Cluster Enables Fundamental Studies in Industrial Catalysis
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 Calgarys Dr
Tom Ziegler in collaboration with Drs. Serguei Patchkoviskii,
Artur Michalak and Jochen Autschbach.
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.
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.
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
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 2000 that have made use of the DEC Alpha Cluster
Patchkowskii and T. Ziegler. Prediction of ESR g
Tensors in Simple d1 Metal PorphyrinsWith
Density Functional Theory, J.Am.Chem.Soc.,122,3506-3516,
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.
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,
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.