2), parameter initialization setting, matrix member
Plain type can change, and SW potential function is suitable for describing the interaction of coarse hydrone and matrix, specific manifestation form are as follows:
ε is energy parameter in formula, characterizes the interaction strength between atom；σ is distance parameter, characterizes truncation radius；θ is water
In three atom angulations；R indicates the distance between two atoms；Remaining parameter is nondimensional constant.Wherein Φ2Description
Two-body potential energy, Φ3Three-body potential energy is described, system gross energy E is equal to the adduction of two-body potential energy and three-body potential energy, for
The heterogeneous forming core problem that micro-structure is contacted with water, the interaction between hydrone is described by three body postures, between water and matrix atom
Interaction described by two body potential, since matrix atom is fixed, then do not have to setting the interatomic effect gesture of matrix, by reduce in terms of
Calculation amount；Since matrix atom is different, the potential function value of hydrone and matrix atom be would also vary from, specifically can be by assigning not
Same ε value changes the element species of matrix.
4. evaluation method according to claim 1, it is characterised in that: in step 3), cooling rate, cooling range with it is defeated
Time step can sets itself out.For cooling rate generally between 0.1k/ns-1k/ns, cooling range is attached from room temperature to 200k
Nearly arbitrary value.
5. evaluation method according to claim 1, it is characterised in that: in step 4), the equilibrium temperature of setting can be set
It is set to arbitrary temp below freezing, preferably selects 230k, soaking time needs changes with holding temperature, when temperature is higher, protect
The warm time needs to extend, and soaking time shortens when temperature is lower.
6. evaluation method according to claim 1, it is characterised in that: in step 5), freezing temperature is icing molecular number
Mesh terminates to shake, and starts the temperature obviously risen.
7. evaluation method according to claim 1, it is characterised in that: in step 6), freezing time is icing molecular number
Mesh terminates to shake, and starts the time obviously risen.
8. evaluation method according to claim 1, it is characterised in that: in step 7), freezing temperature is lower, freezing time
Longer, micro-structure is more excellent for the rejection ability of icing.
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| CN112802558A (en) * | 2021-01-29 | 2021-05-14 | 南京中科格特康科技有限公司 | Method for predicting performance of covalent organic framework for lithium extraction in salt lake based on molecular simulation |
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Cited By (5)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN112098454A (en) * | 2020-09-21 | 2020-12-18 | 哈尔滨工业大学 | Asphalt mixture freezing point determination method based on volume expansion |
| CN112098454B (en) * | 2020-09-21 | 2022-05-10 | 哈尔滨工业大学 | Asphalt mixture freezing point determination method based on volume expansion |
| CN112802558A (en) * | 2021-01-29 | 2021-05-14 | 南京中科格特康科技有限公司 | Method for predicting performance of covalent organic framework for lithium extraction in salt lake based on molecular simulation |
| CN112802558B (en) * | 2021-01-29 | 2024-01-26 | 南京中科格特康科技有限公司 | Method for predicting performance of covalent organic framework for extracting lithium from salt lake based on molecular simulation |
| CN113643763A (en) * | 2021-08-16 | 2021-11-12 | 南京航空航天大学 | Molecular dynamics-based patterned surface construction method with anti-icing performance |
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