The study on the gas permeabilities of the ethylene/1-hexene copolymer by molecular dynamics simulation

Sizhu Wu; Jun Yi; Lishu Zhiang; Liqun Zhang; James E. Mark

doi:10.1142/s0217979208051285

The study on the gas permeabilities of the ethylene/1-hexene copolymer by molecular dynamics simulation

Sizhu Wu
, Jun Yi
, Lishu Zhiang
, Liqun Zhang
, James E. Mark

科研成果: 期刊稿件 › 文章 › 同行评审

4 引用（Scopus）

摘要

In this research, molecular dynamics(MD) simulations were used to study the transport properties of small gas molecules in poly(ethylene-co-1-hexene) copolymer. The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) forcefield was applied. The diffusion coefficients were obtained from MD (NVT ensemble). The results indicated that the diffusion coefficient of oxygen increased with increasing 1-hexene content in copolymer membrane.

源语言	英语
页（从-至）	5859-5864
页数	6
期刊	International Journal of Modern Physics B
卷	22
期	31-32
DOI	https://doi.org/10.1142/s0217979208051285
出版状态	已出版 - 30 12月 2008
已对外发布	是

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abstract = "In this research, molecular dynamics(MD) simulations were used to study the transport properties of small gas molecules in poly(ethylene-co-1-hexene) copolymer. The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) forcefield was applied. The diffusion coefficients were obtained from MD (NVT ensemble). The results indicated that the diffusion coefficient of oxygen increased with increasing 1-hexene content in copolymer membrane.",

keywords = "Diffusion coefficient, Diffusion selectivity, Ethylene/1-hexene, Molecular dynamics",

author = "Sizhu Wu and Jun Yi and Lishu Zhiang and Liqun Zhang and Mark, \{James E.\}",

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AU - Wu, Sizhu

AU - Yi, Jun

AU - Zhiang, Lishu

AU - Zhang, Liqun

AU - Mark, James E.

PY - 2008/12/30

Y1 - 2008/12/30

N2 - In this research, molecular dynamics(MD) simulations were used to study the transport properties of small gas molecules in poly(ethylene-co-1-hexene) copolymer. The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) forcefield was applied. The diffusion coefficients were obtained from MD (NVT ensemble). The results indicated that the diffusion coefficient of oxygen increased with increasing 1-hexene content in copolymer membrane.

AB - In this research, molecular dynamics(MD) simulations were used to study the transport properties of small gas molecules in poly(ethylene-co-1-hexene) copolymer. The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) forcefield was applied. The diffusion coefficients were obtained from MD (NVT ensemble). The results indicated that the diffusion coefficient of oxygen increased with increasing 1-hexene content in copolymer membrane.

KW - Diffusion coefficient

KW - Diffusion selectivity

KW - Ethylene/1-hexene

KW - Molecular dynamics

UR - https://www.scopus.com/pages/publications/62249100615

U2 - 10.1142/s0217979208051285

DO - 10.1142/s0217979208051285

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JO - International Journal of Modern Physics B

JF - International Journal of Modern Physics B

IS - 31-32

ER -

The study on the gas permeabilities of the ethylene/1-hexene copolymer by molecular dynamics simulation

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