Development of Intermolecular Potential Models

Thursday, November 11, 2010: 3:15 PM
Canyon C (Hilton)

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. 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.


Sponsor:
Thermodynamics and Transport Properties
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)


Chair:
J. Ilja Siepmann
Email: siepmann@umn.edu

Co-Chair:
Jeffery J. Potoff
Email: jpotoff@chem1.eng.wayne.edu

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




3:35 PM
(686b) Gaussian Charge Polarizable Model of Carbon Dioxide
Lukas Vlcek, Ariel A. Chialvo and David R. Cole




4:35 PM


4:40 PM
(686e) Development of the TraPPE Force Field for Phospholipids
Navendu Bhatnagar, Jeffrey J. Potoff and Charles W. Manke


5:00 PM


5:20 PM
(686g) Development of the TraPPE-CG Force Field
Katie A. Maerzke, Nuno M. Ferreira Garrido, Ioannis G. Economou and J. Ilja Siepmann

See more of this Group/Topical: Engineering Sciences and Fundamentals