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arXiv · 2204.05871

Temperature Dependence of Thermodynamic, Dynamical and Dielectric Properties of Water Models

Tatiana I. Morozova·Nicolas A. Garcia·Jean-Louis Barrat
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Abstract

We investigate the temperature dependence of thermodynamic (density, isobaric heat capacity), dynamical (self-diffusion coefficient, shear viscosity), and dielectric properties of several water models, the commonly employed TIP3P water model, well-established 4-point water model TIP4P-2005, and recently developed 4-point water model TIP4P-D. We focus on the temperature range of interest for the field of computational biophysics and soft matter (280-350 K). The 4-point water models lead to a spectacularly improved agreement with experimental data, strongly suggesting that the use of more modern parametrizations should be favored compared to the more traditional TIP3P for modeling temperature-dependent phenomena in biomolecular systems.

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Tatiana I. Morozova, Nicolas A. Garcia, Jean-Louis Barrat. 2022-04-12. Temperature Dependence of Thermodynamic, Dynamical and Dielectric Properties of Water Models. https://doi.org/10.1063/5.0079003

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