(334e) Simulating Fluid Phase Equilibria and Aggregation from First Principles
AIChE Annual Meeting
Wednesday, November 15, 2006 - 10:30am to 11:00am
This presentation will describe recent developments of a Monte Carlo program for first principles simulations based on Kohn-Sham density functional theory. Particular attention will be given to (i) reducing the frequency of electronic structure calculations due to pre-sampling with approximate potentials, (ii) the convergence with respect to basis set and charge density cut-off, and (iii) the exploration of different exchange and correlation functionals. Applications to the vapor-liquid coexistence curves of water and methanol and to the aggregation of hydrogen fluoride in its superheated vapor phase will be presented.