682 Molecular Simulation of Adsorption II


Description:
his 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:
Peter I. Ravikovitch
ExxonMobil Research and Engineering
1545 Route 22 East
Annandale, NJ
08801
Email: peter.ravikovitch@exxonmobil.com

Co-Chair:
Li-Chiang Lin
Assistant Professor
The Ohio State University
Chemical and Biomolecular Engineering
Columbus, OH
94720
Email: lin.2645@osu.edu


Papers:
682a
Insights and Rational Design of Metal-Organic Frameworks for Enantiomers Separations
Tim Duerinck, Vrije Universiteit Brussel; Joeri Denayer, Vrije Universiteit Brussel; Randall Q. Snurr, Northwestern University
682b
Selective Carbohydrate Adsorption in Solvated Nu-1000
Hakan Demir, University of Minnesota; Christopher Cramer, University of Minnesota; Laura Gagliardi, University of Minnesota
682c
Molecular Simulation of Combined Chemi- and Physi-Sorption of Carbon Monoxide on Cobalt in the Presence of Supercritical Hexane
Carrie Veer, South Dakota School of Mines & Technology; Christer Karlsson, South Dakota School of Mines & Technology; Kenneth M. Benjamin, South Dakota School of Mines and Technology
682d
Atomistic Understandings of the CO2 Uptake Difference in Photo Responsive Metal-Organic Frameworks
Chi-Ta Yang, The Ohio State University; Azzam Charaf Eddin, Grenoble Institute of Technology; Roberta Poloni, Grenoble Institute of Technology; Li-Chiang Lin, The Ohio State University
682e
Sorption-Relaxation Behavior in Polymers of Intrinsic Microporisity during Gas Separation from Molecular Simulations
Grit Kupgan, University of Florida; Michael E. Fortunato, University of Florida; Alexander Demidov, University of Florida; Coray M. Colina, University of Florida
682f
Framework Flexibility Driven Adsorptive Separation of C8 Aromatic Isomers in Metal Organic Frameworks: A Computational Exploration
Mayank Agrawal, Georgia Institute of Technology; David Sholl, Georgia Institute of Technology
682g
Molecular Simulation Studies Probing Transport and Adsorption of C8 Aromatics through MFI Nanosheet Membranes
Raghuram Thyagarajan, Department of Chemistry and Chemical Theory Center, University of Minnesota; Evgenii Fetisov, University of Minnesota; Robert F. DeJaco, University of Minnesota; Peng Bai, University of Minnesota; Michael Tsapatsis, University of Minnesota; J. Ilja Siepmann, University of Minnesota
682h
Computational Screening of Zeolites for Gas Separation Applications from Multi-Component Mixtures
Shachit S. Iyer, Texas A&M University; Salih E. Demirel, Texas A&M University; M. M. Faruque Hasan, Texas A&M University
682i
Unraveling of Pristine and Defective Metal-Organic Framework (MOF) Structures through Molecular Simulation
Ryther Anderson, Colorado School of Mines; Cornelius Audu, Northwestern University; Peng Li, Northwestern University; Omar K. Farha, Northwestern University; SonBinh Nguyen, Northwestern University; Diego Gomez Gualdron, Colorado School of Mines
Abstract Submissions Closed
See more of this Group/Topical: Separations Division
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