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Influences of van der waals volume of substitute groups on CO 2 permselectivity of polyimide‐A molecular simulation study
Author(s) -
Nie Fei,
He Gaohong,
Liu Yuanfa,
Zhao Wei,
Ju Jia
Publication year - 2014
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.41082
Subject(s) - polyimide , van der waals force , polymer , polymer chemistry , permeability (electromagnetism) , materials science , selectivity , pendant group , side chain , gas separation , volume (thermodynamics) , chemistry , polymer science , thermodynamics , molecule , composite material , organic chemistry , membrane , physics , catalysis , biochemistry , layer (electronics)
Polyimide (PI) as a typical glassy polymer material was investigated by molecular simulation to reveal the relationship between polymer molecular structure and its gas separation properties. The influences of van der waals volume ( V w ) on CO 2 permselectivity of PI polymers (with four kinds of backbone substitute groups and a series of side substitute groups from small to large volume) and V w was proposed as an intermediate to establish the relationship between the substitute group and permselectivity. The results show that the CO 2 permeability ( P ) simply increases and CO 2 /N 2 selectivity ( S ) decreases with the increasing V w of side substitute groups. The linear fitline of P‐V w is much suitable to describe and predict the effect of the increasing V w of side substitute group on improving permeability by analyzing the experimental and calculated CO 2 permeability. The increasing V w of backbone substitute group can slow down the increasing of CO 2 permeability, but result in the decreasing first and then recovering to the original level. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2014 , 131 , 41082.