Regensburg 2019 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 30: Complex Fluids and Colloids, Micelles and Vesicles (joint session CPP/DY)

CPP 30.11: Talk

Wednesday, April 3, 2019, 12:30–12:45, H14

Molecular Simulation of Thermodynamic Properties with the Osmotic Equilibrium Approach: Accessing Activities in Complex Concentrated Liquid Phases — •Michael Bley^1,2, Magali Duvail¹, Philippe Guilbaud³, and Jean-François Dufrêche¹ — ¹ICSM, CEA, CNRS, ENSCM, Univ Montpellier, BP 17171, F-30207 Bagnols-sur-Cèze, France — ²Applied Theoretical Physics-Computational Physics, Physikalisches Institut, Albert-Ludwigs-Universität Freiburg, Hermann-Herder Str. 3, D-79104 Freiburg, Germany — ³Nuclear Energy Division, Research Department on Mining and Fuel Recycling Processes (SPDS/LILA), CEA, BP 17171, F-30207 Bagnols sur Cèze, France

Thermodynamic properties such as activities of complex concentrated liquid phases are a key parameter for describing chemical equilibria by means of mass action law. The mass action law and the corresponding equilibrium constant provide a measure for the direction of any chemical equilibrium. The osmotic equilibrium approach has been developed for accessing activities for a huge bandwidth of complex liquid systems. Starting from Molecular Dynamics (MD) simulations of vapor-liquid interfaces using explicit polarization provides a direct access to the activity by comparing the mean amount of evaporated molecules of a given species in the vapor phase for a mixture and for the pure species, respectively. Obtained structures and thermodynamic properties showed a very good agreement with previous experimental and theoretical studies on various aqueous electrolyte solutions and organic solvent phases up to high solute concentrations.