ALCF Science 1 - Argonne National Laboratory

argonne leadership computing facility
Chemistry
Accurate Numerical Simulations of Chemical Phenomena Involved
in Energy Production and Storage with MADNESS and MPQC
Researchers propose to focus on the problems of catalysis and
heavy element chemistry for fuel reprocessing—both of which
are of immediate interest to the Department of Energy (DOE), are
representative of a very broad class of problems in chemistry, and
demand the enormous computational resources anticipated from the
next generation of leadership computing facilities. Also common to
both is the need for accurate electronic structure calculations of heavy
elements in complex environments.
Early Science Program
Allocation:
7.5 Million Hours
EARLY SCIENCE PROGRAM
Catalysis: A catalyst greatly improves the efficiency of a desired
chemical reaction, and catalytic processes are directly involved in the
synthesis of 20% of all industrial products. Within the DOE mission,
catalysts feature prominently in cleaner and more efficient energy
production, exemplified by the fuel cell and storage technologies. To
date, catalysts have been designed largely using trial and error, e.g.,
synthesizing and testing a potential new catalyst to determine if the
reaction is more efficient. This process is both expensive and timeconsuming
and rarely leads to novel catalysts. Computational modeling
and simulation can improve this process, supporting experiment
by improved analysis and interpretation of data, and ultimately,
in partnership with experiment, enabling the design of catalysts
from first principles. Researchers will focus, in collaboration with
experimentalists at ORNL, on chemical processes on imperfect metaloxide
surfaces.
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Heavy element chemistry for fuel reprocessing: In collaboration
with experimentalists and theorists, researchers will focus on two
aspects of heavy element chemistry for fuel reprocessing: molecular
interfacial partitioning and ligand design. Critical to both are rapid, yet
quantitative, models for the interaction of heavy elements with novel
organic ligands, and the interaction of both with a multispecies solvent.
Speed is essential for combinatorial design due to the evaluation of a
huge number of candidates, and also to enable ab initio dynamics for
the inclusion of finite temperature and entropy.
Contact Robert Harrison
Oak Ridge National Laboratory | harrisonrj@ornl.gov