Quantitative Predictions and Experimental Validation of Liquid-Vapor Interfacial Tension in Binary and Ternary Mixtures of Alkanes Using Molecular Dynamics Simulations.

Liquid-vapor interfacial properties of alkane mixtures present a challenge for experimental determination, especially under conditions relevant to the energy industry processes. Molecular dynamics (MD) simulations can accurately predict interfacial tensions (IFTs) for complex alkane mixtures under virtually any conditions, thereby alleviating the need for difficult and costly experiments. MD simulations with the CHARMM force field and empirical corrections for the IFT and pressure were used to obtain the IFT for three binary mixtures of ethane (with n-pentane, n-hexane, and n-nonane) and a ternary system (ethane/n-butane/n-decane) under a variety of conditions. The results were thoroughly validated against experimental data from the literature, and new original IFT data were collected using the pendant drop method. The simulations are able to reproduce the experimental IFT to better than 0.5 mN/m or 5% on average and within 1 mN/m or 10% in the worst case. IFTs for the studied three binary and ternary alkane mixtures were predicted for wide ranges of conditions with no known experimental data. Finally, using the MD simulation data, the reliability of the widely used empirical parachor model for predicting IFT was reaffirmed, and the significance of the empirical parameters examined to establish an optimal balance between the accuracy and broad applicability of the model.

Citation

Reihaneh Toutouni, Jan Kubelka, Mohammad Piri. Quantitative Predictions and Experimental Validation of Liquid-Vapor Interfacial Tension in Binary and Ternary Mixtures of Alkanes Using Molecular Dynamics Simulations. The journal of physical chemistry. B. 2023 Jan 12;127(1):396-406

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PMID: 36563326

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