2017 Annual Meeting

Session: Molecular Simulation of Adsorption II

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.

Chair

Peter Ravikovitch, ExxonMobil Research and Engineering

Co-Chair

Li-Chiang Lin, The Ohio State University

Presentations

08:00 AM

(682a) Insights and Rational Design of Metal-Organic Frameworks for Enantiomers Separations
Tim Duerinck, Joeri Denayer, Randall Snurr

08:17 AM

(682b) Selective Carbohydrate Adsorption in Solvated Nu-1000
Hakan Demir, Christopher Cramer, Laura Gagliardi

08:34 AM

(682c) Molecular Simulation of Combined Chemi- and Physi-Sorption of Carbon Monoxide on Cobalt in the Presence of Supercritical Hexane
Carrie Veer, Christer Karlsson, Kenneth Benjamin

08:51 AM

(682d) Atomistic Understandings of the CO2 Uptake Difference in Photo Responsive Metal-Organic Frameworks
Li-Chiang Lin, Chi-Ta Yang, Roberta Poloni, Azzam Charaf Eddin

09:08 AM

(682e) Sorption-Relaxation Behavior in Polymers of Intrinsic Microporisity during Gas Separation from Molecular Simulations
Grit Kupgan, Michael E. Fortunato, Alexander Demidov, Coray Colina

09:25 AM

(682f) Framework Flexibility Driven Adsorptive Separation of C8 Aromatic Isomers in Metal Organic Frameworks: A Computational Exploration
Mayank Agrawal, David Sholl

09:42 AM

(682g) Molecular Simulation Studies Probing Transport and Adsorption of C8 Aromatics through MFI Nanosheet Membranes
Raghuram Thyagarajan, Evgenii Fetisov, Robert F. DeJaco, Peng Bai, Michael Tsapatsis, Joern Siepmann

09:59 AM

(682h) Computational Screening of Zeolites for Gas Separation Applications from Multi-Component Mixtures
Shachit S. Iyer, Salih Emre Demirel, Faruque Hasan

10:16 AM

(682i) Unraveling of Pristine and Defective Metal-Organic Framework (MOF) Structures through Molecular Simulation
SonBinh Nguyen, Diego Gomez Gualdron, Omar K. Farha, Cornelius Audu, Peng Li, Ryther Anderson