PREFERENTIAL SOLVATION OF CL- IN BINARY EQUIMOLECULAR WATER-METHANOL MIXTURES - A MONTE-CARLO SIMULATION

被引：14

作者：

GALERA, S ^{[1
]}

LLUCH, JM ^{[1
]}

OLIVA, A ^{[1
]}

BERTRAN, J ^{[1
]}

机构：

[1] UNIV AUTONOMA BARCELONA,DEPT QUIM,E-08193 BARCELONA,SPAIN

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1992年 / 88卷 / 24期

关键词：

D O I：

10.1039/ft9928803537

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：

Two Monte Carlo simulations of Cl solvation in equimolecular solvent mixtures containing 64 water molecules and 64 methanol molecules, and 128 water molecules and 128 methanol molecules, respectively, have been carried out making use of the Metropolis algorithm. Energy and structural analysis of the generated configurations after equilibration clearly show that Cl- is preferentially solvated by water, in good agreement with the experimental results.

引用

页码：3537 / 3540

页数：4

共 50 条

[1] MONTE-CARLO SIMULATION OF THE BINARY-LIQUID MIXTURE WATER-METHANOL
FREITAS, LCG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1993, 101 (1-2): : 151 - 158
[2] MONTE-CARLO SIMULATION OF THE WATER-METHANOL SYSTEM
WU, XW
LI, YG
LU, JF
TENG, T
FLUID PHASE EQUILIBRIA, 1992, 77 : 139 - 156
[3] MONTE-CARLO MOLECULAR SIMULATION FOR WATER-METHANOL SYSTEM
WU, XW
TENG, T
LI, YG
LU, JF
ACTA CHIMICA SINICA, 1992, 50 (06) : 543 - 548
[4] Solvatochromism and preferential solvation of Brooker's merocyanine in water-methanol mixtures
Tanaka, Yuichi
Kawashima, Yukio
Yoshida, Norio
Nakano, Haruyuki
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 38 (28) : 2411 - 2419
[5] MONTE-CARLO SIMULATION OF WATER-TETRAHYDROFURAN MIXTURES
GOMIDEFREITAS, LC
CORDEIRO, JMM
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1995, 335 : 189 - 195
[6] MONTE-CARLO SIMULATION OF METHANOL MASERS
SOBOLEV, AM
STRELNITSKII, VS
SOVIET ASTRONOMY LETTERS, 1983, 9 (01): : 12 - 15
[7] DISTRIBUTION OF INTERACTIONS IN BINARY POLYMER MIXTURES - A MONTE-CARLO SIMULATION STUDY
CIFRA, P
KARASZ, FE
MACKNIGHT, WJ
MACROMOLECULES, 1988, 21 (02) : 446 - 451
[8] MONTE-CARLO SIMULATION STUDIES OF BINARY-MIXTURES - A MEASURE OF THE MIXING
KARAASLAN, H
YURTSEVER, E
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1994, 98 (01): : 47 - 52
[9] Molecular solvation in water-methanol and water-sorbitol mixtures: The roles of preferential hydration, hydrophobicity, and the equation of state
Shah, Prateek P.
Roberts, Christopher J.
JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 111 (17): : 4467 - 4476
[10] MONTE-CARLO SIMULATION OF WATER
PANGALI, CS
RAO, M
BERNE, BJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1978, 175 (MAR): : 1 - 1

← 1 2 3 4 5 →