Abstract
MD simulation results for model size-symmetric and asymmetric electrolytes at high densities and temperatures (well outside the liquid-gas coexistence region) are generated and analyzed focusing on thermodynamic and diffusion properties. An extension of the mean spherical approximation for electrolytes originally derived for charged hard sphere fluids is adapted to these systems by exploiting the separation of short range and Coulomb interaction contributions intrinsic to these theoretical models and is found to perform well for predicting equation of state quantities. The diffusion coefficients of these electrolytes can also be reasonably well predicted using entropy scaling ideas suitably adapted to charged systems and mixtures. Thus, this approach may provide an avenue for studying dense electrolytes or complex molecular systems containing charged species at high pressures and temperatures.
Submitted Version
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call