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 35 条

[1] SOLVATION OF IONS .11. SOLUBILITY PRODUCTS AND INSTABILITY CONSTANTS IN WATER METHANOL FORMAMIDE DIMETHYLFORMAMIDE DIMETHYLACETAMIDE DIMETHYL SULFOXIDE ACETONITRILE AND HEXAMETHYLPHOSPHOROTRIAMIDE
ALEXANDER, R
KO, ECF
MAC, YC
PARKER, AJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (15) : 3703 - +
[2] Allen M.P., 1987, COMPUTER SIMULATION
[3] PREFERENTIAL SOLVATION IN 2-COMPONENT SYSTEMS
BENNAIM, A
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (09) : 3809 - 3813
[4] BENNAIM A, 1987, SOLVATION THERMODYNA
[5] ENERGY COMPONENT ANALYSIS FOR DILUTE AQUEOUS-SOLUTIONS OF LI+, NA+, F-, AND CL- IONS
CHANDRASEKHAR, J
SPELLMEYER, DC
JORGENSEN, WL
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (04) : 903 - 910
[6] SOLVATION IN DIPOLAR APROTIC SOLVENTS . IONIC ENTHALPIES OF TRANSFER
CHOUX, G
BENOIT, RL
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1969, 91 (23) : 6221 - &
[7] NUCLEAR MAGNETIC-RESONANCE STUDIES OF PREFERENTIAL SOLVATION .2. THERMODYNAMIC TREATMENT AND APPLICATION TO METHANOL + WATER SOLVENTS
COVINGTO.AK
NEWMAN, KE
LILLEY, TH
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 1973, 69 (05): : 973 - 983
[8] COVINGTON AK, 1976, ADV CHEM SER, V155, P153
[9] PREFERENTIAL SOLVATION OF THE SODIUM-CATION IN BINARY-MIXTURES OF TETRAHYDROFURAN WITH UNIDENTATE NITROGEN LIGANDS
DELVILLE, A
DETELLIER, C
GERSTMANS, A
LASZLO, P
[J]. HELVETICA CHIMICA ACTA, 1981, 64 (02) : 547 - 555
[10] DONER A, 1980, MACROMOLECULES, V13, P1023

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