Effect of Molecular Weight on Reactive Molecular Dynamics Simulations : Guiding the Theoretical Study for Macromolecules at an Atomic Level

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Wu Chen
  • Hai-Tao Duan
  • Ya-Ling Xiang
  • Song Chen
  • Sheng-Peng Zhan
  • Ka-Li Gu
  • Hong-Fei Shang
  • Jian Li

Detail(s)

Original languageEnglish
Pages (from-to)27620-27629
Journal / PublicationJournal of Physical Chemistry C
Volume119
Issue number49
Publication statusPublished - 10 Dec 2015

Abstract

Some constructions of the molecular model for reactive molecular dynamics (RMD) simulations have neglected the effect of molecular weight on the RMD results. A computational methodology for generating structural models of amorphous ultrahigh molecular weight polyethylene (UHMWPE) with different degrees of polymerization was thus proposed. The methodology was then used in RMD simulations of three types of molecular models for UHMWPE with 20, 40, and 80 vinyl monomers. The accuracy of the model has been discussed by comparing the RMD results with experimental data previously available in the literature. Results have confirmed that the atomic model with larger molecular weight allows (i) exact calculations of the diffusion coefficient and (ii) accurate prediction of the cross-linked reaction. The RMD simulations provide the basic data for understanding and further studying the chemical reaction of other interesting macromolecules.

Citation Format(s)

Effect of Molecular Weight on Reactive Molecular Dynamics Simulations : Guiding the Theoretical Study for Macromolecules at an Atomic Level. / Chen, Wu; Duan, Hai-Tao; Hua, Meng; Xiang, Ya-Ling; Chen, Song; Zhan, Sheng-Peng; Gu, Ka-Li; Shang, Hong-Fei; Li, Jian.

In: Journal of Physical Chemistry C, Vol. 119, No. 49, 10.12.2015, p. 27620-27629.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review