Dielectric and thermodynamic study of Carbon dioxide (CO$_2$) - methanol (CH$_3$OH) mixture

TL;DR

This study investigates the dielectric properties of CO2-methanol mixtures through modeling, comparing different molecular models to accurately reproduce electrical and thermodynamic properties at standard conditions.

Contribution

It evaluates and compares various molecular models for CO2 and methanol to improve the simulation of dielectric and thermodynamic properties of their mixture.

Findings

The CO2/ε model better reproduces dielectric constant.

TraPPE 2015 and MeOH-4P models improve dielectric constant, surface tension, and density.

Models accurately predict properties at 298.15 K and 1 bar.

Abstract

In this paper is calculated and analyzed the dielectric behavior of carbon dioxide - methanol mixture and evaluate how the correct reproduction of the electrical properties of this molecules influences in the mixture of these two substances. A comparison of two carbon dioxide models and three methanol models is made, where the CO2/$\epsilon$ model reproduces and improves the dielectric constant and for the methanol the TraPPE 2015 and MeOH-4P models improve the dielectric constant $\epsilon$, the surface tension {\gamma} , and the liquid density \r{ho} of the pure liquid at T=298.15 K and p=1 bar.