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On the Cavitation Energy of Water
Author(s) -
Höfinger Siegfried,
Zerbetto Francesco
Publication year - 2003
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200390060
Subject(s) - cavitation , free energy perturbation , simple (philosophy) , volume (thermodynamics) , molecular dynamics , energy (signal processing) , quantum chemical , perturbation (astronomy) , mechanics , materials science , chemistry , thermodynamics , physics , computational chemistry , quantum mechanics , molecule , epistemology , philosophy
Free‐energy‐perturbation theory from molecular dynamics calculations has been used to obtain the Δ G of adjoining cavities' formation in water. The Δ G s 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 Δ G cav is required.