2017 Annual Meeting

Session: Molecular Modeling of Industrially Relevant Interfacial Phenomena

Molecular Modeling of Industrially Relevant Interfacial Phenomena

Chair

Jindal K. Shah, Oklahoma State University

Co-Chair

Presentations

08:00 AM

(675a) Uncovering Heterogeneous Ice Nucleation Using Advanced Molecular Simulations [Invited Talk]
Sapna Sarupria, Brittany Glatz

08:30 AM

(675b) Investigation of the Chromatographic Separation of Chiral Drugs By Molecular Dynamics Simulation
Binwu Zhao, David W. House, Xiaoyu Wang, Priyanka Oroskar, Anil Oroskar, Asha Oroskar, Cynthia J. Jameson, Sohail Murad

08:45 AM

(675c) Molecular Simulation of CO2 Absorption in Sorbent-Solvent  Suspension and Interface Regions
Wei Shi, David Hopkinson

09:00 AM

(675d) Acid Gas Adsorption on Metal–Organic Framework Nanosheets As a Model of an “All-Surface” Material
Yang Liu, Joshua Howe, Luis Flores, David A. Dixon, David S. Sholl

09:15 AM

(675e) Contaminant Adsorption on ?-Alumina Surface As Predicted By the Plane-Wave Density Functional Theory
Manoj Shukla

09:30 AM

(675f) Conformal Sites Model for Adsorbed Films on Energetically Heterogeneous Surface
Kaihang Shi, Erik Santiso, Keith E. Gubbins

09:45 AM

(675g) Identifying Relationships between Terminal Group Chemistry and Interfacial Friction in Monolayer-Based Lubrication through a Molecular Dynamics Screening Approach
Andrew Z. Summers, Christopher Iacovella, Peter Cummings, Clare McCabe

10:00 AM

(675h) Molecular Simulation Study of Aluminum – Noble Gas Interfacial Thermal Accommodation Coefficients
Haoyan Sha, Roland Faller

10:15 AM

(675i) The Water Flow through Graphene Slit Pores: Insights from Non-Equilibrium Molecular Dynamics Simulations
Mingjie Wei, Yong Wang, Fang Xu