749 Development of Intermolecular Potential Models

Friday, November 21, 2014: 8:30 AM
Crystal Ballroom A/F (Hilton Atlanta)
The reliability of molecular simulation results is ultimately dependent upon the efficacy of the intermolecular interactions that underpin the simulation. Consequently, development of accurate and reliable intermolecular potentials is critical for improved simulation capabilities. Extensive validation of developed intermolecular potentials is needed to ensure that simulation results are accurate and reproducible over a range of systems and conditions. We seek papers for this session dealing with development of potential models and force fields as obtained from experiment, quantum mechanical calculations, data inversion, etc. We also seek papers reporting extensive validation of potentials and force fields for a wide range of substances for condensed or solid phases at ambient or extreme conditions. Theoretical and methodological studies are also appropriate. Reactive force fields are welcome.

Thermodynamics and Transport Properties

Jeffrey J. Potoff
Email: jpotoff@wayne.edu

Neeraj Rai
Email: neerajrai@che.msstate.edu

- indicates paper has an Extended Abstract file available on CD.

8:30 AM
(749a) Free Energy Perturbation Approach to Molecular Model Development
Lukas Vlcek, Filip Moucka, Ivo Nezbeda and Ariel A. Chialvo

8:48 AM
(749b) Forcefield_Ptm and Forcefield_Ncaa: Platforms for Simulating Modified Amino Acids in AMBER That Can Reproduce Experimental Thermodynamic Properties
George Khoury, Jeff Thompson, Phanourios Tamamis, James Smadbeck, Chris A. Kieslich, Andreas Vandris, Nikita Bhatia and Christodoulos A. Floudas

9:42 AM

10:00 AM
(749f) Development of a Transferable Force Field for Hydrogen Sulfide
Mansi Shah, Michael Tsapatsis and J. Ilja Siepmann

10:18 AM

10:36 AM
(749h) Mie Potentials for Phase Equilibria: Application to Alkynes
Jason R. Mick, Brock Jackman, Kamel I. Rushaidat, Loren Schwiebert and Jeffrey J. Potoff
See more of this Group/Topical: Engineering Sciences and Fundamentals