Prediction of experimental properties of CO2: improving actual force fields.

Most of the existing classical CO2 models fail to reproduce some or many experimental properties such as surface tension, vapor pressure, density, and dielectric constant at difference thermodynamic conditions. Therefore, it we propose a new computational model to capture better structural, dynamical, and thermodynamic properties for CO2. 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 vapor-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.