452 Molecular Simulation of Adsorption I

Wednesday, November 19, 2014: 8:30 AM
310 (Hilton Atlanta)
Description:
This session presents the most recent advances in the molecular simulations of adsorbents, adsorption phenomena, molecular recognition, adsorption properties and parameters, and mass transfer kinetics and properties.

Sponsor:
Adsorption and Ion Exchange

Chair:
Alexander V. Neimark
Email: aneimark@rci.rutgers.edu

Co-Chair:
Peter I. Ravikovitch
Email: peter.ravikovitch@exxonmobil.com


8:30 AM
(452a) Computational Generation of Low-Energy Configurations of Zeolite NaY
Eric L. First, Sonya Chu, Chrysanthos E. Gounaris and Christodoulos A. Floudas

8:48 AM
(452b) Prediction of Adsorption Properties of Cyclic Hydrocarbons in MOFs Using DFT-Derived Force Fields
Jason Gee, Ambarish R. Kulkarni and David S. Sholl

9:06 AM
(452c) Ionomers of Intrinsic Microporosity (IonomIMs): In silico Development of Ionic-Functionalized Gas Separation Membranes
Kyle E. Hart and Coray M. Colina

9:24 AM
(452d) Combining Ab Initio and Classical Simulation Techniques in a High-Throughput Fashion to Assess Hydrogen Uptake in Metal-Organic Frameworks
Yamil J. Colón, David Fairen-Jimenez, Christopher E. Wilmer and Randall Q. Snurr

9:42 AM
(452e) Exploration of the Relationship Between Bare Sorbent Flexibility and Resulting Adsorption Behavior Via Flat-Histogram Monte Carlo
Vincent K. Shen and Daniel W. Siderius

10:00 AM
(452f) Simulating the Sorption of Small-Molecule Growth Modifiers on Zeolites
Jeremy C. Palmer and Jeffrey D. Rimer

10:18 AM
(452g) Critical Conditions of Polymer Adsorption on Porous Substrates
Richard T. Cimino, Christopher J. Rasmussen, Yefim Brun and Alexander V. Neimark

10:36 AM
(452h) Understanding DABCO Nanorotor Dynamics and Water Effects in Isostructural Metal-Organic Frameworks
Nicholas C. Burtch and Krista S. Walton
See more of this Group/Topical: Separations Division
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