Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics

IF 1.8 4区工程技术 Q3 POLYMER SCIENCE

Macromolecular Theory and Simulations Pub Date : 2023-07-18 DOI:10.1002/mats.202370007

Yoshitake Suganuma, James A. Elliott

引用次数: 0

Abstract

Front Cover: In article number 2300014, Yoshitake Suganuma and James A. Elliott investigate the effect of crosslink density on mechanical properties of isotactic polypropylene (iPP) by the dissipative particle dynamics (DPD) method. Coarse-grained structures of iPP (blue chains) with different numbers of crosslinks (magenta spheres) are developed from an all-atom model of iPP by Bayesian optimization, and their tensile tests are performed in DPD simulations.

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用耗散粒子动力学分离交联密度对等规聚丙烯力学性能的影响

封面:在2300014号文章中，Yoshitake Suganuma和James A. Elliott用耗散粒子动力学(DPD)方法研究了交联密度对等规聚丙烯(iPP)力学性能的影响。采用贝叶斯优化方法，从iPP的全原子模型出发，得到了具有不同交联数(品红球)的iPP(蓝链)粗粒结构，并在DPD模拟中进行了拉伸试验。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Macromolecular Theory and Simulations 工程技术-高分子科学

CiteScore

3.00

自引率

14.30%

发文量

审稿时长

2 months

期刊介绍： Macromolecular Theory and Simulations is the only high-quality polymer science journal dedicated exclusively to theory and simulations, covering all aspects from macromolecular theory to advanced computer simulation techniques.