Flexible Bond and Angle, FBA/epsilon model of water

TL;DR

This paper introduces a new flexible water force field, FBA/epsilon, which accurately reproduces water's structural, thermodynamic, and phase properties across various temperatures, improving upon existing models.

Contribution

The FBA/epsilon model uniquely incorporates bond and angle flexibility, enhancing the accuracy of water simulations compared to previous atomistic and flexible models.

Findings

Accurately reproduces experimental density and dielectric constant at 240K and 1 bar.

Better structural and thermodynamic property predictions than existing models.

Effective for studying water solutions across a wide temperature range.

Abstract

We propose a new flexible force field for water. The model in addition to the Lennard-Jones and electrostatic parameters, includes the flexibility of the OH bonds and angles. The parameters are selected to give the experimental values of the density and dielectric constant of water at at 1 bar at 240K and the dipole moment of minimum density. The FBA/epsilon reproduces the experimental values of structural, thermodynamic and the phase behavior of water in a wide range of temperatures with better accuracy than atomistic and other flexible models. We expect that this new approach would be suitable for studying water solutions.