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.
|Journal||Journal of the Chemical Society, Faraday Transactions|
|Publication status||Published - 1 Dec 1992|
Bertran Rusca, J., Lluch Lopez, J. M., & Oliva Cuyas, A. (1992). Preferential solvation of Cl in binary equimolecular water-methanol mixtures. Journal of the Chemical Society, Faraday Transactions, 88(24), 3537-3540. https://doi.org/10.1039/FT9928803537