2011 Annual Meeting

Session: Development of Intermolecular Potential Models

Chair

Michael R. Shirts, University of Virginia

Co-Chair

Saivenkataramen Jayaraman, Sandia National Laboratories

Presentations

12:30 PM

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

12:47 PM

(289b) Force Field Development for Uranyl Systems
Neeraj Rai

01:04 PM

(289c) Ensuring Reliability, Reproducibility and Transferability In Atomistic Simulations: The Knowledgebase of Interatomic Models (openKIM.org)
Ellad B. Tadmor, Ryan S. Elliott, James P. Sethna, Ronald E. Miller, Chandler A. Becker, Trevor J. Wennblom, Valeriu Smirichinski

01:19 PM

(289d) KIM Application Programmming Interface As a Standard for Molecular Simulations
Valeriu Smirichinski, Ryan S. Elliott, Ellad B. Tadmor, James P. Sethna, Ronald E. Miller, Chandler A. Becker

01:34 PM

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

01:51 PM

(289f) Reliability of Embedded-Atom Potentials for Boiling Points of Metals
Lev Gelb, Somendra Nath Chakraborty

02:08 PM

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

02:25 PM

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

02:42 PM

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