Molecular Simulation of the Crystallization of Polyethylene Nanocomposites: The Effect of Surface Affinity of Nanofillers
-
Published:2023-06
Issue:1
Volume:409
Page:
-
ISSN:1022-1360
-
Container-title:Macromolecular Symposia
-
language:en
-
Short-container-title:Macromolecular Symposia
Author:
Rueangsri Kanokporn1,
Vao‐soongnern Visit1ORCID
Affiliation:
1. School of Chemistry, Institute of Science Suranaree University of Technology Nakhon Ratchasima 30000 Thailand
Abstract
AbstractMonte Carlo simulation of coarse‐grained models is used to investigate the effect of polymer–nanofiller interaction on the structural formation of polyethylene nanocomposites with stepwise cooling from the melts. Polyethylene (PE) is represented by the rotational isomeric state (RIS) model and the Lennard–Jones potential function for intrachain energetics and non‐bonded interactions, respectively. Crystallization is monitored using the fraction of trans state and the orientation order parameter at bond and chain scale. The results show that PE nanocomposites with repulsive polymer–surface interaction can enhance faster structural formation and induce larger degree of the ordered structures. On the other hand, nanofiller with attractive polymer–surface interaction causes the chain with lower amount of trans conformation resulted in less ordered structures.
Funder
National Research Council of Thailand
Suranaree University of Technology
Subject
Materials Chemistry,Polymers and Plastics,Organic Chemistry,Condensed Matter Physics
Cited by
1 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献