Comparing Molecular Models for CO 2 /H 2 O Interfacial Tension over 0–10 MPa and 300–373 K

This paper comprehensively compares the performance of different CO 2 /H 2 O force fields in predicting interfacial properties. The comparison includes three CO 2 molecular models (all rigid) and three H 2 O molecular models (all rigid). Results show that the TIP4P/2005 model has the smallest deviation in predicting pure water surface tension (γ 0 ). The TIP3P-FB + EPM model combination yields the lowest overall deviation for interfacial tension (γ) prediction over 0–10 MPa at 300 K. Meanwhile, the TIP4P/2005 + EPM2 model combination yields the lowest overall deviation for γ prediction over 300–373 K at 2 MPa. The accuracy of γ is more dependent on the water model used, with the TIP3P-FB water model having the highest weight. These results may be helpful for selecting the appropriate force field to further investigate the kinetics and interfacial properties of CO 2 /H 2 O systems.