(346bm) Prediction of Solvation Free Energies Using PC-SAFT Classical Density Functional Theory
AIChE Annual Meeting
2020
2020 Virtual AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)
Wednesday, November 18, 2020 - 8:00am to 9:00am
The PC-SAFT equation of state has succesfully been applied to inhomogeneous systems at solid-fluid interfaces [2] and the frameworks is expanded to study solvation in non-polar solvents. The predictive nature of the PC-SAFT equation of state allows the calculation of SFEs without any adjustable parameters or the prior knowledge of the solventâs direct correlation function.
Our works shows excellent agreement between the SFEs calculated by PC-SAFT DFT and MD simulations for a wide range of solute/solvent combinations in broad temperature and pressure windows. Furthermore, we calculate self-SFEs, i.e. residual chemical potentials, in different solvent mixtures and obtain very good results compared to the PC-SAFT equation of state. A current field of interest is the extension to polar solvents like alcohols and water.
[1]: Jeanmairet, G., Levesque, M., Vuilleumier, R., & Borgis, D. (2013). Molecular density functional theory of water. The journal of physical chemistry letters, 4(4), 619-624.
[2]: Sauer, E., Terzis, A., Theiss, M., Weigand, B., & Gross, J. (2018). Prediction of contact angles and density profiles of sessile droplets using classical density functional theory based on the PCP-SAFT equation of state. Langmuir, 34(42), 12519-12531.