What question did this study set out to answer?

The central aim is to evaluate the effectiveness of various CO2 and H2O molecular models in predicting interfacial tension.

March 7, 2026

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

Key Points

The central aim is to evaluate the effectiveness of various CO2 and H2O molecular models in predicting interfacial tension.
Compared three rigid CO2 molecular models and three rigid H2O molecular models.
Analyzed performance in predicting pure water surface tension and interfacial tension at specific conditions.
Evaluated predictions at 0–10 MPa and 300–373 K.
TIP4P/2005 model shows the smallest deviation for pure water surface tension.
Combination of TIP3P-FB and EPM models provides the lowest deviation for interfacial tension prediction at 300 K.
TIP4P/2005 + EPM2 combination yields the lowest deviation for interfacial tension over 300–373 K at 2 MPa.

Abstract

This paper comprehensively compares the performance of different CO2/H2O force fields in predicting interfacial properties. The comparison includes three CO2 molecular models (all rigid) and three H2O molecular models (all rigid). Results show that the TIP4P/2005 model has the smallest deviation in predicting pure water surface tension (γ0). 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 CO2/H2O systems.

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

Key Points

Abstract

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