(364b) Developing SAFT-gamma Mie Models for Aqueous Electrolytes: Organic Salts and CO2-Brine Mixtures
AIChE Annual Meeting
2019 AIChE Annual Meeting
Engineering Sciences and Fundamentals
Thermophysical Properties and Phase Behavior
Tuesday, November 12, 2019 - 1:12pm to 1:30pm
Molecular simulations have been widely used to assess the necessary approximations to develop statistical mechanical theories of fluids. In this work we compare the electrostatic contributions to the chemical potential predicted using various primitive approaches (MSA, Debye-Huckel, Born) against simulation data for model systems that incorporate the solvent explicitly. We also compare two different methodologies that we developed to account for cases were some of the charged compounds are non-spherical.
Estimating the chemical potential of charged molecules using traditional molecular simulation techniques is challenging. Thus, we have used the expanded ensemble transition matrix method  to run these calculations robustly and efficiently. The theoretical predictions were compared with simulation data to provide a better understanding of the implications of the assumptions employed within the SAFT-Î³ Mie electrolyte framework.
Finally, the methodology is applied to real systems like brine-CO2 mixtures and short chain carboxylate salt solutions. The fitted models for these mixtures are characterized by good accuracy and can be used to model properties like salt and CO2 solubility, vapor pressures and densities.
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