Cavity size distributions in high free volume glassy polymers by molecular simulation

被引：57

作者：

Wang, XY ^{[1
]}

Lee, KM ^{[1
]}

Lu, Y ^{[1
]}

Stone, MT ^{[1
]}

Sanchez, IC ^{[1
]}

Freeman, BD ^{[1
]}

机构：

[1] Univ Texas, Dept Chem Engn, Austin, TX 78712 USA

来源：

POLYMER | 2004年 / 45卷 / 11期

关键词：

poly(1-trimethylsilyl-1-propyne); fractional free volume; cavity size distribution;

D O I：

10.1016/j.polymer.2004.01.080

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Two very permeable polymers, poly(1-trimethylsilyl-1-propyne) (PTMSP) and a random copolymer of tetrafluoroethylene and 2.2-bis(trifluoromethyl)-4,5-difluoro-1,3-dioxole (TFE/BDD), have very similar and large fractional free volumes (FFV), but very different permeabilities. Using atomistic models, cavity size (free volume) distributions determined by a combination of molecular dynamic and Monte Carlo methods are consistent with the observation that PTMSP is more permeable than TFE/BDD. The average spherical cavity size in PTMSP is 11.2 Angstrom whereas it is only 8.2 Angstrom in TFE/BDD. These cavity size distributions determined by simulation are also consistent with free volume distributions determined by positron annihilation lifetime spectroscopy. (C) 2004 Published by Elsevier Ltd.

引用

页码：3907 / 3912

页数：6

共 50 条

[1] Molecular simulation and experimental study of substituted polyacetylenes: Fractional free volume, cavity size distributions and diffusion coefficients
Wang, Xiao-Yan
Raharjo, Roy D.
Lee, Hyuck J.
Lu, Ying
Freeman, B. D.
Sanchez, I. C.
JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (25): : 12666 - 12672
[2] Modeling transport properties in high free volume glassy polymers
Wang, XY
Lee, KM
Lu, Y
Stone, MT
Sanchez, IC
Freeman, BD
NEW POLYMERIC MATERIALS, 2005, 916 : 187 - 200
[3] Molecular modeling of free volume distributions of amorphous membrane polymers
Hofmann, D
Heuchel, M
Yampolskii, Y
MEMBRANES-PREPARATION, PROPERTIES AND APPLICATIONS, 2003, 752 : 149 - 154
[4] Structure and Properties of High and Low Free Volume Polymers Studied by Molecular Dynamics Simulation
Mazo, Mikhail
Balabaev, Nikolay
Alentiev, Alexandre
Strelnikov, Ivan
Yampolskii, Yury
COMPUTATION, 2019, 7 (02)
[5] Free volume distributions in glassy polymer membranes:: Comparison between molecular modeling and experiments
Nagel, C
Schmidtke, E
Günther-Schade, K
Hofmann, D
Fritsch, D
Strunskus, T
Faupel, F
MACROMOLECULES, 2000, 33 (06) : 2242 - 2248
[6] Nanostructure of free volume in glassy polymers as studied by probe methods and computer simulation.
Yampolskii, Y
Shantarovich, V
Hofmann, D
Heuchel, M
Khotimskii, V
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2001, 222 : U363 - U363
[7] Analysis and utilization of cryogenic sorption isotherms for high free volume glassy polymers
Minelli, Matteo
Pimentel, Brian R.
Jue, Melinda L.
Lively, Ryan P.
Sarti, Giulio C.
POLYMER, 2019, 170 : 157 - 167
[8] A molecular simulation study of cavity size distributions and diffusion in para and meta isomers
Wang, XY
Veld, PJI
Lu, Y
Freeman, BD
Sanchez, IC
POLYMER, 2005, 46 (21) : 9155 - 9161
[9] FREE-VOLUME DISTRIBUTIONS IN AMORPHOUS POLYMERS
CHOW, TS
MACROMOLECULAR THEORY AND SIMULATIONS, 1995, 4 (03) : 397 - 404
[10] Transient and steady-state effective diffusivity in high free volume glassy polymers
Baschetti, Marco Giacinti
Doghieri, Ferruccio
Freeman, Benny
Sarti, Giulio C.
JOURNAL OF MEMBRANE SCIENCE, 2009, 344 (1-2) : 144 - 154

← 1 2 3 4 5 →