Method for simulating linear polymer crystallization

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...

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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 time; Second, The crystallographic structure information obtained by the current structure determination method cannot fully present the crystallization behavior of polymers, and some crystallization behaviors on the microscopic scale, such as the arrangement process of molecular chains from disorder to order, cannot be revealed

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