750 Recent Advances in Force Fields


Description:
Contributions describing recent advances in the application of molecular simulation methods to any area of application. Contributions are especially encouraged that feature either 1) development of new methods to serve unmet needs in computational molecular science and engineering or 2) demonstration of the use of existing methods on entirely new classes of systems or problems

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


Chair:
Andrew White
Asst. Professor
University of Rochester
Chemical Engineering
Rochester, NY
Phone Number: 585-276-7395
Email: andrew.white@rochester.edu

Co-chairs:
Erik E. Santiso
Assistant Professor
North Carolina State University
Department of Chemical & Biomolecular Engineering
Department of Chemical Engineering,
Raleigh, NC
02139
Email: eesantis@ncsu.edu

Harish Vashisth
ASSISTANT PROFESSOR
UNIVERSITY OF NEW HAMPSHIRE
CHEMICAL ENGINEERING
33 ACADEMIC WAY
DURHAM, NH
03824
Email: harish.vashisth@unh.edu


Papers:
750a
Simple Molecular Reactive Force Field - a Novel Approach to Capturing Bond-Making and-Breaking
Henry C. Herbol, Cornell University; Paulette Clancy, Cornell University
750b
Rational Development of Reactive Force Fields
Roland Faller, UC Davis
750c
Achieving Large Scale Quantum-Accurate Reactive Molecular Dynamics: The Chebyshev Interaction Model for Efficient Simulations (ChIMES)
Rebecca Lindsey, Lawrence Livermore National Laboratory; Laurence E. Fried, Lawrence Livermore National Laboratory; Sorin Bastea, Lawrence Livermore National Laboratory; Nir Goldman, Lawrence Livermore National Laboratory
750d
Sticking Efficiency of Polyaromatic Hydrocarbons at High Temperatures By Reactive Molecular Dynamics
Eirini Goudeli, University of Minnesota; Christopher J. Hogan Jr., University of Minnesota
750e
Building Better Water Force Fields: A Systematic and Reproducible Optimization of 3- and 4-Point Water Models with an Improved Nonbonded Functional Form
Joseph S. Gomes, Stanford University; Vijay Pande, Stanford University
750f
An Accurate Force Field for Graphitic Materials Including Virtual Pi Electrons and Applications to Understand Carbon Nanotube Dispersion in Solvents and Polymer Solutions
Chandrani Pramanik, University of Colorado Boulder; Jacob Gissinger, University of Colorado-Boulder; Satish Kumar, Georgia Institute of Technology; Hendrik Heinz, University of Colorado Boulder
750g
A Hybrid Approach Toward Systematically-Derived Implicit-Solvent Coarse-Grained Lipid Models
Alexander J. Pak, The University of Chicago; Thomas Dannenhoffer-Lafage, The University of Chicago; Jesper J. Madsen, The University of Chicago; Gregory A. Voth, The University of Chicago
750h
Generating Chemically Accurate Semiempirical Quantum Models for Aqueous Glycine Chemistry at Ambient and Extreme Conditions
Matthew P. Kroonblawd, Lawrence Livermore National Laboratory; Nir Goldman, Lawrence Livermore National Laboratory
750i
Real-Time Electron Dynamics of Large Complex Systems from a Density Functional Tight Binding Approach
Bryan M. Wong, University of California, Riverside; M. Belen Oviedo, University of California, Riverside; Niranjan V. Ilawe, University of California, Riverside
750j
Improved Directional Hydrogen Bonding Interactions for the COSMO-SAC Model for Prediction of Activity Coefficients
Chun-Kai Chang, National Taiwan University; Wei-Lin Chen, Daxin Materials Corporation; David T. Wu, Colorado School Of Mines; Shiang-Tai Lin, National Taiwan University
Abstract Submissions Closed
See more of this Group/Topical: Engineering Sciences and Fundamentals
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