471376 Modeling Sorption and Phase Equilibria Using CP2K Software Suite
471376 Modeling Sorption and Phase Equilibria Using CP2K Software Suite
Monday, November 14, 2016
Grand Ballroom B (Hilton San Francisco Union Square)
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.
See more of this Session: Poster Session: Thermodynamics and Transport Properties (Area 1A)
See more of this Group/Topical: Engineering Sciences and Fundamentals
See more of this Group/Topical: Engineering Sciences and Fundamentals