Programme

P.67 -- Posters, VCTP-50

Date: Thursday, 7 August 2025

Time: 08:30 - 10:00

Interfacial Tension of Carbon Dioxide – Water: A Molecular Simulation Study

Ngoc Mai Phuong Nguyen (1,2), Tu Khai Nam Nguyen (2), Van Hoa Nguyen (2), Galliero Guillaume (3), Hai Hoang (2)

(1) School of Information Technology, Tan Tao University, Long An, Vietnam; (2) Institute of Fundamental and Applied Sciences, Duy Tan University, Tran Nhat Duat Street, District 1, Ho Chi Minh City, Vietnam; (3) Laboratoire des Fluides Complexes et leurs Réservoirs, Université de Pau et des Pays de l’Adour, E2S UPPA, CNRS, 64000, Pau, France

The interfacial tension (IFT) between CO₂ and water plays a key role in governing capillary trapping, fluid migration, and plume stability during subsurface CO₂ storage and utilization processes [1]. Accurate prediction of CO₂-water IFT is essential for modeling multiphase flow in porous media and assessing storage security. In this study, molecular dynamics (MD) simulations are employed to compute CO₂-water IFT over a wide range of thermodynamic conditions. The TraPPE force field is used to model CO₂, and the TIP4P/2005 model is adopted for water, as these force fields are known to reproduce the thermophysical properties of pure phases with high accuracy [2-3]. The unlike interaction parameters are adjusted to match experimental Henry's law constant of CO₂ in water [4]. The dependence of IFT on temperature and pressure is analyzed, particularly across the critical point of CO2 [5]. In addition, the simulation results are employed to verify scaling laws for the IFT [6].------------------------------------------------------------------References [1] J. Mouallem, M. Arif, A. Raza, G. Glatz, M. M. Rahman, M. Mahmoud, and S. Iglauer, Fuel 356, 129575 (2024); [2] C. G. Aimoli, E. J. Maginn, and C. R. Abreu, Fluid Phase Equilib. 368, 80 (2014); [3] C. Vega, J. L. F. Abascal, M. M. Conde, and J. L. Aragones, Faraday Discuss. 141, 251 (2009); [4] H. Kerkache, H. Hoang, P. Cézac, G. Galliéro, and S. Chabab, J. Mol. Liq. 400, 124497 (2024); [5] S. Bachu and D. B. Bennion, J. Chem. Eng. Data 54, 765 (2009); [6] G. Galliero, J. Chem. Phys. 133, 074705 (2010).

Presenter: Nguyen Ngoc Mai Phuong