[LA-SiGMA] Reminder - Dr. Randall Snurr Seminar, Wednesday March 6, 3:30 p.m.

[sjlee at cct.lsu.edu]

Dear All,

As a reminder, Dr. Randall Snurr of Northwestern University, will be  
giving a seminar today at 3:30 p.m. in 338 Johnston Hall, Louisiana  
State University. The title of his talk is "Molecular Modeling of  
Metal-Organic Frameworks for Energy and Environmental Applications".

Abstract:
Metal-organic frameworks (MOFs) are a new class of nanoporous
materials synthesized in a “building-block” approach from inorganic
nodes and organic linkers.  Some of the most intensively studied
applications are related to solving energy and environmental problems,
including hydrogen and natural gas storage for cleaner vehicles,
capture of CO2 from power plant exhaust, and energy efficient
separations.  Because of the predictability of MOF synthetic routes
and the nearly infinite number of possible structures, molecular
modeling is an attractive tool for screening new MOFs before they are
synthesized.  Modeling can also provide insight into the
molecular-level details that lead to observed macroscopic properties.
This talk will illustrate how a combined modeling and experimental
approach can be used to discover, develop, and ultimately design new
MOFs for desired gas adsorption applications.

About the speaker:
Randy Snurr is a Professor of Chemical and Biological Engineering at
Northwestern University.  He holds BSE and PhD degrees in chemical
engineering from the University of Pennsylvania and the University of
California, Berkeley, respectively. From 1994-95, he performed
post-doctoral research at the University of Leipzig in Germany
supported by a fellowship from the Alexander von Humboldt Foundation.
Other honors include the 2011 Institute Award for Excellence in
Industrial Gases Technology from the American Institute of Chemical
Engineers, the Leibniz professorship at the University of Leipzig in
2009, and a CAREER award from the National Science Foundation.  He is
a Senior Editor of the Journal of Physical Chemistry and has served on
the editorial boards of Chemistry of Materials, Journal of Molecular
Catalysis A, and Catalysis Communications.  His research interests
include development of new nanoporous materials for energy and
environmental applications, molecular simulation, adsorption
separations, diffusion in nanoporous materials, and catalysis.

The seminar will be a live broadcast from Louisiana State University,
and can be viewed live at the sites listed below:

LSU - Johnston Hall 338
UNO - Liberal Arts Building 234
Xavier - Qatar Pavilion Conference Room 226
Southern University - JB Moore Hall, Room 211
LATech - PML 1015, Center for Instructional Technology, at the Wyly Tower

The seminar will also be accessible via adobe connect by clicking on
following link:  https://connect.lsu.edu/la-sigma/

Please let me know if you have any questions.

Regards,

Shelley Lee
Project Coordinator
225-578-0465











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Dear All,

Dr. David A. Bruce of the Clemson University, will be giving a seminar this Wednesday February 27, 2013 at 3:30 p.m. at PML 1014, Louisiana Tech University. The title of his talk is "Catalysis: Making the Quantum Leap to Tomorrow's Fuels".

Abstract:
Most long-term energy policies include the conversion of renewable organic matter into chemicals and fuels, such as ethanol.  A promising approach for converting organics into fuels involves their conversion into syngas (a mixture of CO and H_2), followed by the selective recombination of these intermediates into specific fuel components.  A major challenge associated with the synthesis of ethanol from syngas is an inability to find a low-cost catalyst that promotes the proper combination of CO dissociation and CO insertion steps, so as to yield ethanol as the primary reaction product and inhibit the formation of methane, longer chain alkanes, and other coking reaction products. To identify promising new catalysts, quantum mechanical based simulations were used to evaluate the catalytic activity of a series of bimetallic clusters that range in size from 13 to 38 metal atoms. Density Functional Theory (DFT) simulations and Bronsted-Evans-Polanyi (BEP) relations were used to map out the full reaction mechanism from syngas to ethanol for each of these materials. Microkinetic models were built, considering the reaction steps as well as the diffusion of intermediate species between different metal surface sites. These simulations provided valuable information about the stability of specific metal combinations and more importantly, which combinations of metals are ideally suited for ethanol production.

About the speaker. 
David A. Bruce is a Professor in the Department of Chemical and Biomolecular Engineering at Clemson University.  Prof. Bruce's research interests are in the areas of catalysis, renewable fuels and chemicals, pollution abatement, and molecular modeling.  Prior experimental research efforts include the development of mesoporous oxide catalysts, heterogeneous chiral catalysts, lignin based separation and chemical conversion processes, and advanced waste treatment processes, including sonochemical and supercritical water oxidation processes.  Prof. Bruce also leads computational efforts focused on the prediction of transport properties and structure-activity relationships for catalyst materials and biodegradable polymers via quantum mechanics and parallelized molecular dynamics methods.  Prof. Bruce was named the Sigma Xi Researcher of the Year (2012, CU chapter) and received an NSF CAREER award for his work on the polymer templating of mesoporous oxide catalysts. Prof. Bruce is the holder of several material and processing patents, actively consults with numerous companies in the fuels and chemicals industry, and is on the Scientific Advisory Board of multiple start-up companies in the biofuels and renewable materials areas.

The seminar will be a live broadcast from Louisiana Tech University, and can be viewed live at the sites listed below:

LSU - Johnston Hall 338
UNO - Liberal Arts Building 234
Xavier - Qatar Pavilion Conference Room 226
Southern University - JB Moore Hall, Room 211

The seminar will also be accessible via adobe connect by clicking on following link:  https://connect.lsu.edu/la-sigma/

Please let me know if you have any questions.

Regards,

-Bety



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