Excess chemical potential of thiophene in [C4MIM] [BF4, Cl, Br, CH3COO] ionic liquids, determined by molecular simulations

被引：4

作者：

Velarde-Salcedo, Marco V. ^{[1
]}

Sanchez-Badillo, Joel ^{[2
]}

Gallo, Marco ^{[3
]}

Lopez-Lemus, Jorge ^{[1
]}

机构：

[1] Univ Autonoma Estado Mexico, Fac Ciencias, Inst Literario 100, Toluca 50000, Estado De Mexic, Mexico

[2] Univ Michoacana, Fac Ingn Tecnol Madera, Fco J Mugica S-N, Morelia 58030, Michoacan, Mexico

[3] Tecnol Nacl Mexico ITCJ, Av Tecnol 1340, Cd Juarez 32500, Chihuahua, Mexico

来源：

RSC ADVANCES | 2021年 / 11卷 / 47期

关键词：

FORCE-FIELD PARAMETERS; ACTIVITY-COEFFICIENTS; INFINITE DILUTION; AB-INITIO; 1-BUTYL-3-METHYLIMIDAZOLIUM TETRAFLUOROBORATE; EXTRACTIVE DESULFURIZATION; THERMODYNAMIC PROPERTIES; VOLUMETRIC PROPERTIES; DYNAMICS SIMULATIONS; HYDROGEN-SULFIDE;

D O I：

10.1039/d1ra04615b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The excess chemical potential of thiophene in imidazolium-based ionic liquids [C(4)mim][BF4], [C(4)mim][Cl], [C(4)mim][Br], and [C(4)mim][CH3COO] 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 ([C(4)mim][BF4], [C(4)mim][CH3COO]) 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.

引用

页码：29394 / 29406

页数：13

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