2011 Annual Meeting

Session: Development of Intermolecular Potential Models

Chair

Shirts, M. R., University of Virginia

Co-Chair

Jayaraman, S., Sandia National Laboratories

Presentations

12:30 PM

(289a) Efficient Determination of Force Field Parameters Using a Physically Based Equation of State
Vlugt, T.

12:47 PM

(289b) Force Field Development for Uranyl Systems
Rai, N.

01:04 PM

(289c) Ensuring Reliability, Reproducibility and Transferability In Atomistic Simulations: The Knowledgebase of Interatomic Models (openKIM.org)
Tadmor, E. B., Elliott, R. S., Sethna, J. P., Miller, R. E., Becker, C. A., Wennblom, T. J., Smirichinski, V.

01:19 PM

(289d) KIM Application Programmming Interface As a Standard for Molecular Simulations
Smirichinski, V., Elliott, R. S., Tadmor, E. B., Sethna, J. P., Miller, R. E., Becker, C. A.

01:34 PM

(289e) Monte Carlo Calculations of the Virial Coefficients for Development of Potential Models
Shaul, K. R. S., Kofke, D.

01:51 PM

(289f) Reliability of Embedded-Atom Potentials for Boiling Points of Metals
Gelb, L., Chakraborty, S. N.

02:08 PM

(289g) Development of the TraPPE Force Field for Substituted Arenes, Heteroarenes, and Cyclic Alkanes and Ethers
Rai, N., Maerzke, K. A.

02:25 PM

(289h) Development and Testing of a CO2–H2o Potential for Gas Hydrate and Liquid Phases
Velaga, S.

02:42 PM

(289i) Development of An Optimized Intermolecular Potential for Sulfur Dioxide
Potoff, J. J., Ketko, M. H.