Eduard-Zintl-Institut für Anorganische und Physikalische Chemie and Center of Smart Interfaces, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt, Germany.
Chemphyschem. 2012 May 14;13(7):1791-801. doi: 10.1002/cphc.201200039. Epub 2012 Apr 19.
A computational study into the molecular origin of viscosity in ionic liquids via a combined quantitative structure-property relationship (QSPR) and molecular dynamics (MD) approach is presented. QSPR models are developed for ionic liquids containing the bis[(trifluoromethyl)sulfonyl]imide (TFSI) anion using literature data. The best models thus developed are used to identify persistently well-correlating molecular descriptors for further investigation by MD. By modifying the force field of a simple ionic liquid, 1-butyl-3-methylimidazolium hexafluorophosphate [bmim][PF(6)], the efficacy of the charged partial surface area (CPSA) descriptor is examined. Finally, by building QSPR models from the MD data and calculations derived from the CPSA descriptor, potential routes for improved prediction of ionic liquid viscosity are proposed.
通过结合定量结构-性质关系（QSPR）和分子动力学（MD）方法，对离子液体粘度的分子起源进行了计算研究。使用文献数据为含有双[（三氟甲基）磺酰基]亚胺（TFSI）阴离子的离子液体开发了 QSPR 模型。由此开发的最佳模型用于识别持久相关性良好的分子描述符，以便通过 MD 进行进一步研究。通过修改简单离子液体 1-丁基-3-甲基咪唑六氟磷酸盐 [bmim][PF（6）]的力场，研究了带电部分表面积（CPSA）描述符的有效性。最后，通过从 MD 数据和源自 CPSA 描述符的计算构建 QSPR 模型，提出了改进离子液体粘度预测的潜在途径。
