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Monte Carlo bicanonical ensemble simulation for sodium cation hydration free energy in liquid water
Affiliation:1. Chemical Department, St.Petersburg State University, Universitetskij pr. 26, 198504 Petrodvorez, St.Petersburg, Russia;2. Physics and Chemistry Department, Gabes Preparatory Institute of Engineers Studies, Rue OMAR IBNU ELKATTAB, ZRIG GABES 6029, Tunisia;3. Physics and Mechanics Department, St. Petersburg State Technical University, 29 Politekhnicheskaya ul., St. Petersburg 195251, Russia;1. Department of Chemistry, Faculty of Science, University of Lucknow, Lucknow 226 007, UP, India;2. Department of Chemistry, Jawaharlal Nehru Memorial P.G. College, Barabanki 225 001, UP, India
Abstract:A series of bicanonical ensemble Monte Carlo (BC MC) simulations has been performed to calculate Na+ hydration Gibbs energy in aqueous solution. The hydration Gibbs energy of Na+ ion in aqueous solution is the difference between formation free energies of Na+ (H2O)n and (H2O)n clusters at n  α. The convergence of the hydration free energy to bulk water value is fast, and the results at n = 60 turned out to be in good agreement with experimental ones and those calculated using free energy perturbation method [1]. The ion–water interaction has been described by Aqvist's pair potential [1] and SPC model [2] has been used for water–water interactions. The behaviour of the absolute Gibbs energy, the entropy, the internal energy of the clusters and the development of hydration shells’ structure with the increase of the number of water molecules are discussed.
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