Alpha Cluster Enables Fundamental Studies in Industrial Catalysis

The Industrial Catalysis project is aimed at the development of new computational methods in chemical modeling based on the Density Functional Theory (DFT) methodology. The project is led by University of Calgary’s Dr Tom Ziegler in collaboration with Drs. Serguei Patchkoviskii, Artur Michalak and Jochen Autschbach.

This project involves the development of two technologies, computational molecular modeling and commercial olefin polymerization, both likely to have a significant impact in their respective fields. Computational molecular modeling is becoming an invaluable tool for chemists of all disciplines and is expected to change the way chemistry is done.  Commercial olefin polymerization is also expected to be revolutionary. Both of these technologies are complex and require a great deal of memory and computational capabilities.

The MACI Alpha Cluster installation has allowed for this project to take place, and the computational infrastructure has enabled the study of chemical processes and catalytic reactions to be particularly more tractable.  In doing so, the opportunity to implement better algorithms for tracing reaction profiles and optimizing molecular structures are made possible. The MACI infrastructure also supplies the capabilities to; search for more accurate DFT methods, enable the development of principal methods surrounding organometallic spectroscopy interpretations, simulate solvation, explore principle molecular dynamics methods and include steric bulk and solvent effects into combined DFT and molecular mechanics calculations as well as quantum mechanical and molecular mechanics approaches.  All of these developments surrounding industrial catalysis would not be possible without the support of MACI technology.

MACI plays an integral part in pushing the frontiers of computational chemistry and industrial catalysis. The present project represents front line research in catalytic science and computational chemistry and its successful completion will considerably enhance the

training of students and researchers in the emerging field of computational methods in chemical modeling and the training of students and researchers in the promising field of computational chemistry. Dr Tom Ziegler has already presented several talks at international conferences regarding this project and companies like Mitsui Toatsu, BASF, Elf, Borealis, Union Carbide and Eastman have taken a keen interest in seeing this top end research progress. Much of the catalyst design is carried out in close collaboration with Nova Chemicals situated in Calgary.

Publications in 2000 that have made use of the DEC Alpha Cluster

S. Patchkowskii and T. Ziegler.  Prediction of ESR g Tensors in Simple d1 Metal PorphyrinsWith Density Functional Theory,  J.Am.Chem.Soc.,122,3506-3516, 2000.

M.S.W. Chan, L. Deng and T. Ziegler. Density Functional Study of Neutral Salicylaldiminato Nickel(II) Complexes as Olefin Polymerization Catalysts, Organometallics 2000, 19,2741-2750, 2000.

R. Schmid and T. Ziegler. Polymerization Catalysts with dn Electrons (n = 1-4): A Theoretical Study, Organometallics  2000, 19,2756-2765, 2000.

C. Widauer, H. Grützmacher and T. Ziegler. Comparative Density Functional Study of Associative and Dissociative mechanisms in Rohdium(I)-Catalyzed Olefin Hydroboration Reactions, Organometallics 2000, 19, 2097-2107, 2000.

J. Khandogin and T. Ziegler. A Simple Relativistic Correction to the Nuclear Spin-Spin Coupling Constant,  J.Phys.Chem. A 2000,104, 113-120, 2000.

K.Vanka, M.S.W. Chan, C. Pye and T. Ziegler A Density Functional Study of Ion-Pair Formation and Dissociation in the Reaction between Boron- and Aluminum-Based lewis Acids with (1,2-Me2Co)2ZrMe2, Organometallics 2000, 19, 1841-1849, 2000.

A. Michalak and T. Ziegler. DFT-Studies on Substituent Effects in Paladium-Catalyzed Olefin Polymerization, Organometallics 2000, 19, 1850-1858, 2000.