Thermodynamic properties of water in the lattice gas model with сonsideration of the vibrational motions of molecules
- Authors: Titov S.V.1, Tovbin Y.K.1
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Affiliations:
- Karpov Scientific Research Institute of Physics and Chemistry
- Issue: Vol 90, No 11 (2016)
- Pages: 2316-2320
- Section: Short Communications
- URL: https://journals.rcsi.science/0036-0244/article/view/169002
- DOI: https://doi.org/10.1134/S0036024416110273
- ID: 169002
Cite item
Abstract
A molecular model developed earlier for a polar fluid within the lattice gas model is supplemented by considering the vibrational motions of molecules using water as an example. A combination of point dipole and Lennard-Jones potentials from SPC parametrization is chosen as the force field model for the molecule. The main thermodynamic properties of liquid water (density, internal energy, and entropy) are studied as functions of temperature. There is qualitative agreement between the calculation results and the experimental data. Ways of refining the molecular theory are discussed.
About the authors
S. V. Titov
Karpov Scientific Research Institute of Physics and Chemistry
Author for correspondence.
Email: titov@nifhi.ru
Russian Federation, Moscow, 103064
Yu. K. Tovbin
Karpov Scientific Research Institute of Physics and Chemistry
Email: titov@nifhi.ru
Russian Federation, Moscow, 103064