| NSF Org: |
CHE Division Of Chemistry |
| Recipient: |
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| Initial Amendment Date: | November 30, 2010 |
| Latest Amendment Date: | November 30, 2010 |
| Award Number: | 1106947 |
| Award Instrument: | Continuing Grant |
| Program Manager: |
Evelyn Goldfield
CHE Division Of Chemistry MPS Directorate for Mathematical and Physical Sciences |
| Start Date: | July 1, 2010 |
| End Date: | September 30, 2012 (Estimated) |
| Total Intended Award Amount: | $103,190.00 |
| Total Awarded Amount to Date: | $103,190.00 |
| Funds Obligated to Date: |
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| History of Investigator: |
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| Recipient Sponsored Research Office: |
800 WEST CAMPBELL RD. RICHARDSON TX US 75080-3021 (972)883-2313 |
| Sponsor Congressional District: |
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| Primary Place of Performance: |
800 WEST CAMPBELL RD. RICHARDSON TX US 75080-3021 |
| Primary Place of
Performance Congressional District: |
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| Unique Entity Identifier (UEI): |
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| Parent UEI: |
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| NSF Program(s): | Chemical Instrumentation |
| Primary Program Source: |
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| Program Reference Code(s): |
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| Program Element Code(s): |
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| Award Agency Code: | 4900 |
| Fund Agency Code: | 4900 |
| Assistance Listing Number(s): | 47.049 |
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.
PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH
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