Dynamics theory and experiment

1
Dynamics theory and experiment
1.  Atomic motion and energy flow in the reacting
molecules. 2.  Atomic motion and energy flow in
the reacting surface/substrate. 3.  Electron
motion and energy transitions.
2
Dynamics catalysis

• 1. Homogeneous catalysis
• Biocatalysis
• Heterogeneous catalysis

In terms of the motion of atoms and electrons,
all three areas of catalysis have similar
dynamical issues.
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Dynamics Atomic motion and energy flow in the
reacting molecules
.
Heterogeneous available base molecular beam
and laser-based experiments coupled with computer
simulations -- small molecules interacting with
ordered surfaces, e.g., H2 and CH4 on single
crystal metals. Opportunities -- more complex
surfaces, particularly surfaces with nanometer
scale structures such as small metal or metal
oxide particles on an oxide support.
4
DynamicsAtomic motion and energy flow in the
reacting surface.
Not widely studied but often invoked as
important. Opportunity for Scanning probe
microscopy and spectroscopy Femtochemistry
Real-time imaging of reactions
.
5
Dynamics Electron motion and energy transitions.
An emerging opportunity Spatially and
temporally resolved photon and electron
microscopy and spectroscopy. Core issue Can
nanostructured catalysts be synthesized to
control excitation cross sections and enhance
excitation lifetimes?
.
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Dynamics Atomic motion and energy flow in the
reacting molecules
.
Biocatalysis available base ensemble average
spectroscopy and kinetics. Opportunities
single molecule spectroscopy and kinetics of
enzyme activity will reveal detailed
conformational motions.
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Dynamics provides the molecular level basis for
determining kinetic parameters
Reaction rate constants Diffusion coefficients
Nanostructured catalysts are inherently
heterogeneous and will require kinetic
descriptions beyond mean-field Evolution of
spatio-temporal patterns in reacting systems