708 Development of Intermolecular Potential Models


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


Chair:
Neeraj Rai
Assistant Professor
Mississippi State University
Dave C. Swalm School of Chemical Engineering
PO Box 9595
Starkville, MS
39762
Email: neerajrai@che.msstate.edu

Co-Chair:
Shuangliang Zhao
Professor
East China University of Science and Technology
School of Chemical Engineering
Shanghai
Phone Number: +8618017091981
Email: szhao@ecust.edu.cn


Papers:
708a
Accelerating Force Field Parameterization to Improve the Quantitative Predictability of Thermophysical Properties
Richard A. Messerly, National Institute of Standards and Technology; Andrei Kazakov, National Institute of Standards and Technology
708b
Validation of Trimethylamine-N-Oxide (TMAO) Force Fields Based on Thermophysical Properties of Aqueous Tmao Solutions
Daniel Markthaler, University of Stuttgart; Johannes Zeman, University of Stuttgart; Jörg Baz, University of Stuttgart; Jens Smiatek, University of Stuttgart; Niels Hansen, University of Stuttgart
708d
Optimized Mie Potentials for Phase Equilibria: Application to Noble Gases, Alkanes, Alkynes and Their Mixtures
Mohammad Barhaghi, Wayne State University; Jason R. Mick, Wayne State University; Jeffrey J. Potoff, Wayne State University
708e
Evaluation of Virial Coefficients and Their Temperature Derivatives for Multibody Potential Models
Navneeth Gokul, University at Buffalo, SUNY; Andrew J. Schultz, University at Buffalo, The State University of New York; David A. Kofke, University at Buffalo, The State University of New York; Hainam Do, University of Nottingham; Richard J. Wheatley, University of Nottingham
708f
Prediction of Interaction Parameters for Coarse-Grained Models Using Ab Initio Calculations
Jennifer A. Clark, North Carolina State University; Erik E. Santiso, North Carolina State University
708g
Modifying Nonplanar Vibrational Modes of Aromatic Rings in Biomolecular Modeling
Faramarz Joodaki, University of Rhode Island; Lenore M. Martin, University of Rhode Island; Michael L. Greenfield, University of Rhode Island
708h
A Polarizable Force Field of Inorganic Phosphates and Hydroxyapatite Based on the Classical Drude Oscillator
Hadi Ramezani-Dakhel, University of Chicago; Hui Li, University of Chicago; Nader Taheri Qazvini, University of Chicago; Juan J. de Pablo, University of Chicago; Benoit Roux, University of Chicago
708i
Using Minimal Biasing Methods in Plumed and Lammps
Andrew White, University of Rochester
Abstract Submissions Closed
See more of this Group/Topical: Engineering Sciences and Fundamentals
<< Previous Session | Next Session >>