Award Abstract #0626305
Collaborative Research: Cyberinfrastructure for Phase-Space Mapping -- Free Energies, Phase Equilibria and Transition Paths

NSF Org:	CHE Division of Chemistry
Initial Amendment Date:	September 5, 2006
Latest Amendment Date:	June 12, 2008
Award Number:	0626305
Award Instrument:	Continuing grant
Program Manager:	Carlos A. Murillo CHE Division of Chemistry MPS Directorate for Mathematical & Physical Sciences
Start Date:	October 1, 2006
Expires:	September 30, 2009 (Estimated)
Awarded Amount to Date:	$537200
Investigator(s):	David Kofke kofke@buffalo.edu (Principal Investigator)
Sponsor:	SUNY at Buffalo 501 Capen Hall Buffalo, NY 14260 716/645-5000
NSF Program(s):	CHEMICAL INSTRUMENTATION, INTERFAC PROCESSES & THERMODYN
Field Application(s):
Program Reference Code(s):	OTHR, 7569, 7237, 0000
Program Element Code(s):	1938, 1414

ABSTRACT

David Kofke of the State University of New York at Buffalo, Sharon Glotzer of the University of Michigan, Peter Cummings of Vanderbilt University, David Chandler of the University of California at Berkeley, and Lev Gelb of Washingon University are supported by NSF's Division of Chemistry and Division of Chemical and Transport Systems, under the Division of Chemistry's Cyberinfrastructure and Research Facilities Program. This collaborative project will develop cyberinfrastructure that will enable the routine application of molecular simulation methods to the calculation of free energies, phase equilibria, and transition paths. This application area is the focus because: (a) the relevant physical phenomena are of great scientific and practical importance; (b) robust and user-friendly software for this general class of calculations is nearly non-existent; (c) the relevant techniques can be formulated in a general way, so with careful development the new infrastructure will apply to a very broad range of systems and phenomena; (d) the area will benefit from advances in methodology, which will make the techniques better suited for emerging problems in nanotechnology.

This project will make available an important class of simulation methods that are presently underutilized by nonspecialists. Also, the infrastructure will be developed in a way that facilitates coordination among all those engaged in the development and implementation of simulation methods, potentially seeding an open-source movement in molecular and mesoscale simulation. Workshops, educational modules, and outreach activities with industrial partners will maximize dissemination, and undergraduate and graduate instructional activities are planned which will incorporate results quickly into courses.

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