629 Molecular Simulation of Adsorption I

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
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)

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

Co-Chair:
Alberto Striolo
Email: astriolo@ou.edu


Papers:

8:30 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 and Berend Smit

8:46 AM
(629b) Interrogating Simple Pore Models Using Flat-Histogram Sampling Methods to Understand the Effect of Sorbent Flexibility On Fluid Adsorption
Vincent K. Shen and Daniel W. Siderius

9:02 AM
(629c) First Principles Derived, Transferable Force Fields for CO2 Adsorption in Cation-Exchanged Zeolites
Hanjun Fang, Preeti Kamakoti, Stephen Cundy, Quanchang Li, Peter I. Ravikovitch, Charanjit Paur, Matthew Aronson and David S. Sholl

9:18 AM
(629d) Ab Initio Carbon Capture in Open-Site Metal Organic Frameworks - Force Field Development and Its Applications
Li-Chiang Lin, Kyuho Lee, Jihan Kim and Berend Smit

9:34 AM
(629e) Virial Coefficient Theory for Adsorption of Gas Mixtures
Jung Ho Yang, Andrew J. Schultz, Jeffrey R. Errington and David A. Kofke

9:50 AM
(629f) An Improved Classical Density Functional Theory for the Description of Adsorption Thermodynamics
Stepan Hlushak, Clare McCabe and Peter T. Cummings

10:06 AM
(629g) Computational Screening of Microporous Organic Solids: Development of Design Principles and Analysis of BET Theory
Lauren J. Abbott and Coray M. Colina

10:22 AM
(629h) Computer-Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers
David Dubbeldam, Rajamani Krishna, Sofia Calero and Ozgur Yazaydin

10:38 AM
(629i) Branched Versus Linear Alkane Adsorption in Carbonaceous Slit Pores
Alex Harrison, Jens Krueger-Venus, Roger Cracknell and Lev Sarkisov
See more of this Group/Topical: Separations Division
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