2017 Annual Meeting

Session: Molecular Modeling of Industrially Relevant Interfacial Phenomena

Molecular Modeling of Industrially Relevant Interfacial Phenomena

Chair

Shah, J. K., Oklahoma State University

Co-Chair

Presentations

08:00 AM

(675a) Uncovering Heterogeneous Ice Nucleation Using Advanced Molecular Simulations [Invited Talk]
Sarupria, S., Glatz, B.

08:30 AM

(675b) Investigation of the Chromatographic Separation of Chiral Drugs By Molecular Dynamics Simulation
Zhao, B., House, D. W., Wang, X., Oroskar, P., Oroskar, A., Oroskar, A., Jameson, C. J., Murad, S.

08:45 AM

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

09:00 AM

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

09:15 AM

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

09:30 AM

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

09:45 AM

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

10:00 AM

(675h) Molecular Simulation Study of Aluminum – Noble Gas Interfacial Thermal Accommodation Coefficients
Sha, H., Faller, R.

10:15 AM

(675i) The Water Flow through Graphene Slit Pores: Insights from Non-Equilibrium Molecular Dynamics Simulations
Wei, M., Wang, Y., Xu, F.