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Abstract algebra can simplify reaction dynamics. I am attemping to break down
elementary steps into state-to-state reaction rates to see how they're
are related to the potential energy surface(seen on the left) that controls the reaction.
The challenge is found in the simultaneous reaction rate dependence on the
reactant(initial) and product(final) states. Many reactions take place
under nonequilibrium conditions, so that if the reaction rate depends on the
initial state of the reactant, the rate constant might be different from that for
reactants in Boltzmann equilibrium. My research begins by considering two colliding species having relative
translational coordinates. These will be parametrized in time, like dragging your mouse along
the red curve on the left and watching the coordinates change here: |
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The red curve represents the collision dynamics of two molecules. The interesting dynamics appear when molecules exchange internal quanta upon
interaction, inelastic collision or reactive collision. Perhaps by understanding the dynamics we can direct the reaction to produce
either desired, unconventional products or products with a particular final
state distribution. If a reaction selectively produces a non equilibrium
distribution of products, we might be able to use that distribution in some
practical way, for example, to convert chemical energy to another form.
Check current tasks. Most of the heavier computation is on the sister sites, see
steadyserverpages.com and
thesteadystate.net.
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Tim Wendler timoth500@yahoo.com
Manuel Berrondo Jean-Francois Van Huele
J. Ward Moody Scott Bergesen Gus Hart
