Flexible model of water based on the dielectric and electromagnetic spectrum properties : TIP4P/$\epsilon$ Flex

TL;DR

This paper introduces a flexible water model, TIP4P/ε Flex, that incorporates harmonic potentials to better reproduce experimental infrared spectra and dipole moment distributions across various thermodynamic conditions.

Contribution

The paper develops a new flexible water model, TIP4P/ε Flex, which improves upon rigid models by including molecular flexibility to better match experimental data.

Findings

Enhanced infrared spectrum reproduction

Improved dipole moment distribution modeling

Better agreement with experimental thermodynamic properties

Abstract

The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/$\epsilon$, adding harmonic potential U(r) in all bonds and harmonic potential U({\theta}) in the angle formed by the hydrogens and oxygen atoms of the water molecule. The flexibility in the molecule gives the ability of the water molecules to change, around different temperatures and pressures, their structure and in the bulk liquid the distribution of the dipole moment. This distribution helps to reproduce better the experimental data that the rigid models can not describe. The rigid water models of 3 and 4 sites have limitations to describe all the experimental properties, and is because can not take on how the dipole moment is distributed of dipole moment around the different thermodynamics phases. The new flexible TIP4P/$\epsilon$ Flex water model is compared to the improve models of TIP4P and OPC model.