(64e) Simulations of Thermodynamic and Transport Properties for Aqueous Mixtures

Panagiotopoulos, A. Z. - Presenter, Princeton University

The development of accurate force fields and simulation methods for prediction of thermodynamic and transport properties of water and aqueous solutions are important topics to which Prof. Peter Cummings has made major contributions. This talk will focus on recent efforts in the speaker’s group to model  properties of water-electrolyte-CO2 systems over a broad range of temperatures and pressures. The properties of interest include activity and osmotic coefficients of electrolyte solutions, the phase behavior at elevated pressures, and the diffusivity and viscosity of CO2-rich and H2O-rich phases at geological storage reservoir conditions. Deficiencies of common fixed-point-charge models for the prediction of mixture properties are identified and improved models are proposed.