CN110442887B - Model construction method for researching thermodynamic property of repeated polyimide system - Google Patents
Model construction method for researching thermodynamic property of repeated polyimide system Download PDFInfo
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Abstract
The invention discloses a model construction method for researching thermodynamic properties of a repeated polyimide system by adopting systematic coarse grained molecular dynamics. The method comprises the following steps: a) performing full-atom kinetic simulation on a melt system composed of dianhydride and diamine used for synthesizing the polyimide to obtain the equilibrium conformation and density of the melt system; b) analyzing and obtaining a bond formation conformation distribution function and a radial distribution function RDF (radial distribution function) of full-atomic dynamics simulation by adopting a reasonable system coarse graining model mapping scheme; c) performing boltzmann transformation on the bond conformation distribution function and the radial distribution function RDF of the full-atomic dynamics simulation obtained in the step b), thereby performing molecular dynamics simulation of a coarse grained model; d) and obtaining a coarse graining potential function of the polyimide molecules. The invention takes the Kapton film polymerized by the benzene tetracarboxylic dianhydride and the 4, 4' -diaminodiphenyl ether as an example, and obtains the thermodynamic properties (density, glass transition temperature and the like) matched with the experiment through the steps.
Description
Technical Field
The invention relates to a model construction method for researching thermodynamic properties of a repeated polyimide system by adopting systematic coarse grained molecular dynamics.
Background
Polyimide (PI) has excellent mechanical properties, thermal stability and chemical resistance. It has important applications in many fields, and its use in different fields requires it to have different specific properties. For example: the PI film and the metal are compounded to form a flexible IC packaging substrate, and the PI and the metal are required to have similar thermal expansion coefficients; when polyimide is used as a gas separation membrane, good selectivity and high permeability are required; polyimide is required to have excellent high-temperature proton conductivity, good alcohol barrier properties, and outstanding water-oxygen properties when used as a proton exchange membrane material. PI synthesized by different dianhydrides and diamines has different performances in all aspects, so that PI is synthesized by selecting proper dianhydride and diamine according to different requirements. However, laboratory design for synthesizing different polyimides requires a lot of manpower and material resources. Based on this consideration, we used computational simulations to predict the performance of polyimides of different chemical structures. The performance of a PI can be characterized by its structural and kinetic properties, often covering a long time and space scale. Constrained by computing power, the traditional full atomic molecular dynamics (AA-MD) simulation is limited to a smaller system, and the simulation time is limited to nanosecond level, so that a simplified model or a coarse grain molecular model which ignores the degree of freedom with little correlation with the research property is adopted for research and analysis. Research shows that the method is an effective simulation method, greatly improves the scale and efficiency of MD simulation, and is suitable for researching large systems; while maintaining certain chemical structure characteristics. Therefore, constructing a reasonable polyimide system coarse graining model is crucial to predicting the performance of the polyimide system.
Disclosure of Invention
The invention aims to provide a model construction method for researching the thermodynamic property of a repeated polyimide system by adopting systematic coarse-grained molecular dynamics.
In order to solve the technical problems, the invention adopts the following technical scheme:
the method for constructing the systematic coarse grained molecular dynamics capable of accurately repeating the thermodynamic property of the polyimide system comprises the following steps:
a) performing full-atom kinetic simulation on a melt system composed of dianhydride and diamine used for synthesizing the polyimide at a temperature higher than the glass transition temperature of 100-200K and under one atmospheric pressure to obtain the equilibrium conformation and density of the melt system at the temperature;
b) analyzing by using a reasonable system coarse graining model mapping scheme and the equilibrium state conformation obtained by the full-atom dynamics simulation in the step a) to obtain a bonding conformation distribution function and a radial distribution function RDF;
c) performing boltzmann transformation on the bond conformation distribution function and the radial distribution function RDF of the full-atomic dynamics simulation obtained in the step b), thereby performing molecular dynamics simulation of a coarse grained model;
d) and obtaining a coarse graining potential function of the polyimide molecules.
In the step b), the coarse grained particles are placed in a plurality of atomic centroids according to the mapping scheme of the coarse grained model of the system, so that the thermodynamic property of a polyimide system is better repeated, and the mobility of the model is improved.
The step c) of the method may specifically comprise the following steps:
carrying out boltzmann transformation on the bond conformation distribution function and the radial distribution function RDF of the full-atomic dynamics simulation obtained in the step b), and taking the boltzmann transformation as an initial coarse grain force field to carry out coarse grain simulation;
comparing the difference between the pressure of the coarse graining simulation and the pressure (1atm) of the full atomic dynamics simulation, and correcting the pressure;
thirdly, performing coarse graining simulation after multiple pressure corrections until the pressure is consistent with the pressure of the full-atom dynamics simulation, and comparing the difference between the obtained bonding conformation distribution function and the bonding conformation distribution function of the full-atom dynamics simulation and the difference between the RDF and the RDF of the full-atom dynamics simulation;
fourthly, respectively introducing the deviation function obtained in the third step into a bond conformation distribution function and RDF, and further carrying out coarse grain simulation;
and fifthly, repeating the steps from the second step to the fourth step until the deviation value of the bond formation conformation distribution function and the RDF obtained by coarse graining simulation and the target distribution is less than one thousandth, and locking the obtained coarse graining potential function.
In the step c), the bonding part action potential of the coarse grained model is obtained by repeating the bonding conformation distribution function by an iteration boltzmann transform (IBI) method, and the bonding conformation distribution of the coarse grained model can be perfectly matched with all atoms by multiple iterations; and (3) simultaneously adopting multiple iterations of boltzmann transformation and pressure correction to obtain the non-key action potential of the system coarse graining model, and optimizing by repeating the pressure of the system and the radial distribution function RDF to obtain the non-key action potential.
By combining the bonding potential and the non-bonding potential obtained in the steps, a complete force field of a polyimide system coarse graining model is obtained for researching the thermodynamic property of the system.
The model constructed by the method also belongs to the protection method of the invention.
And (3) carrying out temperature change simulation on the PMDA/ODA melt by using the constructed coarse graining model, and calculating to obtain the system density at each temperature so as to obtain the thermodynamic properties such as the glass transition temperature, the thermal expansion coefficient and the like.
The invention has the following beneficial effects:
by the model construction method for researching the thermodynamic property of the polyimide system by the system coarse-grained molecular dynamics, a coarse-grained molecular dynamics model for reproducing experimental results can be constructed, and a foundation is laid for further researching the relation between the structure and the property of the polyimide.
Drawings
FIG. 1 shows the chemical structural formula and mapping scheme of polyimide employed in the present invention.
Fig. 2 shows an operation flow of the system coarse grained model construction according to the present invention.
Detailed Description
The method of the present invention is illustrated by the following specific examples, but the present invention is not limited thereto, and any modification, equivalent replacement, and improvement made within the spirit and principle of the present invention should be included within the scope of the present invention.
The experimental procedures used in the following examples are all conventional procedures unless otherwise specified.
Materials, reagents and the like used in the following examples are commercially available unless otherwise specified.
Example 1
The specific implementation steps of the modeling method are illustrated by taking a Kapton film (PMDA/ODA) obtained by polymerizing benzene tetracarboxylic dianhydride (PMDA) and 4, 4' -diaminodiphenyl ether (ODA) as an example (as shown in fig. 2):
(1) carrying out full-atom molecular dynamics simulation on a PMDA/ODA melt system (the molar ratio of PMDA/ODA is 1:1) at 800K and 1atm to obtain equilibrium conformation and system density at a modeling point temperature;
(2) establishing a mapping scheme (shown in figure 2) of a coarse graining model, wherein the coarse graining sites are positioned at the centroids of all the groups; (3) analyzing according to the coarse graining scale to obtain a bonding distribution function and a radial distribution function RDF of the all-atom simulation (target);
(4) performing Boltzmann transformation on the target bonding distribution function and the RDF obtained in the step 3, and performing coarse grain simulation by using the function as an initial coarse grain force field;
(5) comparing the difference between the pressure of the coarse grain simulation and the pressure (1atm) of the full-atomic simulation, and performing pressure correction;
(6) performing pressure correction for multiple times until the pressure is consistent with the target pressure, performing coarse grained simulation, and comparing the difference between the obtained bonding distribution and the target bonding distribution and the difference between the RDF and the target RDF;
(7) respectively introducing the deviation function obtained in the step 6 into a bonding distribution function and an RDF (remote data Format), and further carrying out coarse grained simulation;
(8) repeating the step 5-7 until the deviation value of the bond forming distribution function and the RDF obtained by coarse graining simulation and the target distribution is less than one thousandth, and locking the obtained coarse graining potential function;
(9) and (3) carrying out temperature change simulation on the PMDA/ODA melt by using the constructed coarse graining model, and calculating to obtain the system density at each temperature so as to obtain the thermodynamic properties such as the glass transition temperature, the thermal expansion coefficient and the like.
(10) The thermal expansion coefficient obtained by simulation of the coarse grained model constructed in the above way is 42.8ppm/K which is very close to 44.0ppm/K measured by experiments, which shows that the model has accuracy in performance prediction.
It should be understood that the above-mentioned embodiments of the present invention are only examples for clearly illustrating the present invention, and are not intended to limit the embodiments of the present invention, and it will be obvious to those skilled in the art that other variations or modifications may be made on the basis of the above description, and all embodiments may not be exhaustive, and all obvious variations or modifications may be included within the scope of the present invention.
Claims (4)
1. A model construction method for researching the thermodynamic property of a repeated polyimide system by adopting system coarse grained molecular dynamics comprises the following steps:
a) performing full-atom kinetic simulation on a melt system composed of dianhydride and diamine used for synthesizing the polyimide at a temperature higher than the glass transition temperature of 100-200K under one atmospheric pressure to obtain the equilibrium conformation and density of the melt system at the temperature;
b) analyzing by using an equilibrium state conformation obtained by the full-atom dynamics simulation in the step a) by adopting a system coarse graining model mapping scheme to obtain a bonding conformation distribution function and a radial distribution function RDF;
c) performing boltzmann transformation on the bond conformation distribution function and the radial distribution function RDF of the full-atomic dynamics simulation obtained in the step b), thereby performing molecular dynamics simulation of a coarse grained model;
d) obtaining a coarse graining potential function of the polyimide molecules;
the step c) specifically comprises the following steps:
carrying out boltzmann transformation on the bond conformation distribution function and the radial distribution function RDF of the full-atomic dynamics simulation obtained in the step b), and taking the boltzmann transformation as an initial coarse grain force field to carry out coarse grain simulation;
comparing the difference between the pressure of the coarse graining simulation and the pressure of the full atomic dynamics simulation, and correcting the pressure;
thirdly, performing coarse graining simulation after multiple pressure corrections until the pressure is consistent with the pressure of the full-atomic dynamics simulation, and comparing the difference between the obtained bonding conformation distribution function and the bonding conformation distribution function of the full-atomic dynamics simulation and the difference between the RDF and the RDF of the full-atomic dynamics simulation to obtain a deviation function;
fourthly, respectively introducing the deviation function obtained in the third step into a bond conformation distribution function and RDF, and further carrying out coarse grain simulation;
and fifthly, repeating the steps from the second step to the fourth step until the deviation value of the bond formation conformation distribution function obtained by coarse graining simulation and the bond formation conformation distribution function and RDF obtained by RDF and full atomic dynamics simulation is less than one thousandth, and locking the obtained coarse graining potential function.
2. The model building method according to claim 1, characterized in that: in the step b), the system coarse grained model mapping scheme selects to place coarse grained particles in a plurality of atomic centroids.
3. The product of the thermodynamic property model of the repeated polyimide system by the systematic coarse grained molecular dynamics research, which is constructed according to the method of claim 1 or 2.
4. Use of the product according to claim 3 for studying the thermodynamic properties of repetitive polyimide systems.
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| CN111217839A (en) * | 2020-01-15 | 2020-06-02 | 浙江大学 | 2, 6-disubstituted pyrimidine aromatic anhydride and synthesis method and application thereof |
| CN111875826B (en) * | 2020-07-22 | 2022-11-25 | 上海大学 | Coarse grained molecular dynamics/Monte Carlo simulation method and proton exchange membrane material |
| CN114864019B (en) * | 2022-06-02 | 2023-03-24 | 江南大学 | Carbon nanotube coarse grained potential function construction method containing torsion behavior |
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