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Hydration of Fe + : A Monte Carlo simulation of water clusters and of a dilute aqueous solution
Author(s) -
GonzálezLafont A.,
Lluch J. M.,
Oliva A.,
Bertrán J.
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090804
Subject(s) - aqueous solution , monte carlo method , chemistry , ion , solvation shell , additive function , ab initio , molecule , potential of mean force , thermodynamics , computational chemistry , molecular dynamics , solvation , physics , mathematics , mathematical analysis , statistics , organic chemistry
Monte Carlo statistical thermodynamic computer simulations are reported for several clusters Fe + (H 2 O) n at different temperatures and for a dilute aqueous solution of Fe + at 298 K. The energy of each configuration has been calculated in the pairwise additivity approximation using the MCY potential for the water–water interaction and an ab initio analytical potential built by us for the Fe + –H 2 O interaction. Energy and structural analysis of the generated configurations lead to the prediction of a coordination number of six for the first hydration shell of the Fe + ion, both in clusters and in dilute solution. Finally, the variation in the distance to the Fe + ion of the energy and orientation of water molecules in the solution are discussed.