Programme

P.17 -- Poster, VCTP-49

Date: Wednesday, 31 July 2024

Time: 08:30 - 10:00

Solubility of Carbon Dioxide in Brine: A Molecular Simulation Study

Tu Khai Nam Nguyen (1), Han Tuong Luc (2), Huy Tien Truong (1), Phuoc The Nguyen (3), Hai Hoang (1)

(1)Tran Nhat Duat Street, District 1, Ho Chi Minh City, Vietnam; (2)Cao Thang Technical College, 65 Huynh Thuc Khang street, dist. 1, Ho Chi Minh city, Vietnam; (3)Faculty of Environmental and Natural Sciences, Duy Tan University, Quang Trung Street, Da Nang, Vietnam

Anthropogenic carbon dioxide (CO2) emissions, primarily from the combustion of fossil fuels, are the leading cause of global warming and climate change [1]. Therefore, reducing atmospheric CO2 emissions is critically important. Underground CO2 storage offers a promising solution, particularly in deep saline aquifers due to their vast storage capacity and widespread distribution [2]. Ensuring the long-term stability of CO2 storage in these formations requires accurately determining the solubility of CO2 in brine. Experimentally measuring CO2 solubility in brine under subsurface conditions (high pressure and high temperature) is challenging. Molecular simulation has proven to be an effective tool for addressing these challenges [3]. However, the accuracy of these simulations depends essentially on the force fields used to model the compounds. Various force fields for CO2 and brine have been independently proposed in the literature [4-6]. In this study, we have performed Monte Carlo molecular simulations to assess the capability of combining the commonly used force fields in calculating the solubility of CO2 in brine. In addition, effects on the CO2 solubility have been investigated. References [1] https://www.un.org/en/climatechange/science/causes-effects-climate-change [2] Singh, U. (2013). Carbon capture and storage: an effective way to mitigate global warming. Current Science, 914-922. [3] Frenkel, D., and Smit, B. (2001). Understanding molecular simulation: from algorithms to applications (Vol. 1). Elsevier. [4] Liao, G., Du, Y., Zhang, F., E, J. (2023). Comprehensive review on physical properties of supercritical carbon dioxide calculated by molecular simulation. Korean Journal of Chemical Engineering, 40(1), 11-36. [5] Abascal, J. L., and Vega, C. (2005). A general purpose model for the condensed phases of water: TIP4P/2005. The Journal of chemical physics, 123(23). [6] Blazquez, S., Conde, M. M., & Vega, C. (2023). Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water. The Journal of Chemical Physics, 158(5).

Presenter: Nguyen Tu Khai Nam