Preferential solvation of Cl in binary equimolecular water-methanol mixtures

Juan Bertran Rusca; Jose Mª Lluch Lopez; Antoni Oliva Cuyas

doi:10.1039/FT9928803537

Preferential solvation of Cl in binary equimolecular water-methanol mixtures

Juan Bertran Rusca, Jose Mª Lluch Lopez, Antoni Oliva Cuyas

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Abstract

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.

Original language	English
Pages (from-to)	3537-3540
Journal	Journal of the Chemical Society - Faraday Transactions
Volume	88
Issue number	24
DOIs	https://doi.org/10.1039/FT9928803537
Publication status	Published - 1 Dec 1992

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title = "Preferential solvation of Cl in binary equimolecular water-methanol mixtures",

abstract = "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.",

author = "{Bertran Rusca}, Juan and {Lluch Lopez}, {Jose Mª} and {Oliva Cuyas}, Antoni",

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AU - Lluch Lopez, Jose Mª

AU - Oliva Cuyas, Antoni

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Y1 - 1992/12/1

N2 - 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.

AB - 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.

U2 - 10.1039/FT9928803537

DO - 10.1039/FT9928803537

M3 - Article

VL - 88

SP - 3537

EP - 3540

IS - 24

ER -

Preferential solvation of Cl in binary equimolecular water-methanol mixtures

Abstract

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