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通过分子模拟确定噻吩在[CMIM][BF、Cl、Br、CHCOO]离子液体中的过量化学势。

Excess chemical potential of thiophene in [CMIM] [BF, Cl, Br, CHCOO] ionic liquids, determined by molecular simulations.

作者信息

Velarde-Salcedo Marco V, Sánchez-Badillo Joel, Gallo Marco, López-Lemus Jorge

机构信息

Facultad de Ciencias, Universidad Autónoma del Estado de México Instituto Literario No. 100, Col. Centro Toluca Estado de México C.P. 50000 Mexico.

Facultad de Ingeniería en Tecnología de la Madera, Universidad Michoacana de San Nicolás de Hidalgo Fco. J. Múgica S/N Morelia Michoacán C. P. 58030 Mexico.

出版信息

RSC Adv. 2021 Sep 2;11(47):29394-29406. doi: 10.1039/d1ra04615b. eCollection 2021 Sep 1.

DOI:10.1039/d1ra04615b
PMID:35479577
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9040597/
Abstract

The excess chemical potential of thiophene in imidazolium-based ionic liquids [Cmim][BF], [Cmim][Cl], [Cmim][Br], and [Cmim][CHCOO] were determined by means of molecular dynamics in conjunction with free energy perturbation techniques employing non-polarizable force fields at 300 K and 343.15 K. In addition, energetic and structural analysis were performed such as: interaction energies, averaged noncovalent interactions, radial, and combined distribution functions. The results from this work revealed that the ionic liquids (ILs) presenting the most favorable excess chemical potentials ([Cmim][BF], [Cmim][CHCOO]) are associated with the strongest energetic interaction between the thiophene molecule and the ionic liquid anion, and with the weakest energetic interaction between the thiophene molecule and the ionic liquid cation.

摘要

在300 K和343.15 K温度下，借助分子动力学结合自由能微扰技术，采用非极化力场，测定了噻吩在咪唑基离子液体[Cmim][BF]、[Cmim][Cl]、[Cmim][Br]和[Cmim][CHCOO]中的过量化学势。此外，还进行了能量和结构分析，如相互作用能、平均非共价相互作用、径向分布函数和组合分布函数。这项工作的结果表明，具有最有利过量化学势的离子液体（[Cmim][BF]、[Cmim][CHCOO]）与噻吩分子和离子液体阴离子之间最强的能量相互作用以及噻吩分子和离子液体阳离子之间最弱的能量相互作用相关。

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