Coarse-grained modeling and multi-properties simulation of amorphous polyethylene

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

Computational Materials Science Pub Date : 2025-02-05 DOI:10.1016/j.commatsci.2025.113670

Xueming Yang , Tianfu Yu , Xiaozhong Zhang , Yongfu Ma , Jianfei Xie

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Abstract

In this paper, a coarse-grained (CG) model of amorphous polyethylene (PE) has been developed, and the potential parameters of CG have also been derived. Accordingly, the multi-properties of amorphous PE such as its density, glass transition temperature (T_g), mechanical and thermal properties are studied by using Coarse-Grained Molecular Dynamics (CGMD) simulations. The potential parameters of CG model have been derived via an iterative Boltzmann inversion (IBI) method, and the bond lengths, bond angles and pair distributions obtained in CGMD simulations match well with those obtained in all-atom molecular dynamics (AAMD) simulations. The obtained potential parameters can be utilized to accurately reproduce the density, T_g and mechanical properties of amorphous PE, but the thermal conductivity returned by the CG model is only 1/2 of the actual value. Furthermore, the reasons for the lower thermal conductivity are discussed.

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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.