1WATER CLUSTERSZSZidi a SV Schevkunov ba Physics and Chemistry Dept Gabes preparatory institute ofengineers studies Rue OMAR IBNU ELKATTAB ZRIG GABES 6029Tunisiaemail zidizblackcodemailcomb Physics a ID: 869968
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1 1 MONTE CARLO STUDY OF FREE ENERGY OF SO
1 MONTE CARLO STUDY OF FREE ENERGY OF SODIUM- WATER CLUSTERS Z.S.Zidi a, S.V. Schevkunov b a Physics and Chemistry Dept., Gabes preparatory institute of engineers studies, Rue OMAR IBNU ELKATTAB, ZRIG GABES 6029,Tunisia, e-mail: zidi.z@blackcodemail.com b Physics and Mechanics Dept, St. Petersburg State Technical University, 29 Politekhnicheskaya ul., St. Petersburg, 195251 Russia, e-mail: root@schevk.hop.neva.ru . Abstract Monte Carlo bicanonical ensemble simulation of Gibbs free energy and structural characteristics of the attachment reaction using Na+ - water interaction pairwise potential of Aqvist [1] was carried out. Clusters up to 21 water molecules are used. Along with the free Gibbs energy a number of thermodynamic properties of cluster-water molecule associations were calculated. For the free energy and enthalpy results agree well with experimental data. However it is necessary to invoke a many body interactions to achieve an agreement between experimental and computational results for attachment entropy. Keywords: Aqvist potential ; ion - water clusters; bicanonical ensemble Monte Carlo; free energy Reference [1] J. Aqvist, J. Phys. Chem., 94 (1990) 8021.