520 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


Chair:
Alexander Neimark
Rutgers Univerisity

Email: aneimark@rci.rutgers.edu

Co-Chair:
Ateeque Malani
Assistant Professor
Indian Institute of Technology Bombay
Department of Chemical Engineering
Powai
Mumbai
Fax Number: +91-22-25726895
Email: amalani@iitb.ac.in


Papers:
520a
Understanding the Unique Sorption of Alkane-α,ω-Diols in All-Silica Zeolites
Robert F. DeJaco, University of Minnesota; Bahman Elyassi, University of Minnesota; Matheus Dorneles de Mello, University of Minnesota; Nitish Mittal, University of Minnesota; Michael Tsapatsis, University of Minnesota; J. Ilja Siepmann, University of Minnesota
520b
A New Approach to Predict Adsorption in Metal-Organic Frameworks with Unsaturated Metal Sites
Christopher Campbell, University of Strathclyde; Kristina Sladekova, University of Strathclyde; Michael Fischer, University of Bremen; José R. B. Gomes, Universidade de Aveiro; Miguel Jorge, University of Strathclyde
520c
The Effect of Intrinsic Framework Flexibility on Adsorption Properties in Metal-Organic Frameworks: A Computational Exploration
Mayank Agrawal, Georgia Institute of Technology; Dai Tang, Georgia Institute of Technology; David S. Sholl, Georgia Institute of Technology
520d
Quasi-2D Phase Transition of Methane Adsorbed in Cylindrical Silica Mesopores
Daniel W. Siderius, National Institute of Standards and Technology; William P. Krekelberg, National Institute of Standards and Technology; Wei-Shan Chiang, National Institute of Standards and Technology; Vincent K. Shen, National Institute of Standards and Technology; Yun Liu, National Institute of Standards and Technology
520e
Molecular Model Development with Reliable Charge Distributions for Gaseous Adsorption in Nanoporous Materials
Eun Hyun Cho, The Ohio State University; Li-Chiang Lin, The Ohio State University
520f
Computational Design of Electric Field Responsive Metal-Organic Frameworks for Directional Flow
Sadanandam Namsani, University College London; Benjamin Tam, University College London; Ozgur Yazaydin, University College London
520g
Temperature Dependence of the Elastic Moduli of Confined Liquid Argon
Christopher D. Dobrzanski, New Jersey Institute of Technology; Gennady Gor, New Jersey Institute of Technology
Abstract Submissions Closed
See more of this Group/Topical: Separations Division
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