Atomistic Structure Generation and Gas Adsorption Simulations of Microporous Polymer Networks
作者： Lauren J. Abbott , Coray M. Colina
DOI: 10.1021/MA200303P
关键词:
摘要: A new general procedure for generating structures atomistic simulations of network polymers is presented. In the presented algorithm, cross-linking and chain formation occur in cycles along with equilibrations to “polymerize” microporous polymer networks. The was validated by application a hyper-cross-linked polymer, poly(dichloroxylene), but can be applied other networks as well. simulated samples were characterized degrees porosity measurements, their adsorption behavior grand canonical Monte Carlo (GCMC) simulations. Two important factors significant microporosity determined: (a) degree (b) concentration system during cross-linking. effects these two examined compared similarly observed experimental trends. methodology here thus promising technique designing not only also amorph...
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