| Preliminary Program subject to change | ||||||||||
| 01A00 Development of Intermolecular Potential Models | ||||||||||
| Overview | 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. Theoretical and methodological studies are also appropriate. We also seek papers reporting extensive validation of potentials and force fields for a wide range of substances and conditions. | |||||||||
| Primary Sponsor | Thermodynamics and Transport Properties (01a) | |||||||||
| Co-Sponsor(s) | Computational Molecular Science and Engineering Forum (21) | |||||||||
ChairJ. Ilja SiepmannDepartment of Chemistry and Supercomputing Institute University of Minnesota 207 Pleasant St. SE Minneapolis, MN 55455-0431 Phone Number: 612 624 1844 Fax Number: 612-626-7541 Email: siepmann@chem.umn.edu * AICHE Member * Membership Number 01810666 * Division Member
CoChairLu YangPostdoctoral Researcher T-12 Los Alamos National Laboratory Los Alamos, NM 87545 Phone Number: 505-606-0614 Email: yangl@lanl.gov | ||||||||||
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