703 Computational Catalysis V: Oxides, Zeolites, Porous Catalysts, Etc.


Description:
This session focuses on the use of computational methods such as quantum chemistry, Monte Carlo methods, molecular dynamics and microkinetic modeling in catalysis applications for the production of energy, including the thermochemical and electrochemical conversion of different feedstocks into fuels, and fuel cell catalysis.

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


Chair:
Bin Liu
Assistant Professor
Kansas State University
Chemical Engineering
1005 Durland
Manhattan, KS
66506
Fax Number: (785) 532-7372
Email: binliu@ksu.edu

Co-Chair:
N. Aaron Deskins
Assistant Professor
Worcester Polytechnic Institute
Department of Chemical Engineering
100 Institute Road
Worcester, MA
01609
Email: nadeskins@wpi.edu


Papers:
703a
Probing Topology and Reactant Effects on Hydride Transfer in Various Zeolites from First Principles
Thomas T. Chen, University of Minnesota - Twin Cities; Matthew Neurock, University of Minnesota
703b
Simulations of Ammonia Adsorption for the Characterization of Acid Sites in Metal-Doped Amorphous Silicates
Amy Jystad, The University of Kansas; Alessandro Biancardi, The University of Kansas; Marco Caricato, The University of Kansas
703c
First-Principles Grand-Canonical Simulations of Water Adsorption in Proton-Exchanged Zeolites Using a Highly Parallelizable Algorithm
Peng Bai, University of Minnesota; Matthew Neurock, University of Minnesota
703d
The Role of ABC-6 Zeolite Cavity in Methanol to Olefin Conversion
Xu Li, National University of Singapore; Jihong Yu, Jilin University; Jianwen Jiang, National University of Singapore
703e
Understanding the C-H Activation and Dehydrogenation Mechanisms of Alkanes on Metal Oxides
Mudit Dixit, University of Pittsburgh; Giannis Mpourmpakis, University of Pittsburgh
703f
Prediction and Screening of Product Distribution in Nanoporous Material-Catalyzed Propene Dimerization Via Molecular Simulations
Michelle Liu, University of California, Berkeley; Berend Smit, University of California, Berkeley
703g
Catalytic Hydrogenation of Carbon Dioxide in Functionalized Metal Organic Frameworks
Lin Li, University of Pittsburgh; Jingyun Ye, University of Pittsburgh; J. Karl Johnson, University of Pittsburgh
703h
Inorganometallic Catalyst Design: Alkane Metathesis Catalysis in Nu-1000 MOFs Functionalized with Transition Metals
Bo Yang, University of Minnesota; Kamal Sharkas, University of Minnesota; Laura Gagliardi, University of Minnesota; Donald G. Truhlar, University of Minnesota
Abstract Submissions Closed
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