Predicting CO2–H2O Interfacial Tension Using COSMO-RS

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• 作者：A. SilvestriS. L. S. Stipp ; M. P. Andersson
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2017
• 出版时间：February 14, 2017
• 年：2017
• 卷：13
• 期：2
• 页码：804-810
• 全文大小：370K
• ISSN：1549-9626

文摘

Knowledge about the interaction between fluids and solids and the interfacial tension (IFT) that results is important for predicting behavior and properties in industrial systems and in nature, such as in rock formations before, during, and after CO₂ injection for long-term storage. Many authors have studied the effect of the environmental variables on the IFT in the CO₂–H₂O system. However, experimental measurements above CO₂ supercritical conditions are scarce and sometimes contradictory. Molecular modeling is a valuable tool for complementing experimental IFT determination, and it can help us interpret results and gain insight under conditions where experiments are difficult or impossible. Here, we report predictions for CO₂–water interfacial tension performed using density functional theory (DFT) combined with the COSMO-RS implicit solvent model. We predicted the IFT dependence as a function of pressure (0–50 MPa), temperature (273–383 K), and salinity (0–5 M NaCl). The results agree well with literature data, within the estimated uncertainty for experiments and for molecular dynamics (MD) simulations, suggesting that the model can be used as a fast alternative to time-consuming computational approaches for predicting the CO₂–water IFT over a range of pressures, temperatures, and salinities.