(262ah) Modeling Sorption and Phase Equilibria Using CP2K Software Suite

CP2K is powerful software suite that allows one to perform electronic strcuture calculation for systems consisting of hundreds of atoms. In this poster, we will present some of the new features of the code that allows one to efficiently sample configurational space for highly associating systems in Monte Carlo simulations. We will also share of some of results that quantify efficacy of recent density functionals in predicting sorption and phase equilibria of molecular systems.