[LA-SiGMA] Reminder - Dr. David Bruce's Seminar, Wednesday February 27, 3:30 p.m.

[sjlee at cct.lsu.edu]

Dear All,

As a reminder, Dr. David A. Bruce of the Clemson University, will be  
giving a seminar today 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,

Shelley





-------------- next part --------------
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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