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

TL;DR

This study compares how different water models predict thermodynamic, dynamical, and dielectric properties across temperatures relevant to biophysics, highlighting the superiority of modern 4-point models over traditional TIP3P.

Contribution

It provides a comprehensive analysis of temperature-dependent properties of various water models, emphasizing the improved accuracy of recent 4-point models for biophysical simulations.

Findings

4-point water models align better with experimental data

Modern parametrizations outperform traditional TIP3P

Enhanced modeling of temperature-dependent phenomena

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.