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Molecular modeling of free volume distributions of amorphous membrane polymers

机译:非晶膜聚合物的自由体积分布的分子建模

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The paper deals with important differences in the distribution of free volume in high and low free volume polymers as indicated by a joint investigation utilizing molecular modeling and positron annihilation lifetime (PALS) studies.The main focus of this paper ison the molecular modeling approach.The first set of polymers in question are the ultra-high free volume polymer poly(1-(trimethylsilyl)-1-propyne) (PTMSP) and two polystyrene derivatives containing Si and F.Extended equilibration procedures were necessary to obtain reasonable packing models for the polymers.
机译:本文涉及高低自由体积聚合物中自由体积分布的重要差异,如同利用分子建模和正电子湮灭寿命(PALS)研究所示。本文的主要重点是分子建模方法。第一种有问题的聚合物是超高自由体积聚合物聚(1-(三甲基甲硅烷基)-1-pharyne)(PTMSP)和含有Si和F.扩展的平衡程序的两个聚苯乙烯衍生物是必要的,以获得合理的包装模型聚合物。

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