2006/08/21 by J. K. Shah, Jindal K. Shah, Shah, J. K. +8
Engineering · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Phase Equilibria and Thermodynamics #Spectroscopy and Quantum Chemical Studies #physics.bio-ph #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.physics/0608209
4 pages, 3 figures
arxiv created 2006/08/21 · openalex publication_date 2006/08/21 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A gaussian distribution of binding energies, but conditioned to exploit generally available information on packing in liquids, provides a statistical-thermodynamic theory of liquid water that is structurally non-committal, molecularly realistic, and surprisingly accurate. Neglect of fluctuation contributions to this gaussian model yields a mean-field theory that produces useless results. A refinement that accounts for sharper-than-gaussian behavior at high binding energies recognizes contributions from a discrete number of water molecules and permits a natural matching of numerically exact results. These gaussian models, which can be understood as vigorous simplifications of quasi-chemical theories, are applicable to aqueous environments where the utility of structural models based on geometrical considerations of water hydrogen bonding have not been established.