2016 AIChE Annual Meeting

Session: Molecular Modeling of Industrially Relevant Interfacial Phenomena

TBD

Chair

Jindal K. Shah, Oklahoma State University

Co-Chairs

Jonathan Moore, The Dow Chemical Company

Presentations

08:30 AM

(649a) Computational Study on the Thermal Degradation Mechanism and Gas Adsorption Properties of Mesoporous Silica MCM-41 after High Temperature Treatment
Shenli Zhang, Roland Faller, Pieter Stroeve, Ricardo Castro

08:45 AM

(649b) Methane-Hydrate Nucleation in Marine Environments: Insights from Molecular-Dynamics Strategies Exploring Free-Energy Landscapes
Niall English, Marco Lauricella, Simone Meloni, Sauro Succi

09:00 AM

(649c) Molecular Simulations of Wet Flue Gas Adsorption on 13X Zeolite
Mark Purdue, Zhiwei Qiao, Jianwen Jiang, Shamsuzzaman Farooq

09:30 AM

(649e) Exploring the Boundaries of Gas Adsorption Via Randomly Generated Porous Materials
Christopher E. Wilmer, Alec R. Kaija

09:45 AM

(649f) Interfacial Tension from Simulation and Theory
Xiaoqun Mu, D. N. Asthagiri, Walter Chapman

10:00 AM

(649g) Gas-Liquid Chromatography Column Selection By Molecular Simulation
Qile Chen, Joern Siepmann

10:15 AM

(649h) Towards the Development of Single Atom Alloy Catalysts As a Means of Escaping Linear Scaling Relations
Matthew Darby, E Charles Sykes, Angelos Michaelides, Michail Stamatakis

10:30 AM

(649i) Theory of Split Quantum Dot Formation in Strained-Layer Semiconductor Heteroepitaxy
Lin Du, Dimitrios Maroudas

10:45 AM

(649j) The Effect of Select Organic Compounds on Hydration of Portland Cement: Experimental and Molecular Dynamics Study
Ojas Chaudhari, Joseph Biernacki, Scott Northrup