Polymers in ionic liquids

威斯康星大学的Arun Yethiraj获得了化学理论、模型和计算方法项目的支持，以开发聚合物和离子液体的粗粒度模型。主要关注的量是相行为。通过研究单链性质、链间缔合自由能以及聚合物在单相区的性质，将获得物理洞察力。对离子液体溶液特别感兴趣的是聚合物行为和溶剂的纳米结构非均相性质之间的相关性。拟议的研究将侧重于化学细节和溶剂效应对聚合物性能的影响。到目前为止，这一直是一个尚未探索的研究领域。Yethiraj团队将开展研究，了解聚合物在离子液体中溶解时的行为。离子液体有可能替代对环境无害的溶剂。这项研究的目的是开发聚合物和离子液体的化学现实模型，这些模型包含高水平的细节，但仍然可以进行大规模的真实分子量计算。这将通过适应生物系统分子模型发展的最新进展来实现。

Arun Yethiraj of the University of Wisconsin is supported by an award from the Chemical Theory, Models and Computational Methods program to develop coarse-grained models for polymers and ionic liquids. The quantity of primary interest is the phase behavior. Physical insight will be obtained by studying single chain properties, the free energy of association between chains, and the properties of the polymers in the one phase region. Of particular interest for ionic liquid solutions is the correlation between the polymer behavior and the nano-structured heterogeneous nature of the solvent. The proposed research will focus on the role of chemical details and solvent effects on the properties of the polymers. This has been an un-explored area of research to date.The Yethiraj group will carry out research on understanding how polymers behave when they are dissolved in ionic liquids. Ionic liquids have the potential to substitute for environmentally less benign solvents. The research is aimed at developing chemically realistic models for polymers and ionic liquids that incorporate a high level of detail, but are nevertheless amenable to large-scale computation for realistic molecular weights. This will be achieved by adapting recent advances in the development of molecular models for biological systems.