Description:
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.
Sponsor:
Thermodynamics and Transport Properties
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)
Chair:
Neeraj Rai
Chemical Engineering, Mississippi State University, Mississippi State, MS
Co-Chair:
Nav Nidhi Rajput
Department of Chemical and Biological Engineering, Tufts University, Medford, MA
Abstract Submissions Closed
See more of this Group/Topical: Engineering Sciences and Fundamentals