CN106874613A - A kind of molecular dynamics simulation research method of modified polyvinilidene fluoride film - Google Patents
A kind of molecular dynamics simulation research method of modified polyvinilidene fluoride film Download PDFInfo
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- CN106874613A CN106874613A CN201710109858.5A CN201710109858A CN106874613A CN 106874613 A CN106874613 A CN 106874613A CN 201710109858 A CN201710109858 A CN 201710109858A CN 106874613 A CN106874613 A CN 106874613A
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- kynoar
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Abstract
The present invention relates to a kind of molecular dynamics simulation research method of modified polyvinilidene fluoride film, methods described comprises the following steps：According to Kynoar parameter in itself, Kynoar membrane modle is set up, set size, the grafting atom of simulated system, and set up the moisture submodel for evaluating polyvinylidene fluoride film hydrophilically.Then energy minimization treatment is carried out to the Kynoar model set up, and system is heated up, to ensure that membrane superficial tissue is neat, grafting hydrophily functional group model is then set up, then set up built-up pattern of three groups of hydrones with polyvinylidene fluoride film and dry run respectively.Finally respectively to balance after three group models carry out data analysis, contrast hydrophily.It is of the invention simple, efficiently, it is to avoid the experimental result deviation caused by operating error in experimentation, instructed for experiment carries out improving effective theory.
Description
Technical field
The present invention relates to computer simulation field, more particularly to a kind of molecular dynamics simulation of modified polyvinilidene fluoride film
Research method.
Background technology
Membrane technology is a kind of efficient, new separation skill for having intersected various subject knowledges that nearly many decades grow up
The use technology that art is film in production with research, at present, numerous areas be obtained for be widely applied and with compared with
Fast speed constantly extends.Membrane technology not only has very big value in research and technology, while also have in commercial field, it is huge
Big attraction.Reason be membrane technology such as distilled with traditional separation method, evaporated, recrystallized, sieve comparatively speaking have bright
Aobvious advantage：It is more efficient, simpler, more low energy consumption, more environmentally friendly.
But because Kynoar has stronger hydrophobicity, the pollution of film is easily caused in use, increase work
Industry cost, limits its application to a certain extent.It is modified to improve the hydrophily on its surface for Kynoar
The hydrophily of film can be strengthened so as to improve its high pollution ability, the presently disclosed method of modifying on polyvinylidene fluoride surface
The hydrophily of polyvinylidene fluoride film is mainly improved so as to reach by carrying out grafting hydrophily functional group to film surface in experiment
Purpose, but this method in actual experiment operating process due to by operating condition, monitoring technology and sampling interval etc.
The influence of factor is difficult to continuous monitoring and accurate parsing.
Continue rapid raising with the development and computer hardware level for calculating chemical technology, using computer molecule mould
Intend technical research and the complicated macromolecule of prediction, the property of protein system be possibly realized, also for solve it is membrane material modified in
The many theoretical questions for running into open new research road, research method and Research Thinking.The advantage of Molecular Simulation Technique,
In from intermolecular interaction force, based on statistical mechanics principle, can be from microcosmic angle further investigated and forecast system
Structure and special microstructure caused by special nature.Additionally, molecular simulation can simulate many laboratory facilities being difficult to
The condition realized and reach, so as to the explanation to experimental phenomena and prediction, there is provided powerful support.Simulation is calculated and experimental study
Learn from other's strong points to offset one's weaknesses, bring out the best in each other, no matter having huge impetus in itself or to experimental technique development to molecular simulation.
The content of the invention
The purpose of the present invention is to propose a kind of research method theoretically simulated to Kynoar membrane modifying, so that
So that research process more has convincingness, for experiment provides theoretical direction effect.
To realize that technical scheme provided by the present invention is comprised the following steps：
(1) according to Kynoar parameter in itself, Kynoar membrane modle is set up.Set the size of simulated system, transfer
Atom is connect, and sets up the moisture submodel for evaluating polyvinylidene fluoride film hydrophilically.
(2) energy minimization treatment is carried out to the Kynoar model set up in (1), and system is heated up,
To ensure that membrane superficial tissue is neat.
(3) grafting hydrophily functional group model is set up
Three group models are set up respectively, and first group is middle by treated Kynoar model (2)；Second group is grafting
Density is hydrophily functional group (hydroxyl) model of d1；3rd group is that grafting density is hydrophily functional group (hydroxyl) mould of d2
Type.
(4) energy minimization treatment is carried out for three group models set up in (3).It is inclined with poly- that three groups of hydrones are set up respectively
The built-up pattern of fluoride film.
(5) treatment is optimized to the three groups of composite models set up in (4), and the operation that imposes a condition reaches balance.
(6) respectively to balance after three group models carry out data analysis, contrast hydrophily.
Brief description of the drawings
Fig. 1 is mean square displacement figure of the hydrone on the polyvinylidene fluoride film without grafting group；
Fig. 2 is that hydrone is the mean square displacement figure on the polyvinylidene fluoride film of d1 in grafting oh group density；
Fig. 3 is that hydrone is the mean square displacement figure on the polyvinylidene fluoride film of d2 in grafting oh group density.
Specific embodiment
To be best understood from the present invention, the present invention is done with reference to embodiment is further described in detail, but it is of the invention
Claimed scope is not limited to the scope represented by embodiment.
Embodiment：
(1) according to Kynoar parameter in itself, Kynoar membrane modle is set up.Set the size of simulated system, transfer
Atom is connect, and sets up the moisture submodel for evaluating polyvinylidene fluoride film hydrophilically.
Consult pertinent literature and obtain Kynoar analog parameter, set up one and contain 1404 unit cell units, 72 points
Subchain, 16848 Kynoar models of atom.Plane sizes are 10nm × 10nm, and thickness is 1.5nm.Grafting group is selected
With with the hydroxyl for having excellent hydrophilic.
(2) energy minimization treatment is carried out to the Kynoar model set up in (1), and system is heated up,
To ensure that membrane superficial tissue is neat.
Pre-treatment is carried out to model first, system is reached steady state, i.e., to crystal mould under setting steady temperature 298K
Type carries out MD simulations and calculates 100ps reaching balance to system using NVT assemblages, afterwards, in 298K steady temperatures temperature and one
100ps to system balance is calculated using the simulation of NPT assemblages under conditions of atmospheric pressure.Second stage is needed to by the steady of pretreatment
Determining system carries out hyperthermic treatment to reach phase in version, and consulting literatures understand that the solution temperature of β phase PVDF long-chain polymers is about
850K.This simulation rises high-temperature to 1000K simulation calculating 4ns to PVDF crystal models to above-mentioned pretreatment system and dissolves and reach
To poised state.Phase III is the PVDF cooling solidifications treatment to melting, and at one atm will using simulated annealing
System is cooled to 300K dry runs 2ns from 1000K.Finally, at 300k dry run 2ns to system balancing.Second stage
Using NVT assemblages, the phase III uses NPT assemblages, last equilibrium system to use NPT assemblages.Time step in simulation process
Length is set to 1.0fs, and in X, Y, Z-direction uses periodic boundary condition, blocks distance and is set toGreat Wall Coulomb force
Calculating and setting be three-dimensional network Density functional form, sizing grid is set toSetting often runs 100 steps and exports a knot
Really.
(3) grafting hydrophily functional group model is set up
Three group models are set up respectively, and first group is (2) middle Kynoar model by treating, now polyvinylidene fluoride
The density of grafting hydroxyl is 0, i.e. blank on alkene film；Second group is that grafting density is hydrophily functional group (hydroxyl) mould of d1
Type, in 100nm2Polyvinylidene fluoride film surface per 10nm2Region insert an oh group, i.e. d1=0.1；3rd group is
Grafting density is hydrophily functional group (hydroxyl) model of d2, in 100nm2Polyvinylidene fluoride film surface per 10nm2Region insert
Enter 3 oh groups, i.e. d2=0.3.
(4) energy minimization treatment is carried out for three group models set up in (3).It is inclined with poly- that three groups of hydrones are set up respectively
The built-up pattern of fluoride film.
To having set up three Kynoar membrane modles, it is simulated using molecular dynamics simulation and is calculated.This
Operation uses NVT assemblages, sets steady temperature 298K, and using diadic intercept method, interior cutoff value isOuter cutoff value sets
ForOperation 4ns.In calculating, Kynoar position is fixed in arranging plate, and surface fluorine atom is active layer, in X, Y side
To usage cycles boundary condition, long-range Coulomb force uses PPPM forms i.e. three-dimensional network Density functional, and sizing grid sets
ForTime step is 1.0fs, sets every 100 step output record once result.Three system operating conditions are completely the same.
(5) respectively to balance after three group models carry out data analysis, contrast hydrophily
Treatment Analysis are carried out for the displacement data that the simulation in (4) is obtained.Fig. 1 is hydrone poly- without grafting group
Mean square displacement figure on vinylidene fluoride film；Three lines in figure are respectively hydrone in space X, Y, the diffusion rate in Z-direction.
Fig. 2 is that hydrone is the mean square displacement figure on the polyvinylidene fluoride film of d1 in grafting oh group density, and Fig. 3 is that hydrone is being transferred
The mean square displacement figure on the polyvinylidene fluoride film that oh group density is d2 is connect, three figures of contrast can be seen that with hydroxy density
Increase, the basic difference of diffusion rate of the hydrone on X, Y-direction quite, and Z-direction can be seen that water diffusion speed
Rate is in substantially increase trend as hydroxy density increases, and illustrates that hydroxyl pair has positive role with Kynoar hydrophilic modification,
And with the increase of hydroxy density, the hydrophily of Kynoar is in increased trend.
Claims (3)
1. the molecular dynamics simulation research method of a kind of modified polyvinilidene fluoride film, it is characterised in that：
Methods described is concretely comprised the following steps：
(1) according to Kynoar parameter in itself, Kynoar membrane modle is set up.Size, the grafting for setting simulated system are former
Son, and set up the moisture submodel for evaluating polyvinylidene fluoride film hydrophilically；
(2) energy minimization treatment is carried out to the Kynoar model set up, and system is heated up；
(3) grafting hydrophily functional group model is set up；
(4) energy minimization treatment is carried out for three group models set up.Three groups of hydrones and polyvinylidene fluoride film are set up respectively
Built-up pattern；
(5) respectively to balance after three group models carry out data analysis, contrast hydrophily.
2. the method according to belonging to claim 1, it is characterised in that：Oh group is introduced in step (3) and surface face is pressed
Product is of uniform size to be grafted onto polyvinylidene fluoride film surface.
3. the method according to belonging to claim 1, it is characterised in that：The group of three groups of hydrones and Kynoar in step (4)
As long as matched moulds type hydrone is with any liquid form on film surface.
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Citations (4)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN1772359A (en) * | 2005-10-22 | 2006-05-17 | 燕山大学 | Chemical modification technique for microfiltering separation film of polyvinylidene fluoride |
| CN102000517A (en) * | 2009-08-28 | 2011-04-06 | 中国科学院上海应用物理研究所 | Hydrophilic modification method for macromolecular filter membrane and obtained product |
| CN103558348A (en) * | 2013-11-18 | 2014-02-05 | 天津工业大学 | Method for rapidly evaluating binding strength of ultrafiltration membrane and small organic molecular pollutant |
| CN105223123A (en) * | 2015-11-18 | 2016-01-06 | 天津工业大学 | A kind of theoretical modeling research method of polyvinylidene fluoride film nano surface hole working mechanism |
-
2017
- 2017-02-24 CN CN201710109858.5A patent/CN106874613A/en active Pending
Patent Citations (4)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN1772359A (en) * | 2005-10-22 | 2006-05-17 | 燕山大学 | Chemical modification technique for microfiltering separation film of polyvinylidene fluoride |
| CN102000517A (en) * | 2009-08-28 | 2011-04-06 | 中国科学院上海应用物理研究所 | Hydrophilic modification method for macromolecular filter membrane and obtained product |
| CN103558348A (en) * | 2013-11-18 | 2014-02-05 | 天津工业大学 | Method for rapidly evaluating binding strength of ultrafiltration membrane and small organic molecular pollutant |
| CN105223123A (en) * | 2015-11-18 | 2016-01-06 | 天津工业大学 | A kind of theoretical modeling research method of polyvinylidene fluoride film nano surface hole working mechanism |
Non-Patent Citations (2)
| Title |
|---|
| 刘晓娜: "高分子膜材料界面性质的分子模拟研究", 《万方数据库.学位论文库》 * |
| 戚东涛 等: "氧气在 PVDF 片材中扩散的分子动力学模拟", 《包装工程》 * |
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Application publication date: 20170620 |