On the cavitation energy of water.
Free-energy-perturbation theory from molecular dynamics calculations has been used to obtain the DeltaG of adjoining cavities' formation in water. The DeltaGs for systems with three, five and seven cavities are compared with that of a single cavity of the same volume, and found to be in good agreement. The conditions under which the analytical formulation of the energy of cavity formation proposed by Pierotti holds are discussed. The data for a single cavity have been tabulated and can lend themselves to a simple numerical implementation in standard quantum chemical packages, which can be used when high accuracy for DeltaG(cav) is required.
Höfinger
Siegfried
S
Dipartimento di Chimica "G. Ciamician", Università di Bologna V. F. Selmi 2, 40126 Bologna, Italy. gatto@ciam.unibo.it
Zerbetto
Francesco
F