# Prediction of experimental properties of CO$_2$ , improving actual force fields

## TL;DR

This paper introduces a new computational model for CO$_2$ that better reproduces experimental properties like surface tension, vapor pressure, density, and dielectric constant by adjusting force field parameters and including polarization effects.

## Contribution

A novel CO$_2$ force field model that improves agreement with experimental data by scaling Lennard-Jones parameters and incorporating polarization effects.

## Key findings

- Accurately predicts vapor-liquid equilibria and surface tensions.
- Matches experimental diffusion coefficients and viscosities.
- Provides a flexible model capturing key thermodynamic properties.

## Abstract

Most of the existing classical CO$_2$ models fail to reproduce some or many experimental properties such as surface tension, vapor pressure, density and dielectric constant at difference thermodynamic conditions. Therfore, it is proposed a new computational model to capture better structural, dynamical and thermodynamic properties for CO$_2$ . By scaling the Lennard Jones parameters and point charges; three target properties, static dielectric constant, surface tension and density, were used to fit actual experimental data. Moreover, by constructing a flexible model, effects of polarization might be included by variations of the dipole moment. Several tests were carried out in terms of the vapour-liquid equilibria, surface tensions and saturated pressures showing good agreement with experiments. Dynamical properties were also studied, such as diffusion coefficients and viscosities at different pressures, and good trends were obtained with experimental data.