Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids
Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids
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DOI：
10.3390/ijms21030697
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发表时间：
2020-01
影响因子：
5.6
通讯作者：
E. A. Vázquez-Montelongo;José Enrique Vázquez-Cervantes;G. A. Cisneros
中科院分区：
文献类型：
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作者：
E. A. Vázquez-Montelongo;José Enrique Vázquez-Cervantes;G. A. Cisneros
离子液体溶液的计算机模拟已成为研究涉及这些溶剂的体系的各种物理、化学和催化性质的有用工具。经典分子动力学和混合量子力学/分子力学（QM/MM）计算IL系统提供了重要的见解，在原子水平上。本文综述了离子液体体系中多极性和可极化的AMOEBA-IL力场的发展和应用。AMOEBA-IL的参数化方法依赖于总量子力学（QM）分子间相互作用能的再现和QM能量分解分析。这种方法已被用来开发参数的咪唑和吡咯烷离子液体与各种无机阴离子。AMOEBA-IL已被用于研究和预测各种系统的性质，包括净IL和IL混合物，水交换反应的镧系离子在IL混合物，IL基液-液萃取，和IL对苯胺保护反应的影响。
Computational simulations of ionic liquid solutions have become a useful tool to investigate various physical, chemical and catalytic properties of systems involving these solvents. Classical molecular dynamics and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations of IL systems have provided significant insights at the atomic level. Here, we present a review of the development and application of the multipolar and polarizable force field AMOEBA for ionic liquid systems, termed AMOEBA–IL. The parametrization approach for AMOEBA–IL relies on the reproduction of total quantum mechanical (QM) intermolecular interaction energies and QM energy decomposition analysis. This approach has been used to develop parameters for imidazolium– and pyrrolidinium–based ILs coupled with various inorganic anions. AMOEBA–IL has been used to investigate and predict the properties of a variety of systems including neat ILs and IL mixtures, water exchange reactions on lanthanide ions in IL mixtures, IL–based liquid–liquid extraction, and effects of ILs on an aniline protection reaction.