Topical Presentation:    

Molecular Modeling and Rational Catalyst Design

 
Speaker:     Joseph T. Golab         
Technology Manager for Chemistry Modeling,
BP Chemicals America
Naperville, Illinois

Date: Friday, March 14, 2003
Location:   The Wellington of Arlington Heights
(Same as main meeting)
  Times:
Topical Group: 5:30-6:30 P.M.
Social Hour: 6:00- 7:00 P.M.
Dinner: 7:00 P.M.
Meeting: 8:00 P.M.

Abstract:

Modern industrial chemical activities, i.e. discovery, development, management, design, scale-up, and manufacture, depend on computational technologies.   One critical example is the development and optimization of commercial catalysts.   More and more, the information supporting this endeavor comes from fundamental computations, e.g. molecular modeling and simulation.   Modeling is useful because it complements data that cannot be obtained by experiment directly or easily.   Moreover, many companies have successful efforts to accelerate the development of new and/ or better materials using an integrated blend of molecular modeling, simulation, and experimental techniques.   This powerful scientific combination is proven capable of accurately predicting the physical, material, and performance properties of both established and new materials and processes.   This talk discusses how chemistry modeling assists in the rational design of catalysts for chemical processes.   Key points will be highlighted using examples from the chemical industry.   Finally, the promise of chemistry modeling as a technical business tool is addressed.

Biography:

Joe Golab is the Technology Manager for Chemistry Modeling at BP Chemicals America, Naperville.   Part of the Technology and Engineering Group, his primary responsibility is to perform client sponsored research projects.   In addition, he directs the overall work effort of the molecular modeling technology which includes strategic planning, client contacting and budgeting, facilitating supplier relationships, intra-corporate coordination, and resource supervision.

Joe is a member of several BP networks including Modeling & Simulation, Catalyst Skills, UNIX, and High Performance Computing.  He has served on several of the US Government's Vision 2020 panels, most recently the National Science Foundation Nanotechnology Roadmap team.   He is a part-time instructor in the Department of Biological, Chemical, and Physical Sciences within the Armour College of Engineering and Science at the Illinois Institute of Technology.

Before coming to Amoco in 1991, Joe was a Research Scientist and Leader of the Computational Chemistry Group at the National Center for Supercomputer Applications located on the campus of the University of Illinois in Urbana.   He studied the theoretical aspects of surface Raman and Hyper-Raman spectroscopy and quantum chemical reaction dynamics, as a postdoctoral associate of Professor George C. Schatz at Northwestern University in Evanston, Illinois.   Joe's dissertation work, completed at Texas A&M University under the direction of Professor Danny L. Yeager, focused on bound state theoretical quantum chemistry.  He received a Baccalaureate degree, Honors, Cum Laude in Chemistry from Loyola University of Chicago.

Joe's interests lie on the technical side specifically in applying and developing accurate, quantitative, computational chemistry techniques and methods for problems of industrial interest, especially thermochemistry and kinetics.   He is a contributing author on over 26 refereed journal articles, several book chapters, and one book and has spoken on industrial applications of molecular modeling worldwide.





Updated 2/23/03