Herzog S, Arlt W, Gross J (2006)
Publication Status: Published
Publication Type: Conference contribution, Conference Contribution
Publication year: 2006
Event location: San Francisco, CA
ISBN: 9780816910120
URI: https://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=58049119252&origin=inward
Modeling of electrolyte systems is important for many industrial processes, e.g., sour gas treatment and extractive distillation. The molecular simulation results of mixtures of charged Lennard-Jones fluids and dipolar Lennard-Jones (Stockmayer) fluids are presented. Monte Carlo simulations were performed in the NPT ensemble with long-range interactions treated with the Ewald summation. The non-primitive mean spherical approximation together with the PC-SAFT EOS to (aqueous) electrolyte systems was applied. Calculated mean ionic activity coefficients, osmotic coefficients, and densities of aqueous electrolyte solutions over the entire solubility range are presented. To fit the experimental data of the mean ionic activity coefficients and the osmotic coefficients at 25°C, one parameter needs to be adjusted. This is an abstract of a paper presented at the 2006 AIChE National Meeting (San Francisco, CA 11/12-17/2006).
APA:
Herzog, S., Arlt, W., & Gross, J. (2006). Modeling of electrolyte systems with an equation of state and comparison with molecular simulations. In Proceedings of the 2006 AIChE Annual Meeting. San Francisco, CA.
MLA:
Herzog, Stefanie, Wolfgang Arlt, and Joachim Gross. "Modeling of electrolyte systems with an equation of state and comparison with molecular simulations." Proceedings of the 2006 AIChE Annual Meeting, San Francisco, CA 2006.
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