May 13, 2013
CHE faculty member Dr. Neeraj Rai has received $195,138 from the National Science Foundation for a project titled “S12-CHE Collaborative Research: Developing First Principles Monte Carlo Methods for Reactive Phase and Sorption Equilibria in CP2K Software Suite.”
This proposal is submitted by an international research team consisting of Ilja Siepmann, Ben Lynch (University of Minnesota), Neeraj Rai (Mississippi State University), Troy Van Voorhis (Massachusetts Institute of Technology), Ben Slater (University College London), Michiel Sprik (University of Cambridge), Adam Carter (Edinburgh Parallel Computing Centre), Jürg Hutter (University of Zurich), I-Feng Kuo (Lawrence Livermore National Laboratory), Christopher Mundy (Pacific Northwest National Laboratory), Joost VandeVondele (ETH Zurich), and Rodolphe Vuilleumier (University Pierre & Marie Curie Paris). The PIs are collaborating to develop and implement new theoretical methods in the CP2K computational chemistry software suite. These new methodologies enable the predictive modeling of reactive multi-phase systems, including free energy landscapes and product yields, where the system interactions are described by Kohn-Sham density functional theory.
Rai will begin his appointment as an Assistant Professor in the Dave C. Swalm School of Chemical Engineering in August, 2013.