508 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
MS State, 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:
508a
Development of Force Fields to Model Upcoming 2D Materials in Mechanical and Interfacial Applications
Ananth Govind Rajan, Massachusetts Institute of Technology; Vishnu Sresht, Massachusetts Institute of Technology; Agilio A. H. Pádua, Institut de Chimie de Clermont-Ferrand, Université Blaise Pascal and CNRS; Michael Strano, Massachusetts Institute of Technology; Daniel Blankschtein, Massachusetts Institute of Technology
508b
Accurate Simulation of Oxides and Hydroxides up to the Large Nanometer Scale
Krishan Kanhaiya, University of Colorado Boulder; Michael Nathanson, University of Colorado Boulder; Hendrik Heinz, University of Colorado Boulder
508c
The Quantum Mechanics Based Polarizable Force Field for Simulations of Complex Materials: Application to Water System
Saber Naserifar, California Institute of Technology; William A. Goddard III, California Institute of Technology
508d
Computing Virial Coefficients to Assess the Accuracy of Intermolecular Potentials
Navneeth Gokul, University at Buffalo, The State University of New York; Andrew J. Schultz, University at Buffalo, The State University of New York; David A. Kofke, University at Buffalo, The State University of New York
508e
Molecular Origin of Robeson Limit in across-Membrane Transport
Jiabo Tao, East China University of Science and Technology; Shuangliang Zhao, East China University of Science and Technology; Xiaohua Lu, College of Chemistry and Chemical Engineering,State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University; Honglai Liu, East China University of Science and Technology
508f
Bayesian Inference Demonstrates Inadequacies of Mie N-6 Repulsive Barrier at High Pressures
Richard A. Messerly, National Institute of Standards and Technology; Andrei Kazakov, National Institute of Standards and Technology
508g
Systematic Refinement of Gaff Force Field for Nineteen Organic Battery Electrolytes
Yushan Zhang, University of Notre Dame; Yong Zhang, University of Notre Dame; Alexander W. Dowling, University of Notre Dame; Mark J. McCready, University of Notre Dame; Edward J. Maginn, University of Notre Dame
508h
Calorimetric and Spectroscopic Studies on the Interaction between Angiotensin Converting Enzyme (ACE) Inhibiting Peptide Gmkcaf and ACE
Xiongdiao Lan, Guangxi University; Lixia Sun, Guangxi University; Zefen Wang, Guangxi University; Liqin Zhou, Guangxi University; Jianhua Sun, Guangxi University; Zhangfa Tong, Guangxi University; Shuangfei Wang, Guangxi University; Dankui Liao, Guangxi University
Abstract Submissions Closed
See more of this Group/Topical: Engineering Sciences and Fundamentals
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