Molecular dynamics simulation of diffusion of gases in pure and silica-filled poly(1-trimethylsilyl-1-propyne) [PTMSP]

Nanocomposites have been extensively applied, and molecular dynamics simulation techniques have been applied to study the diffusion of gases (H2, O2, N2, CO2, CH4, n-C4H10) through pure and filled with silica particle poly(1-trimethylsilyl-1-propyne) [PTMSP]. The aim for this research is to explore...

Full description

Saved in:
Bibliographic Details
Published in:Polymer (Guilford) 2006-06, Vol.47 (14), p.5206-5212
Main Authors: Zhou, Jun-Hong, Zhu, Rui-Xin, Zhou, Jin-Ming, Chen, Min-Bo
Format: Article
Language:English
Subjects:
Applied sciences
Exact sciences and technology
Miscellaneous
Molecular dynamics simulation
Organic polymers
Physicochemistry of polymers
Properties and characterization
PTMSP
Silica
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Nanocomposites have been extensively applied, and molecular dynamics simulation techniques have been applied to study the diffusion of gases (H2, O2, N2, CO2, CH4, n-C4H10) through pure and filled with silica particle poly(1-trimethylsilyl-1-propyne) [PTMSP]. The aim for this research is to explore and investigate the effect of silica particle on the diffusion of gases in polymer. The diffusion coefficients of gases were determined via NVT molecular dynamics simulation using the COMPASS force field up to 500 or 1000ps simulation time. We have focused on the effect of the concentration and the size of the silica particles on diffusion coefficients of gases and the changes of free volume and translational dynamics and intermolecular energies. It has been found that the addition of silica particle to PTMSP increased the diffusion coefficients of gases by enhancing the free volume of polymer.
ISSN:0032-3861
1873-2291
DOI:10.1016/j.polymer.2006.05.041