聚合物
吸附
甲烷
表征(材料科学)
材料科学
散射
从头算
化学工程
工作(物理)
化学物理
化学
高分子化学
物理化学
热力学
纳米技术
有机化学
复合材料
物理
光学
工程类
作者
Gregory S. Larsen,Licong Peng,Kyle E. Hart,Coray M. Colina
出处
期刊:Macromolecules
[American Chemical Society]
日期:2011-08-03
卷期号:44 (17): 6944-6951
被引量:177
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.
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