聚合物材料力学性能的计算机模拟

doi:10.11949/j.issn.0438-1157.20150642

摘要/Abstract

摘要：

聚合物材料的宏观力学性能与其微观结构具有密切的关系,计算机模拟是研究这种结构与性能关系的重要手段之一,近年来国内外学者已经发展了多种模拟方法并从不同尺度来模拟聚合物材料的力学性能。本文综述了不同方法在聚合物材料力学性能模拟研究中的应用,重点介绍了Monte Carlo模拟、分子动力学模拟和基于弹簧格子模型的多尺度模拟这3种常见模拟方法的应用情况,如在分子动力学模拟中重点关注无定形聚合物玻璃态、结晶聚乙烯和部分非均质体系,而在多尺度模拟中则重点关注复杂的非均质聚合物体系,并讨论了各种方法的应用前景及亟待解决的问题。

关键词: 聚合物, 力学性能, 分子动力学, 弹簧格子模型, 多尺度, 计算机模拟

Abstract:

Macroscopic mechanical properties are strongly related to their microstructures, and computer simulation is an important approach to explore this inherent structure-property relationship. During the last decades, different simulation methods were proposed to describe the mechanical behavior of polymer materials at different scales. This paper reviews recent computer simulation studies in mechanical properties of polymer materials. Monte Carlo simulation, molecular dynamics simulation as well as lattice spring model based multi-scale simulation are reviewed in detail. The application of molecular dynamics simulations in the polymer glass, crystalline polyethylene and some heterogeneous polymers are discussed, while the application of multi-scale simulation in complicated heterogeneous materials are considered, such as phase separated block copolymers. Finally, the limitation and the application prospects of different methods are discussed.

Key words: polymer, mechanical properties, molecular dynamics, lattice spring model, multiscale, computer simulation

中图分类号:

O631.2

邓声威, 黄永民, 刘洪来, 胡英. 聚合物材料力学性能的计算机模拟[J]. 化工学报, 2015, 66(8): 2767-2772.

DENG Shengwei, HUANG Yongmin, LIU Honglai, HU Ying. Computer simulation of mechanical properties of polymer materials[J]. CIESC Journal, 2015, 66(8): 2767-2772.

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