Abstract: Development of the TraPPE-CG Force Field (2010 Annual Meeting)

Thursday, November 11, 2010: 5:20 PM

Canyon C (Hilton)

Katie A. Maerzke¹, Nuno M. Ferreira Garrido¹, Ioannis G. Economou² and J. Ilja Siepmann¹, (1)University of Minnesota, Minneapolis, MN, (2)Department of Chemical Engineering, The Petroleum Institute, Abu Dhabi, PO Box 2533, United Arab Emirates

The parameterization process for the TraPPE-CG force field is described and initial results for single- and multi-component phase equilibria are presented.

Extended Abstract: File Not Uploaded

See more of this Session: Development of Intermolecular Potential Models
See more of this Group/Topical: Engineering Sciences and Fundamentals