Thermodynamic and dynamic anomalous behavior in the TIP4P/{\epsilon} water model

TL;DR

This study investigates the thermodynamic and dynamic anomalies of the TIP4P/ε water model through molecular dynamics simulations, revealing behaviors consistent with real water and improvements over previous models.

Contribution

It demonstrates that the TIP4P/ε model exhibits water-like anomalies in density and diffusion, aligning with experimental data and outperforming earlier models in dielectric constant accuracy.

Findings

Density exhibits a maximum at constant pressure.

Diffusion coefficient shows a maximum and minimum with density.

Model aligns with experimental water anomalies and improves dielectric constant predictions.

Abstract

The model Tip4p/{\epsilon} for water is tested for the presence of thermodynamic and dy- namic anomalies. Molecular dynamic simulations for this model were performed and we show that for this system the density versus temperature at constant pressure ex- hibits a maximum. In addition we also show that the diffusion coefficient versus density at constant temperature has a maximum and a minimum. The anomalous behavior of the density and of the diffusion coefficient obey the water hierachy. The results for the Tip4p- are consistent with experiments and when compared with the Tip4p-2005 model show similar results a variety of physical properties and better performance for the dielectric constant.