ITLApplied  Computational Mathematics Division
ACMD Seminar Series
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Molecular Dynamics Simulations and Sources of Uncertainty in Virtual Measurements

Raymond Mountain
Chemical Science and Technology Laboratory, Physical and Chemical Properties Division

Tuesday, February 24, 2004 15:00-16:00,
Building 101, Lecture Room B
Tuesday, February 24, 2004 13:00-14:00,
Room 4550

Abstract: Statistical mechanics provides the theoretical framework that connects macroscopic thermodynamic properties of a fluid with the interactions between molecules. The simulation methods known as molecular dynamics and Monte Carlo make it possible to implement the statistical mechanics program with minimal approximations once the molecular level interactions are specified. The sources of uncertainty associated with predictions of fluid properties based on simulations are discussed and illustrated using a molecular dynamics simulation of liquid "water."

Speaker Bio: Dr. Mountain received his PhD in Physics from Case Institute of Technology in 1963. He subsequently joined NIST (then NBS) as an NRC Postdoc from 1963 to 1965. From 1965 to the present, Dr. Mountain has been a member of the NIST research staff. He is a Fellow of the American Physical Society and received a Guggenheim Fellowship from 1974 to 1975.

Contact: R. N. Kacker

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