High-pressure behavior of 2-hydroxyethylammonium acetate ionic liquid: Experiment and molecular dynamics

被引：12

作者：

Ghahramani, S. ^{[1
]}

Yousefi, F. ^{[1
]}

Hosseini, S. M. ^{[2
]}

Aparicio, S. ^{[3
]}

机构：

[1] Univ Yasuj, Dept Chem, Yasuj 75914353, Iran

[2] Univ Hormozgan, Fac Sci, Dept Chem, Bandar Abbas 71961, Iran

[3] Univ Burgos, Dept Chem, Burgos 09001, Spain

来源：

JOURNAL OF SUPERCRITICAL FLUIDS | 2020年 / 155卷

关键词：

Ionic liquids; Hydroxyl ammonium; High-pressure behavior; Thermophysics; Molecular dynamics; THERMODYNAMIC PROPERTIES; AMMONIUM; IMIDAZOLIUM; DENSITIES; EQUATION; PACKAGE;

D O I：

10.1016/j.supflu.2019.104664

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The behavior of 2-hydroxyethylammonium acetate ionic liquid under high-pressure was studied using a combined experimental and molecular simulation approach. PVT behavior was experimentally inferred by density measurements using high-pressure vibrating tube densimetry in the 298.15-328.15 K and 0.1-40 MPa temperature and pressure ranges. Experimental data were correlated by the use of a Tait-type equation, from which the derived mechanical coefficients were calculated. Likewise, a molecular dynamics study in the same pressure - temperature range was carried out to infer the changes in fluid's properties upon compression. The evolution of hydrogen bonding, ions packing and additional nanoscopic features were studied by simulation results, thus allowing to analyze the relationships between micro and macroscopic features. (C) 2019 Elsevier B.V. All rights reserved.

引用

页数：10

共 36 条

[1] Thermophysical properties of binary mixtures of {ionic liquid 2-hydroxy ethylammonium acetate plus (water, methanol, or ethanol)} [J].