2013 AIChE Annual Meeting

Session: Molecular Simulation of Adsorption I

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.

Chair

Alexander V. Neimark, Rutgers, The State University of New Jersey

Co-Chair

Alberto Striolo, University of Oklahoma

Presentations

08:30 AM

(629a) Material Science Meets Rigidity Theory Meets Mechanical Engineering: What Can We Learn About Flexibility of MOFs From the Reduced Topological Representations?
Lev Sarkisov, Berend Smit

08:46 AM

(629b) Interrogating Simple Pore Models Using Flat-Histogram Sampling Methods to Understand the Effect of Sorbent Flexibility On Fluid Adsorption
Vincent K. Shen, Daniel Siderius

09:02 AM

(629c) First Principles Derived, Transferable Force Fields for CO2 Adsorption in Cation-Exchanged Zeolites
Hanjun Fang, Preeti Kamakoti, Stephen Cundy, Peter Ravikovitch, Charanjit Paur, Matthew Aronson, David S. Sholl, Quanchang Li

09:18 AM

(629d) Ab Initio Carbon Capture in Open-Site Metal Organic Frameworks - Force Field Development and Its Applications
Li-Chiang Lin, Jihan Kim, Kyuho Lee, Berend Smit

09:34 AM

(629e) Virial Coefficient Theory for Adsorption of Gas Mixtures
Jung Ho Yang, Andrew Schultz, Jeffrey R. Errington, David Kofke

09:50 AM

(629f) An Improved Classical Density Functional Theory for the Description of Adsorption Thermodynamics
Stepan Hlushak, Clare McCabe, Peter Cummings

10:06 AM

(629g) Computational Screening of Microporous Organic Solids: Development of Design Principles and Analysis of BET Theory
Lauren J. Abbott, Coray M. Colina

10:22 AM

(629h) Computer-Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers
Ozgur Yazaydin, Rajamani Krishna, David Dubbeldam, Sofia Calero

10:38 AM

(629i) Branched Versus Linear Alkane Adsorption in Carbonaceous Slit Pores
Lev Sarkisov, Roger Cracknell, Jens Krueger-Venus, Alex Harrison