intermolecular forces;
ionic liquids;
molecular dynamics;
thermodynamics;
water chemistry;
TEMPERATURE IONIC LIQUIDS;
HYDROGEN-BONDING INTERACTIONS;
PHYSICAL-PROPERTIES;
MOLECULAR-DYNAMICS;
2-DIMENSIONAL CORRELATION;
INFRARED-SPECTROSCOPY;
ORGANIC-SOLVENTS;
WATER MIXTURES;
CHAIN-LENGTH;
IMIDAZOLIUM;
D O I:
10.1002/cphc.201200141
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:
We report herein a combined experimentalcomputational study on tris-(2-hydroxylethyl)methylammonium methylsulfate in water solutions, as a representative ionic liquid of the aqueous-solution behavior of hydroxylammonium-based ionic liquids. Relevant thermophysical properties were measured as a function of mixture composition and temperature. Classical molecular dynamics simulations were performed to infer microscopic structural features. The reported results for ionic liquid in water-rich solutions show that it behaves as isolated non-interacting ions solvated by water molecules, through well-defined solvation shells, exerting a disrupting effect on the water hydrogen bonding network. Nevertheless, as ionic liquid concentration increase, interionic association increases, even for diluted water solutions, evolving from the typical behavior of strong electrolytes in solution toward large interacting structures. For ionic-liquid-rich mixtures, water exerts a minor disrupting effect on the fluids structuring because it occupies regions around each ion (developing waterion hydrogen bonds) but without significantly weakening anioncation interactions.
机构:
Univ Santiago de Compostela, Dept Ingn Quim, E-15782 Santiago De Compostela, SpainUniv Santiago de Compostela, Dept Ingn Quim, E-15782 Santiago De Compostela, Spain
Arce, Alberto
;
Soto, Ana
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机构:
Univ Santiago de Compostela, Dept Ingn Quim, E-15782 Santiago De Compostela, SpainUniv Santiago de Compostela, Dept Ingn Quim, E-15782 Santiago De Compostela, Spain
Soto, Ana
;
Ortega, Juan
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h-index: 0
机构:
Univ Palmas Gran Canaria, Lab Termondinam & Fisicoquim Fluidos, E-35071 Canary Isl, SpainUniv Santiago de Compostela, Dept Ingn Quim, E-15782 Santiago De Compostela, Spain
Ortega, Juan
;
Sabater, Gisela
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h-index: 0
机构:
Univ Palmas Gran Canaria, Lab Termondinam & Fisicoquim Fluidos, E-35071 Canary Isl, SpainUniv Santiago de Compostela, Dept Ingn Quim, E-15782 Santiago De Compostela, Spain
机构:
Univ Santiago de Compostela, Dept Ingn Quim, E-15782 Santiago De Compostela, SpainUniv Santiago de Compostela, Dept Ingn Quim, E-15782 Santiago De Compostela, Spain
Arce, Alberto
;
Soto, Ana
论文数: 0引用数: 0
h-index: 0
机构:
Univ Santiago de Compostela, Dept Ingn Quim, E-15782 Santiago De Compostela, SpainUniv Santiago de Compostela, Dept Ingn Quim, E-15782 Santiago De Compostela, Spain
Soto, Ana
;
Ortega, Juan
论文数: 0引用数: 0
h-index: 0
机构:
Univ Palmas Gran Canaria, Lab Termondinam & Fisicoquim Fluidos, E-35071 Canary Isl, SpainUniv Santiago de Compostela, Dept Ingn Quim, E-15782 Santiago De Compostela, Spain
Ortega, Juan
;
Sabater, Gisela
论文数: 0引用数: 0
h-index: 0
机构:
Univ Palmas Gran Canaria, Lab Termondinam & Fisicoquim Fluidos, E-35071 Canary Isl, SpainUniv Santiago de Compostela, Dept Ingn Quim, E-15782 Santiago De Compostela, Spain