471376 Modeling Sorption and Phase Equilibria Using CP2K Software Suite

Monday, November 14, 2016
Grand Ballroom B (Hilton San Francisco Union Square)
Neeraj Rai1, Himanshu Goel1, Charles Butler2, Zachary Windom2 and Amber Jackson3, (1)Dave C. Swalm School of Chemical Engineering, Mississippi State University, Starkville, MS, (2)Mississippi State University, Starkville, MS, (3)Dave C. Swalm School of Chemical Engineering, Mississippi State University, Mississippi State, MS

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.

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