Temperature dependence of thermodynamic, dynamical, and dielectric properties of water models.
J Chem Phys
; 156(12): 126101, 2022 Mar 28.
Article
em En
| MEDLINE
| ID: mdl-35364874
ABSTRACT
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.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Água
Idioma:
En
Ano de publicação:
2022
Tipo de documento:
Article