Temperature dependence of thermodynamic, dynamical, and dielectric properties of water models

We investigate the temperature dependence of thermodynamic (density and isobaric heat capacity), dynamical (self-diffusion coefficient and shear viscosity), and dielectric properties of several water models, such as the commonly employed TIP3P water model, the well-established four-point water model...

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Published in:The Journal of chemical physics 2022-03, Vol.156 (12), p.126101-126101
Main Authors: Morozova, Tatiana I., García, Nicolás A., Barrat, Jean-Louis
Format: Article
Language:English
Subjects:
Biophysics
Dielectric properties
Diffusion coefficient
Fluid dynamics
Physical simulation
Physics
Self diffusion
Shear viscosity
Temperature
Temperature dependence
Thermodynamics
Viscosity
Water
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cited_by cdi_FETCH-LOGICAL-c452t-6893c7c73ebd69e1733327326a089c198bd7f1dc3ab5b0d3bfbc1ec6fc8ca9733
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description We investigate the temperature dependence of thermodynamic (density and isobaric heat capacity), dynamical (self-diffusion coefficient and shear viscosity), and dielectric properties of several water models, such as the commonly employed TIP3P water model, the well-established four-point water model TIP4P-2005, and the recently developed four-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 four-point water models lead to a spectacularly improved agreement with experimental data, strongly suggesting that the use of more modern parameterizations should be favored compared to the more traditional TIP3P for modeling temperature-dependent phenomena in biomolecular systems.
doi_str_mv 10.1063/5.0079003
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source American Institute of Physics (AIP) Publications; American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)
subjects Biophysics
Dielectric properties
Diffusion coefficient
Fluid dynamics
Physical simulation
Physics
Self diffusion
Shear viscosity
Temperature
Temperature dependence
Thermodynamics
Viscosity
Water
title Temperature dependence of thermodynamic, dynamical, and dielectric properties of water models
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