全原子力场预测聚合物性能的研究进展：以聚甲基丙烯酸甲酯和聚异丁烯聚合物体系为例

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2025-04-03 DOI:10.1016/j.commatsci.2025.113861

R.L. Nkepsu Mbitou, F. Bedoui

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引用次数: 0

摘要

本综述的策略是列出并讨论最常用的第一类和第二类原子力场。详细介绍了相应的力场参数，并就每一代力场的功能形式差异进行了说明。通过比较两种聚合物测试用例的模拟性能值与实验值，验证了各力场的有效性。结果表明，II类力场更便于预测非晶聚合物体系的热力学性能，可以作为纳米颗粒增强聚合物的分子模拟的良好候选者。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

A review on all-atom force fields capabilities to predict polymer properties: Case of poly(methyl methacrylate) and polyisobutylene polymer systems

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A review on all-atom force fields capabilities to predict polymer properties: Case of poly(methyl methacrylate) and polyisobutylene polymer systems

The strategy of this review is to list and discuss the most commonly used Class I and Class II atomistic force fields. The corresponding force-field parameters are detailed, and the functional form difference is mentioned in terms of each generation of the force field. The validity of each force field was checked by comparing the simulated properties values of two polymer test cases, with their experimental values. It was observed that Class II force fields are more convenient for predicting the thermomechanical properties of amorphous polymer systems, and they could be good candidates for molecular simulations of polymers reinforced by nanoparticles.

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.