Molecular Simulation of Gas Permeability in Polyphosphazenes

摘要 提案编号：9810320 提案类型： 研究者发起的 主要研究者： 乔尔河油炸 所属单位： 辛辛那提大学 该补助金通过化学和运输系统司界面，运输和分离计划的分离和纯化计划子要素授予。校长 调查员是辛辛那提大学的乔尔·弗里德博士。该研究是气体分子通过聚磷腈型膜传输的基础研究。这些材料包括 相对较新且非常有趣的一类无机聚合物。 它们的化学稳定性使它们成为各种应用的优秀候选者，并且它们的性能可以通过以下方式高度调节： 修饰取代基。研究的重点是特定聚磷腈的化学结构与气体传输特性之间的相关性。特别令人感兴趣的是在这些材料中的O2传输的重点，已被实验发现具有极高的渗透性O2。该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质的大小，形状和电子结构相关联。 该研究预计将对气体通过膜系统传输的知识基础产生影响，并将允许更好地设计基于聚磷腈的膜。

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.