431359 The Trappe Validation Database

Thursday, November 12, 2015: 5:30 PM
255C (Salt Palace Convention Center)
Becky Eggimann, Chemistry Department, Wheaton College, Wheaton, IL and J. Ilja Siepmann, Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN

The Transferable Potentials for Phase Equilibria (TraPPE) force field is known for being accurate, computationally efficient, and applicable to a wide range of chemical compounds, state points and thermophysical properties. TraPPE now encompasses five different families of force fields representing multiple levels of complexity and accuracy. In order to provide a central point of access and an information repository for all of the TraPPE families, we have developed a website and online database for TraPPE parameters and properties (http://www.chem.umn.edu/groups/siepmann/trappe/) [1].  Recently, the website was redesigned to create more effective search tools and to allow users to assemble models for compounds not previously simulated. As part of this effort, we have made original simulation data available to assist users in implementing the TraPPE force field in their chosen simulation program. For older United Atom models, we also offer new vapour–liquid equilibrium data that validate model performance using updated simulation protocols (i.e., larger system sizes and additional temperatures). Here we present details for this validation process and highlight new results for several important molecules.

[1] B.L. Eggimann, A.J. Sunnarborg, H.D. Stern, A.P. Bliss, and J.I. Siepmann, An online parameter and property database for the TraPPE force field, Molec. Simul., 40, 101-105 (2014).

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