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 he Supercomputing
Institute is pleased to announce the appointment of five research scholars for 1998-99.
Research scholars are research associates who work closely with Supercomputing Institute
principal investigators.
Aditya Kumar is working with Professor Prodromos Daoutidis of the Chemical
Engineering and Materials Science Department on designing and evaluating control
schemes for entire chemical plants consisting of networks of chemical reactors and
separation units with recycle streams. A systematic framework for plant-wide controller
design is being developed. This framework uses a multi-time-scale analysis and the
design of separate non-linear controllers to control characterization of slow dynamics
of a plant core and fast dynamics of individual process units. This control scheme
is being tested in real industrial plants through dynamic simulations of detailed
plant models. Aditya received his Ph.D. in Chemical Engineering from the University
of Minnesota in Minneapolis, Minnesota.
Jiabo Li, a Physical Chemistry Ph.D. from Jilin University in China, is working
with Professors Christopher Cramer and Donald Truhlar of the Chemistry Department
to create a universal solvation model for the computation of solvent effects on absorption
and emission spectra of organic molecules. The model is universal in that it is applicable
to water and all organic solvents. The model accounts for different time scales involved
in response of the solvent to a newly created excited electronic state of a solute
molecule, and it provides a fundamental framework for computer-aided design of photosensitive
dyes. This fundamental research is supported in part by a grant from Kodak, an industrual
partner. To facilitate technology transfer, a preliminary version of the model was
coded into the AMSOL software package, which is in wide use for such computations
on ground states. Since then, it has been coded into GAUSSIAN and GAMESS, and current
work is centered on the ZINDO package. If time permits, the model will be extended
to permit analysis of nonequilibrium solvation effects on chemical reaction dynamics.
Bijaya Bahadur Karki received his Ph.D. in Condensed Matter Physics from the
University of Edinburgh in Edinburgh, Scotland. He is working with Professor Renata
Wentzcovitch of the Chemical Engineering and Materials Science Department on performing
first-principles computer simulations of high-temperature behavior for structural
and elastic properties of the silicate and oxide minerals, generally considered the
major consituents of the Earth’s lower mantle. The methodology is based on variable-cell-shape
molecular dynamics within the pseudopotential and local density approximations. Performing
finite-temperature simulations requires improvement of numerical algorithms in the
existing codes. In extending previous high-pressure studies of these materials, Bijaya
is providing a firm theoretical basis for the physics and chemistry of the lower
mantle, its composition and dynamics, and possible causes of the seismic reflectors
in it.
Udo Gieseler, who received his Ph.D. in Theoretical Astrophysics from the
Max-Plank-Institut für Kernphysik in Heidelberg, Germany, is working with Professor
Thomas Jones of the Astronomy Department. Professor Jones’ group is carrying out
numerical simulations of extremely high-energy particle production in astrophysical
gas-dynamical and magnetogas-dynamical flows. Particle acceleration is a very rich
subject, both in terms of basic physics and also with regard to astrophysical applications.
It involves preferential transfer of much of the dynamical, flow energy into a small
population of ions. Not only does this lead to a distinctive, high-energy particle
population that can be observed indirectly and even directly at earth, but the acceleration
and the feedback from the cosmic rays substantially modify the flows themselves in
vital ways. Udo has been concentrating on the fundamental problem of injection of
nonthermal particles from the thermal plasma at strong shocks. This work contributes
to the development of a new class of methods that use adaptive mesh refinement and
discontinuity tracking, which should enable the modeling of these physics phenomena
at an unprecedented level of detail.
Masha Sosonkina-Driver is working with Professor Yousef Saad of the Computer
Science and Engineering Department on developing high-performance iterative techniques
for solving general sparse linear systems of equations. Masha received her Ph.D.
in Computer Science and Applications from Virginia Tech in Blacksburg, Virginia.
As parallel iterative methods are becoming commonplace in many fields of science
and engineering, robustness and scalability of standard iterative solvers are becoming
an issue. Masha is investigating and implementing a class of preconditioners that
have advantages similar to robustness and scalability multigrid techniques. These
methods are at the cross point between multigrid methods, domain decomposition, and
incomplete LU factorizations. She is also investigating methods for retrofitting
information on physical problems to compute effective incomplete LU factorizations.
Research Scholarships are awarded in response to nominations and matching funds provided
by a University of Minnesota faculty member. Persons interested in a Research Scholarship
in 1998-99 should contact a Supercomputing Institute Principal Investigator in their
field to discuss the possibility of nomination and cosponsorship. The deadline for
nominations is January 15, 1998, so it is well advised for preliminary discussions
to begin this fall.
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This information is available in alternative formats upon request by
individuals with disabilities. Please send email to
alt-format@msi.umn.edu
or call 612-624-0528.
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URL: http://www.msi.umn.edu/general/Bulletin/Vol.15-No.1/index.html
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