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

[31] EMPWI MONTE-CARLO SIMULATION OF LIQUID WATER
VOVELLE, F
GENEST, M
PTAK, M
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1986, 32 (1-2): : 1 - 12
[32] MONTE-CARLO SIMULATION OF MUSCARINE IN WATER SOLUTION
MARGHERITIS, C
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1990, 45 (08): : 1009 - 1015
[33] MONTE-CARLO SIMULATION OF A CYCLEN MOLECULE IN WATER
HANNONGBUA, SV
RODE, BM
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1986, 82 : 1021 - 1031
[34] MONTE-CARLO SIMULATION OF THE WATER IN A CHANNEL WITH CHARGES
GREEN, ME
LEWIS, J
BIOPHYSICAL JOURNAL, 1991, 59 (02) : 419 - 426
[35] MONTE-CARLO SIMULATION OF THE WATER ENVIRONMENT OF COLLAGEN
EISENMENGER, F
EISENHABER, F
TUMANYAN, VG
ESIPOVA, NG
STUDIA BIOPHYSICA, 1983, 98 (03): : 155 - 160
[36] PREFERENTIAL SOLVATION OF SILVER(I) ACETATE IN WATER, METHANOL AND THEIR MIXTURES WITH DIMETHYLSULFOXIDE
JANARDHANAN, S
KALIDAS, C
MONATSHEFTE FUR CHEMIE, 1982, 113 (6-7): : 691 - 698
[37] Solubility, Dissolution Thermodynamics and Preferential Solvation of Meloxicam in (Methanol + Water) Mixtures
Darío A. Tinjacá
Fleming Martínez
Ovidio A. Almanza
Abolghasem Jouyban
William E. Acree
Journal of Solution Chemistry, 2021, 50 : 667 - 689
[38] Solution thermodynamics and preferential solvation of sulfamethazine in (methanol plus water) mixtures
Delgado, Daniel R.
Almanza, Ovidio A.
Martinez, Fleming
Pena, Maria A.
Jouyban, Abolghasem
Acree, William E., Jr.
JOURNAL OF CHEMICAL THERMODYNAMICS, 2016, 97 : 264 - 276
[39] Solution Thermodynamics and Preferential Solvation of Sulfamerazine in Methanol plus Water Mixtures
Delgado, Daniel R.
Martinez, Fleming
JOURNAL OF SOLUTION CHEMISTRY, 2015, 44 (02) : 360 - 377
[40] REVERSE MONTE-CARLO SIMULATION OF LIQUID WATER
JEDLOVSZKY, P
BAKO, I
PALINKAS, G
CHEMICAL PHYSICS LETTERS, 1994, 221 (1-2) : 183 - 187

← 1 2 3 4 5 →