Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation

Knowledge on the solubility of gases, especially carbon dioxide (CO2), in monoethylene glycol (MEG) is relevant for a number of industrial applications such as separation processes and gas hydrate prevention. In this study, the solubility of CO2 in MEG was measured experimentally at temperatures of 333.15, 353.15, and 373.15 K. Experimental data were used to validate Monte Carlo (MC) simulations. Continuous fractional component MC simulations in the osmotic ensemble were performed to compute the solubility of CO2 in MEG at the same temperatures and at pressures up to 10 bar. MC simulations were also used to study the solubility of methane (CH4), hydrogen sulfide (H2S), and nitrogen (N-2) in MEG at 373.15 K. Solubilities from experiments and simulations are in good agreement at low pressures, but deviations were observed at high pressures. Henry coefficients were also computed using MC simulations and compared to experimental values. The order of solubilities of the gases in MEG at 373.15 K was computed as H2S > CO2 > CH4 > N-2. Force field modifications may be required to improve the prediction of solubilities of gases in MEG at high pressures and low temperatures.

Automated summary

Experimental measurements and Monte Carlo simulations were used in this study to investigate the solubility of CO2 in MEG, showing good agreement at low pressures but deviations at high pressures. The order of solubility of gases in MEG at 373.15 K was determined, with the potential need for force field modifications to improve predictions under high pressure and low temperature conditions.