CN115132286A - Construction method of molecular model of foamed high polymer closed cells - Google Patents
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Abstract
The invention discloses a method for constructing a molecular model of foamed high polymer closed cells, and relates to the technical field of molecular simulation methods. The method comprises the following steps: constructing a high polymer initial molecular model, and adding an OPLSAA force field to the high polymer initial molecular model; performing energy minimization processing on the model; performing dynamic relaxation on the model; introducing cells into the model to generate a high polymer closed cell model with target density; releasing local stress due to cell restraint; and after the density and conformation of the high polymer closed cell model are stable, removing the restraint of the inner and outer cells to obtain a foamed high polymer closed cell molecular model with a stable configuration. The method realizes the construction of a molecular model of the closed cells of the foamed high polymer, is beneficial to the development of molecular simulation work of the foamed high polymer, defines the micro mechanism of deformation and mechanical property of the foamed high polymer and promotes the improvement of the performance of the foamed high polymer material.
Description
Technical Field
The invention relates to the technical field of molecular simulation methods, in particular to a construction method of a molecular model of foamed high polymer closed cells.
Background
The foaming high polymer has the advantages of good impermeability, good durability, environmental protection and the like, is widely applied to actual engineering, particularly non-excavation nondestructive repair, and has the mechanical property as a main factor determining the repair effect. The main factors influencing the mechanical properties of the foamed polymer are: the density, strain rate, temperature and the like, so that extensive experiments and finite element simulation researches are carried out at home and abroad, the general rule of the influence of the main factors on the macroscopic mechanical properties of the foamed high polymer material is disclosed, and certain beneficial understanding is obtained. The macroscopic representation of the mechanical property of the material is determined by a microscopic molecular motion mechanism, and the existing macroscopic experiment is difficult to explain the deformation and damage mechanism of the foaming high polymer from the molecular scale. In order to solve the problems, some scholars at home and abroad use a molecular dynamics simulation method to research the micromechanics characteristics of the polymer elastomer and the movement mechanism of a molecular chain in a system when the polymer elastomer is stressed and deformed, and explain the reason of the change of the macroscopic mechanics characteristics of the polymer from the molecular scale. Although the related research work is reported successively, the molecular dynamics simulation research on the foaming high polymer material is still lacked, and the internal molecular motion mechanism and the difference between the internal molecular motion mechanism and the internal molecular motion mechanism when the foaming high polymer is deformed under the stress are not clear.
The molecular dynamics simulation is a numerical simulation technology for simulating the molecular motion of a substance, and by solving the Newton's equation of motion of system atoms, information such as the positions of the system atoms, the change condition of the system structure, the system and atom energy, the thermodynamic property of the system and the like at different moments can be obtained, and the mechanical characteristics of the material can be explained from the molecular scale, so that the defects of the experiment are overcome. With the rapid development of computer computing power and computing algorithms in recent years, molecular dynamics simulation has been widely used in polymer research. At the present stage, no relevant report is found on the research of the molecular model construction method of the closed cells of the foaming high polymer with different densities.
Disclosure of Invention
Based on the molecular model, the invention provides a method for constructing a molecular model of foamed high polymer closed cells, so as to realize the construction of the molecular model of the foamed high polymer closed cells.
The invention relates to a method for constructing a molecular model of foamed high polymer closed cells, which comprises the following steps:
step 1: constructing a high polymer initial molecular model by using an Amorphous Cell module in Materials Studio software, and adding an OPLSAA force field to the high polymer initial molecular model by adopting Python program programming;
step 2: performing energy minimization treatment on the high polymer initial molecular model added with the force field by using Lammps software;
and step 3: performing dynamic relaxation on the high polymer initial molecular model subjected to energy minimization by using Lammps software;
and 4, step 4: introducing cells into the relaxed high polymer initial molecular model to generate a high polymer closed cell model with target density;
and 5: releasing local stress generated by cell restriction in the high polymer closed cell model;
step 6: removing the restraint of inner and outer pores after the density and conformation of the high polymer closed cell model are stable, performing NPT relaxation on the high polymer closed cell model at the temperature of 600K, setting the relaxation time to be 100Ps, and setting the pressure to be 1 Pa; and cooling the relaxed high polymer closed cell model to 300K, continuing to perform NPT relaxation on the high polymer closed cell model at the temperature of 300K, setting the relaxation time to be 100Ps, and setting the pressure to be 1Pa, thus obtaining the foamed high polymer closed cell molecular model with a stable configuration.
Optionally, the adding the OPLSAA force field to the polymer initial molecular model by using Python programming includes:
obtaining OPLSAA force field parameters corresponding to the high polymer initial molecular model from the LigParGen, writing Python script according to the atom type and the topology type contained in the OPLSAA force field parameters to modify the atom type and the topology type of the high polymer initial molecular model, and enabling the atom type and the topology type of the high polymer initial molecular model to be consistent with the atom type and the topology type contained in the OPLSAA force field parameters.
Optionally, the energy minimization processing of the high polymer initial molecular model after the force field is added by using Lammps software includes:
in Lammps software, a min _ style command is utilized, a Polak-Ribiere version of a conjugate gradient algorithm is selected, the maximum iteration step number is set to be 5000 steps, and the time step length is set to be 0.5 fs.
Optionally, introducing cells into the relaxed initial molecular model of the polymer, and generating a closed cell model of the polymer at the target density comprises:
introducing a spherical cell into the initial molecular model of the polymer after relaxation, wherein the spherical cell is marked as an inner cell, the center of the inner cell is coincided with the center of the initial molecular model of the polymer, and the pore diameter of the inner cell is gradually increased from zero;
introducing a spherical bubble outside the initial polymer molecular model into which the inner bubble is introduced, recording the spherical bubble as an outer bubble, wherein the center of the outer bubble is superposed with the center of the initial polymer molecular model, the minimum initial pore diameter of the outer bubble is calculated by taking all atoms completely wrapping the initial polymer molecular model as a standard, and the pore diameter of the outer bubble is continuously reduced;
and recording the initial molecular models of the high polymer introduced into the inner foam pores and the outer foam pores as closed polymer foam pore models, and adjusting the change rate of the inner foam pores and the outer foam pores of the closed polymer foam pore models until the closed polymer foam pore models reach the target density.
Optionally, introducing cells into the relaxed initial molecular model of the polymer, and generating a closed cell model of the polymer with the target density includes:
setting a force constant to be 10 by utilizing a fix index command in Lammps software, setting the increasing rate of inner cells and the decreasing rate of outer cells according to the size of a high polymer closed cell model and the size of a target density, and calculating the minimum initial pore diameter of the outer cells by the following formula:
wherein r is Outer cover And L is the minimum initial pore diameter of the outer pores, and the side length of the initial molecular model of the polymer after relaxation.
Optionally, performing kinetic relaxation on the polymer initial molecular model subjected to the energy minimization treatment by using Lammps software includes:
NVT dynamic relaxation of 100Ps is carried out on the initial polymer molecular model subjected to the energy minimization treatment, so that each independent polymer chain in the initial polymer molecular model is fully relaxed; in the relaxation process, setting a force field as an OPLSAA force field, controlling the temperature by adopting a Nose hot bath method, controlling the pressure by adopting a Berendsen constant voltage method, adopting LJ interaction for van der Waals acting force, and solving the electrostatic interaction by adopting a PPPM method;
carrying out NPT molecular dynamics simulation on the high polymer initial molecular model, continuing relaxing the high polymer initial molecular model under the conditions of 800Pa pressure and 600K temperature, setting the relaxation time to be 1000ps, and setting the time step length to be 0.5 fs;
and controlling the temperature of the high polymer initial molecular model to be unchanged, reducing the pressure to 1Pa, controlling the pressure and the temperature to be unchanged after the pressure reduction is finished, and continuously relaxing the high polymer initial molecular model under the conditions of the pressure of 1Pa and the temperature of 600K, wherein the relaxation time is set to be 100 ps.
Optionally, the releasing the local stress generated by the cell constraint in the high polymer closed cell model comprises:
after the high polymer closed cell model reaches the target density, the inner cell size and the outer cell size are respectively recorded as r Inner end And r Outer end (ii) a Maintaining internal cell diameter r Inner end The pore diameter of the outer cells is unchanged from an initial value r Outer cover Gradually decreases to r Outer end A plurality of cycles until the outer cell diameter is from an initial value r Outer cover Decrease to r Outer end The density and conformation of the polymer closed cell model are unchanged.
The invention has the beneficial effects that:
the method for constructing the molecular model of the closed cells of the foamed high polymer overcomes the defects of the existing molecular model of the high polymer, is beneficial to the development of molecular simulation work of the foamed high polymer, can further define the micro mechanism of macroscopic deformation and macroscopic mechanical properties of the foamed high polymer by utilizing the model, promotes the performance of the material of the foamed high polymer, and exerts the engineering benefit of the foamed high polymer to a greater extent.
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In order to more clearly illustrate the technical solutions in the embodiments of the present invention, the drawings needed to be used in the embodiments or the prior art descriptions will be briefly described below, and it is obvious that the drawings in the following description are only some embodiments of the present invention, and it is obvious for those skilled in the art to obtain other drawings based on these drawings without inventive exercise.
FIG. 1 is a flow chart of a method for constructing a molecular model of closed cells of a foamed high polymer provided by the present invention;
FIG. 2 is a chemical structural diagram of a long-chain polyurethane provided by the present invention;
FIG. 3 is a molecular model diagram of a polyurethane after kinetic relaxation provided by the present invention;
FIG. 4 is a diagram of the foaming process of a high polymer closed cell pattern provided by the present invention;
FIG. 5 is a constructed of 0.35g/cm according to the present invention 3 A cross-sectional view of a molecular model of closed cells of an expanded polymer.
Detailed Description
In the following description, for purposes of explanation and not limitation, specific details are set forth, such as particular system structures, techniques, etc. in order to provide a thorough understanding of the embodiments of the invention. In order to explain the technical means of the present invention, the following description will be given by way of specific examples.
Referring to fig. 1, it is a flow chart of a method for constructing a molecular model of closed cells of foamed high polymer provided in this embodiment, and the method may include the following steps:
step 1: the initial molecular model of the high polymer is constructed by using an Amorphous Cell module in Materials Studio software, and an OPLSAA force field is added to the initial molecular model of the high polymer by adopting Python program programming.
In this embodiment, the high polymer selected by the high polymer initial molecular model is non-aqueous reaction foaming polyurethane, the main synthetic Materials of the non-aqueous reaction foaming polyurethane are polyphenyl methane polyisocyanate (MDI) and sucrose polyether polyol, the structural formula is shown in fig. 2, the high polymer initial molecular model is constructed by using an Amorphous Cell module in Materials Studio software, and an OPLSAA force field is added to the high polymer initial molecular model by using Python programming.
The specific implementation method for adding the OPLSAA force field to the high polymer initial molecular model comprises the following steps: obtaining OPLSAA force field parameters corresponding to the high polymer initial molecular model from the LigParGen, writing Python script according to the atom type and the topology type contained in the OPLSAA force field parameters to modify the atom type and the topology type of the high polymer initial molecular model, and enabling the atom type and the topology type of the high polymer initial molecular model to be consistent with the atom type and the topology type contained in the OPLSAA force field parameters.
Step 2: and (4) performing energy minimization treatment on the high polymer initial molecular model after the force field is added by using Lammps software.
In this embodiment, the high polymer initial molecular model is optimized by performing energy minimization processing on the high polymer initial molecular model after the force field is added. The specific implementation method of the energy minimization treatment comprises the following steps: in Lammps software, a min _ style command is utilized, a Polak-Ribiere version of a conjugate gradient (cg) algorithm is selected, the maximum iteration step number is set to be 5000 steps, and the time step size is set to be 0.5 fs.
And 3, step 3: and (4) performing dynamic relaxation on the high polymer initial molecular model subjected to energy minimization by using Lammps software.
In this embodiment, a specific method for performing dynamic relaxation on the high polymer initial molecular model subjected to the energy minimization processing by using Lammps software is as follows:
301, performing NVT dynamic relaxation of 100Ps on the initial polymer molecular model subjected to the energy minimization treatment to fully relax each independent polymer chain in the initial polymer molecular model; in the relaxation process, the force field is set to be an OPLSAA force field, the temperature is controlled by adopting a Nose hot bath method, the pressure intensity is controlled by adopting a Berendsen constant voltage method, the van der Waals acting force adopts LJ interaction, and the electrostatic interaction is solved by adopting a PPPM method.
And 302, carrying out NPT molecular dynamics simulation on the high polymer initial molecular model, continuously relaxing the high polymer initial molecular model under the conditions of 800Pa pressure and 600K temperature, setting the relaxation time to be 1000ps, and setting the time step length to be 0.5 fs.
And 303, controlling the temperature of the high polymer initial molecular model to be unchanged, reducing the pressure to 1Pa, controlling the pressure and the temperature to be unchanged after the pressure reduction is finished, and continuously relaxing the high polymer initial molecular model under the conditions of the pressure of 1Pa and the temperature of 600K, wherein the relaxation time is set to be 100 ps.
And 4, step 4: introducing cells into the initial molecular model of the polymer after relaxation to generate a closed cell model of the polymer with a target density.
As shown in fig. 4, a foaming process of the high polymer closed cell model is shown, a spherical cell is introduced into the relaxed high polymer initial molecular model and is marked as an inner cell, the center of the inner cell coincides with the center of the high polymer initial molecular model, and the pore size of the inner cell gradually increases from zero;
in order to embody the restriction effect of other foam pores and surrounding high polymer matrix on the expansion of the foam pores in the expansion process, a spherical foam pore is introduced outside a high polymer initial molecular model after the inner foam pore is introduced and is recorded as an outer foam pore, the center of the outer foam pore is coincided with the center of the high polymer initial molecular model, the minimum initial pore diameter of the outer foam pore is calculated by taking all atoms completely wrapping the high polymer initial molecular model as a standard, and the pore diameter of the outer foam pore is continuously reduced.
And recording the initial molecular models of the high polymer introduced into the inner foam pores and the outer foam pores as closed polymer foam pore models, and adjusting the change rate of the inner foam pores and the outer foam pores of the closed polymer foam pore models until the closed polymer foam pore models reach the target density.
In this embodiment, the method for introducing the inner and outer foam cells includes: setting a force constant to be 10 by using a fix index command in Lammps software, setting an increasing rate of inner cells and a decreasing rate of outer cells according to the size of a high polymer closed cell model and the size of a target density, and calculating the minimum initial pore diameter of the outer cells by the following formula (1):
wherein r is Outer cover And L is the minimum initial pore diameter of the outer pores, and the side length of the initial molecular model of the polymer after relaxation.
To obtain a high polymer closed cell model of 0.35g/cm3, the rate of increase in the inner cell size and the rate of decrease in the outer cell size were both set to 0.1 nm/ps.
And 5: releasing localized stresses in the high polymer closed cell model due to cell restraint.
In this embodiment, the method for releasing the local stress generated by the restriction of the inner and outer cavities is as follows: after the high polymer closed cell model reaches the target density, the inner cell size and the outer cell size are respectively recorded as r Inner end And r Outer end . Then keeping the inner cell diameter r Inner end Without change, the pore diameter of the outer cells is from an initial value r Outer cover Then gradually decrease to r Outer end A plurality of cycles until the outer cell diameter is from an initial value r Outer cover Decrease to r Outer end The density and conformation of the polymer closed cell model do not change significantly, and the polymer closed cell model has reached a steady state.
Step 6: removing the restraint of inner and outer pores after the density and conformation of the high polymer closed cell model are stable, performing NPT relaxation on the high polymer closed cell model at the temperature of 600K, setting the relaxation time to be 100Ps, and setting the pressure to be 1 Pa; and cooling the relaxed high polymer closed cell model to 300K, continuing to perform NPT relaxation on the high polymer closed cell model at the temperature of 300K, setting the relaxation time to be 100Ps, and setting the pressure to be 1Pa, thus obtaining the foamed high polymer closed cell molecular model with a stable configuration.
As an example, the cross-sectional view of the molecular model of 0.35g/cm3 foamed polymer closed cells obtained in this example is shown in FIG. 5.
The method for constructing the molecular model of the closed cells of the foamed high polymer makes up the defects of the existing molecular model of the high polymer, is beneficial to the development of molecular simulation work of the foamed high polymer, can further define the micro mechanism of macroscopic deformation and macroscopic mechanical properties of the foamed high polymer by utilizing the model, promotes the performance of the foamed high polymer material, and exerts the engineering benefit of the foamed high polymer to a greater extent.
The above-mentioned embodiments are only used for illustrating the technical solutions of the present invention, and not for limiting the same; although the present invention has been described in detail with reference to the foregoing embodiments, it will be understood by those of ordinary skill in the art that: the technical solutions described in the foregoing embodiments may still be modified, or some technical features may be equivalently replaced; such modifications and substitutions do not substantially depart from the spirit and scope of the embodiments of the present invention, and are intended to be included within the scope of the present invention.
Claims (7)
1. A method for constructing a molecular model of closed cells of a foamed high polymer is characterized by comprising the following steps:
step 1: constructing a high polymer initial molecular model by using an Amorphous Cell module in Materials Studio software, and adding an OPLSAA force field to the high polymer initial molecular model by adopting Python program programming;
and 2, step: performing energy minimization treatment on the high polymer initial molecular model added with the force field by using Lammps software;
and step 3: performing dynamic relaxation on the high polymer initial molecular model subjected to energy minimization by using Lammps software;
and 4, step 4: introducing cells into the relaxed high polymer initial molecular model to generate a high polymer closed cell model with target density;
and 5: releasing local stress generated by cell restriction in the high polymer closed cell model;
and 6: removing the restraint of inner and outer pores after the density and conformation of the high polymer closed cell model are stable, performing NPT relaxation on the high polymer closed cell model at the temperature of 600K, setting the relaxation time to be 100Ps, and setting the pressure to be 1 Pa; and cooling the relaxed high polymer closed cell model to 300K, continuing to perform NPT relaxation on the high polymer closed cell model at the temperature of 300K, setting the relaxation time to be 100Ps, and setting the pressure to be 1Pa, thus obtaining the foamed high polymer closed cell molecular model with a stable configuration.
2. The method for constructing the molecular model of foamed polymer closed cell pores according to claim 1, wherein the adding the OPLSAA force field to the initial molecular model of the polymer by Python programming comprises:
obtaining OPLSAA force field parameters corresponding to the high polymer initial molecular model from the LigParGen, writing Python script according to the atom type and the topology type contained in the OPLSAA force field parameters to modify the atom type and the topology type of the high polymer initial molecular model, and enabling the atom type and the topology type of the high polymer initial molecular model to be consistent with the atom type and the topology type contained in the OPLSAA force field parameters.
3. The method for constructing the molecular model of closed cells of foamed high polymer according to claim 1, wherein the energy minimization of the initial molecular model of foamed high polymer after the force field is added by using Lammps software comprises:
in Lammps software, a min _ style command is utilized, a Polak-Ribiere version of a conjugate gradient algorithm is selected, the maximum iteration step number is set to be 5000 steps, and the time step length is set to be 0.5 fs.
4. The method of claim 1 wherein introducing cells into the relaxed initial molecular model of the polymer to produce a model of closed cells of the polymer at a target density comprises:
introducing a spherical cell into the initial molecular model of the polymer after relaxation, wherein the spherical cell is marked as an inner cell, the center of the inner cell is coincided with the center of the initial molecular model of the polymer, and the pore diameter of the inner cell is gradually increased from zero;
introducing a spherical bubble outside the polymer initial molecular model after the introduction of the inner bubble, and recording the spherical bubble as an outer bubble, wherein the center of the outer bubble is superposed with the center of the polymer initial molecular model, the minimum initial pore diameter of the outer bubble is obtained by calculating by taking all atoms completely wrapping the polymer initial molecular model as a standard, and the pore diameter of the outer bubble is continuously reduced;
and recording the initial molecular models of the high polymer introduced into the inner foam pores and the outer foam pores as closed polymer foam pore models, and adjusting the change rate of the inner foam pores and the outer foam pores of the closed polymer foam pore models until the closed polymer foam pore models reach the target density.
5. The method of claim 4 wherein introducing cells into the relaxed initial molecular model of the polymer to produce a model of closed cells of the polymer at a target density comprises:
setting a force constant to be 10 by utilizing a fix index command in Lammps software, setting the increasing rate of inner cells and the decreasing rate of outer cells according to the size of a high polymer closed cell model and the size of a target density, and calculating the minimum initial pore diameter of the outer cells by the following formula:
wherein r is Outer cover And L is the minimum initial pore diameter of the outer pores, and the side length of the initial molecular model of the polymer after relaxation.
6. The method for constructing a molecular model of closed cells of foamed polymer according to claim 1, wherein the dynamic relaxation of the initial molecular model of foamed polymer after energy minimization using Lammps software comprises:
NVT dynamic relaxation of 100Ps is carried out on the initial polymer molecular model subjected to the energy minimization treatment, so that each independent polymer chain in the initial polymer molecular model is fully relaxed; in the relaxation process, setting a force field as an OPLSAA force field, controlling the temperature by adopting a Nose hot bath method, controlling the pressure by adopting a Berendsen constant voltage method, adopting LJ interaction for van der Waals acting force, and solving the electrostatic interaction by adopting a PPPM method;
carrying out NPT molecular dynamics simulation on the high polymer initial molecular model, continuing relaxing the high polymer initial molecular model under the conditions of 800Pa pressure and 600K temperature, setting the relaxation time to be 1000ps, and setting the time step length to be 0.5 fs;
and controlling the temperature of the high polymer initial molecular model to be unchanged, reducing the pressure to 1Pa, controlling the pressure and the temperature to be unchanged after the pressure reduction is finished, and continuously relaxing the high polymer initial molecular model under the conditions of the pressure of 1Pa and the temperature of 600K, wherein the relaxation time is set to be 100 ps.
7. The method of claim 1, wherein said relieving local stresses in the polymer closed cell model due to cell restraint comprises:
after the high polymer closed cell model reaches the target density, the inner cell size and the outer cell size are respectively recorded as r Inner end And r Outer end (ii) a Maintaining internal cell diameter r Inner end The pore diameter of the outer cells is unchanged from an initial value r Outer cover Gradually decreases to r Outer end A plurality of cycles until the outer cell diameter is from an initial value r Outer cover Reduced to r Outer end The density and conformation of the polymer closed cell model are unchanged.
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| CN117012292A (en) * | 2023-08-03 | 2023-11-07 | 盐城师范学院 | Research simulation method and system for tree-shaped molecular structure in self-driven particle bath |
| CN117423394A (en) * | 2023-10-19 | 2024-01-19 | 中北大学 | ReaxFF post-treatment method based on Python extraction product, cluster and chemical bond information |
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| Publication number | Priority date | Publication date | Assignee | Title |
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| CN117012292A (en) * | 2023-08-03 | 2023-11-07 | 盐城师范学院 | Research simulation method and system for tree-shaped molecular structure in self-driven particle bath |
| CN117012292B (en) * | 2023-08-03 | 2024-02-09 | 盐城师范学院 | Research simulation method and system for tree-shaped molecular structure in self-driven particle bath |
| CN117423394A (en) * | 2023-10-19 | 2024-01-19 | 中北大学 | ReaxFF post-treatment method based on Python extraction product, cluster and chemical bond information |
| CN117423394B (en) * | 2023-10-19 | 2024-05-03 | 中北大学 | ReaxFF post-treatment method based on Python extraction product, cluster and chemical bond information |
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