Method for simulating linear polymer crystallization

A linear polymer, polymer technology, applied in special data processing applications, instruments, electrical digital data processing, etc. The alignment process cannot be revealed, and the crystal structure information cannot fully represent the crystallization behavior of the polymer.

Inactive Publication Date: 2015-05-27
TIANJIN UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

The use of small-angle X-ray diffraction and wide-angle X-ray diffraction, FTIR, DSC, etc. to determine the structure of polymer crystals has certain limitations: First, the entire polymer crystallization process cannot be observed in real time and the structural information of polymer crystals can be obtained at the same tim

Method used

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  • Method for simulating linear polymer crystallization
  • Method for simulating linear polymer crystallization
  • Method for simulating linear polymer crystallization

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0029] Establish a coarse-grained polymer model with 1000 particles in each chain and 3 chains, perform NPT equilibrium movement at T=0.1, T=0.1 to T=1.6NPT movement, T=1.6 NPT movement, T=1.6 Cool down to T=0.4NPT movement, then T=0.4 for equilibrium, output the temperature, step number, and atomic coordinates during the deformation process. It can be seen from the figure that the degree of order increases rapidly at 40000000 steps, that is, when the temperature is T=0.85. Before that, it is the crystallization nucleation period, and the crystallization is slow, and then it is the growth period, and the crystal grows rapidly. When the temperature drops to T=0.6, the crystallization ends.

Embodiment 2

[0031] Establish a coarse-grained polymer model with 1000 particles in each chain and 3 chains, perform NPT equilibrium movement at T=0.1, T=0.1 to T=1.6NPT movement, T=1.6 NPT movement, T=1.6 Cool down to T=0.4NPT movement, then T=0.4 to balance, output the temperature, step number, atomic coordinates and energy changes during the deformation process. It can be seen from the figure that the change process of system energy is consistent with the change process and turning point of crystallinity, which is consistent with the crystallization process.

Embodiment 3

[0033] Establish a coarse-grained polymer model with 1000 particles in each chain and 3 chains, perform NPT equilibrium movement at T=0.1, T=0.1 to T=1.6NPT movement, T=1.6 NPT movement, T=1.6 Cool down to T=0.4NPT movement, then T=0.4 for equilibrium, and output the temperature, steps, volume, etc. during the deformation process. It can be seen from the figure that the reciprocal of the volume has an obvious turning point at about 40 million steps, which is consistent with the change of the crystallinity curve, which further proves the crystallization process.

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Abstract

The invention discloses a method for simulating linear polymer crystallization. The method comprises the following steps of building a polymer model, simulating crystallization, building a polymer coarse-grained model, and setting particle position, particle initial velocity, bond length and bond angle; setting a corresponding force field for the polymer model, i.e. adopting LJ-96 potential for intermolecular forces, and adopting corresponding energy potential for bond length and bond angle; initially setting corresponding periodic boundary conditions for the model; sequentially performing down balance when T* is equal to 0.1, temperature raising NPT movement from T* which is equal to 0.1 to T* which is equal to 1.6, NPT balance movement when T* is equal to 1.6, temperature reducing NPT movement from T* which is equal to 1.6 to T* which is equal to 0.4 under the experiment temperature, and NPT balance movement when T* is equal to 0.4 on the model. According to the computer simulation method provided by the invention, the defect of the traditional observation experiment method is overcome; integral and real-time observation can be performed, and the result shows that computer simulated data can be well identical to the traditional experiment data.

Description

technical field [0001] The invention belongs to the technical field of polymer materials, and more specifically relates to a computer simulation method for linear polymer crystallization. Background technique [0002] The crystallization of polymers has been a hot topic of research for many years, and now there are relatively mature theories, but there are still some disputes about the crystallization mechanism. For many years, crystallization of polymers has mostly been carried out using a hot stage. The use of small-angle X-ray diffraction and wide-angle X-ray diffraction, FTIR, DSC, etc. to determine the structure of polymer crystals has certain limitations: First, the entire polymer crystallization process cannot be observed in real time and the structural information of polymer crystals can be obtained at the same time; Second, The crystallographic structure information obtained by the current structure determination method cannot fully present the crystallization beha...

Claims

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Application Information

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IPC IPC(8): G06F19/12
Inventor 徐欢尚英瑞蒋世春
Owner TIANJIN UNIV
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