675 Molecular Modeling of Industrially Relevant Interfacial Phenomena


Description:
Molecular Modeling of Industrially Relevant Interfacial Phenomena

Sponsor:
Computational Molecular Science and Engineering Forum


Chair:
Jindal K. Shah
Assistant Professor
Oklahoma State University
School of Chemical Engineering
204 Cordell North
Stillwater, OK
74078
Email: jindal.shah@okstate.edu

Co-Chair:
Martin Sanborn
Modeling and Simulation Engineer
Ineos
Lisle, IL
60532
Email: Martin.Sanborn@ineos.com


Papers:
675a
Uncovering Heterogeneous Ice Nucleation Using Advanced Molecular Simulations [Invited Talk]
Sapna Sarupria, Clemson University; Brittany Glatz, Clemson University
675b
Investigation of the Chromatographic Separation of Chiral Drugs By Molecular Dynamics Simulation
Binwu Zhao, Orochem Technologies, Inc.; David W. House, Orochem Technologies, Inc.; Xiaoyu Wang, Illinois Institute of Technology; Priyanka Oroskar, Orochem Technologies, Inc.; Anil Oroskar, Orochem Technologies, Inc.; Asha Oroskar, Orochem Technologies, Inc.; Cynthia J. Jameson, University of Illinois at Chicago; Sohail Murad, Illinois Institute of Technology
675c
Molecular Simulation of CO2 Absorption in Sorbent-Solvent  Suspension and Interface Regions
Wei Shi, National Energy Technology Laboratory, U.S. Department of Energy; David Hopkinson, National Energy Technology Laboratory
675d
Acid Gas Adsorption on Metal–Organic Framework Nanosheets As a Model of an “All-Surface” Material
Joshua Howe, Georgia Institute of Techonology; Yang Liu, Georgia Institute of Techonology; Luis Flores, University of Alabama; David A. Dixon, University of Alabama; David S. Sholl, Georgia Institute of Technology
675e
Contaminant Adsorption on α-Alumina Surface As Predicted By the Plane-Wave Density Functional Theory
Manoj Shukla, US Army Engineer Research and Development Center
675f
Conformal Sites Model for Adsorbed Films on Energetically Heterogeneous Surface
Kaihang Shi, North Carolina State University; Erik E. Santiso, North Carolina State University; Keith E. Gubbins, North Carolina State University
675g
Identifying Relationships between Terminal Group Chemistry and Interfacial Friction in Monolayer-Based Lubrication through a Molecular Dynamics Screening Approach
Andrew Z. Summers, Vanderbilt University; Christopher R. Iacovella, Vanderbilt University; Peter T. Cummings, Vanderbilt University; Clare McCabe, Vanderbilt University
675h
Molecular Simulation Study of Aluminum – Noble Gas Interfacial Thermal Accommodation Coefficients
Haoyan Sha, UC Davis; Roland Faller, UC Davis
675i
The Water Flow through Graphene Slit Pores: Insights from Non-Equilibrium Molecular Dynamics Simulations
Mingjie Wei, Nanjing Tech University; Fang Xu, Nanjing Tech University; Yong Wang, Nanjing University of Technology
Abstract Submissions Closed
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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