近似三维参考相互作用位点模型（RISM）分子溶剂化理论在乙腈溶剂中的应用。

Application of the Approximate 3D-Reference Interaction Site Model (RISM) Molecular Solvation Theory to Acetonitrile as Solvent.

机构信息

Department of Mechanical Engineering, University of Alberta, 10-203 Donadeo Innovation Centre for Engineering, 9211-116 Street NW, Edmonton, Alberta T6G 1H9, Canada.

Nanotechnology Research Centre, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada.

出版信息

J Phys Chem B. 2020 Jun 4;124(22):4590-4597. doi: 10.1021/acs.jpcb.0c03230. Epub 2020 May 20.

DOI:10.1021/acs.jpcb.0c03230

PMID:32392049

Abstract

The integral equation formalism based reference interaction site model (RISM) molecular solvation theory is applied to pure liquid acetonitrile and water-acetonitrile binary mixtures of different compositions. Solvate formation of d- and f-block ions by ACN is also calculated to check applicability of the RISM theory. The generalized Amber force field (GAFF) and the universal force field (UFF) parameters were found to be suitable for applications with the RISM theory for acetonitrile solvent. The presence of local microsolvated clusters for water-acetonitrile mixtures is validated in the RISM calculations.

摘要

基于积分方程形式的参考相互作用位点模型（RISM）分子溶剂化理论被应用于纯液态乙腈和不同组成的水-乙腈二元混合物。还计算了 d-和 f-族离子与乙腈的溶剂化作用，以检验 RISM 理论的适用性。发现广义 Amber 力场（GAFF）和通用力场（UFF）参数适用于 RISM 理论在乙腈溶剂中的应用。在 RISM 计算中验证了水-乙腈混合物存在局部微溶剂化簇。