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
Gaithersburg
Tuesday, February 24, 2004 13:00-14:00,
Room 4550
Boulder
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. KackerNote: Visitors from outside NIST must contact
Robin Bickel; (301) 975-3668;
at least 24 hours in advance.
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