Molecular Simulation of Gas Permeability in Polyphosphazenes

摘要建议编号：9810320提案类型：调查员发起首席调查员：乔尔·R·弗里德隶属关系：辛辛那提大学这笔赠款是通过界面的分离和纯化计划子元素授予的，化学和运输系统司的运输和分离计划。首席研究员是辛辛那提大学的乔尔·弗里德博士。该研究是气体分子在聚磷腈类膜中传输的基础性研究。这些材料包括一类相对较新和非常有趣的无机聚合物。它们的化学稳定性使它们成为各种应用的极佳候选者，并且它们的性质可以通过修饰取代基来高度调节。研究的重点是特定聚磷腈的化学结构与气体输运特性之间的关系。特别令人感兴趣的是这些材料中O2传输的重点，实验发现这些材料对O2具有极高的渗透性。这项研究涉及一种计算机模拟方法来模拟气体传输，以寻求将聚合物自由体积与扩散物种的大小、形状和电子结构相关联。这项研究预计将对气体通过膜系统传输的知识库产生影响，并将使基于聚磷腈的膜得到更好的设计。

Abstract Proposal No: 9810320 Proposal Type: Investigator Initiated Principal Investigator: Joel R. Fried Affiliation: University of Cincinnati This grant is awarded through the Separations and Purification Program sub-element of the Interfacial, Transport and Separations Program of the Chemical and Transport Systems Division. The principal investigator is Dr. Joel Fried at the University of Cincinnati. The research is a fundamental study of the transport of gas molecules through polyphosphazene type membranes. These materials comprise a relatively new and extremely interesting class of inorganic polymers. Their chemical stability make them excellent candidates for a various applications, and their properties can be highly tuned through modifying substituent groups. The focus of the research is the correlation between the chemical structure of specific polyphosphazenes and the characteristics of gas transport . Of particular interest is the focus on O2 transport in these materials which have been experimentally found to have an extremely high permeability to O2. The research involves a computer simulation approach to model gas transport to seek to correlate the polymer free volume with the size, shape and electronic structure of the diffusing species. The research is expected to have an impact on the knowledge base of gas transport through membrane systems, and will allow better design of membranes based on polyphosphazenes.