Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity

被引：181

作者：

Larsen, Gregory S. ^{[1
]}

Lin, Ping ^{[2
]}

Hart, Kyle E. ^{[1
]}

Colina, Coray M. ^{[1
]}

机构：

[1] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

[2] Penn State Univ, Mat Simulat Ctr, University Pk, PA 16802 USA

来源：

MACROMOLECULES | 2011年 / 44卷 / 17期

基金：

美国国家科学基金会;

关键词：

UNITED-ATOM DESCRIPTION; X-RAY-SCATTERING; TRANSFERABLE POTENTIALS; PHASE-EQUILIBRIA; ORGANIC MATERIALS; HYDROGEN STORAGE; POROUS MATERIALS; ADSORPTION; DYNAMICS; POLYSTYRENE;

D O I：

10.1021/ma200345v

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Polymers of intrinsic microporosity, or PIMs, are characterized by rigid and nonlinear or nonplanar backbones that inhibit space efficient packing, thus creating microporosity. PIM-1 has been well studied by both simulations and experiments and is compared in this work to two different PIM-1-like polymers, PIM-1c and PIM-1n. A detailed method for the generation of representative structures, including charge assignment from ab initio calculations, is presented along with simulated characterization of the pore size distributions, surface areas, structure factors, and methane adsorption isotherms. Simulated scattering for PIM-1c and PIM-1n show similar characteristic peaks as PIM-1, suggesting similar conformations. Adsorption isotherms of methane in PIM-1, PIM-1c, and PIM-1n were also predicted and compared to experimental data for PIM-1.

引用

页码：6944 / 6951

页数：8

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