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Dynamic
reaction simulations... |
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 AquaMem
Scientific
Consultants has developed computer algorithms for simulating
reactions of small molecules with one another. Our programs are
especially useful for visualizing and quantifying molecular dynamic
(MD) simulations of disinfection
byproduct (DBP) formation reactions. Reaction modeling
is
particularly useful for exploring the full range of theoretical
intermediates and products that are formed. Dynamic
reaction simulations can also be used to quantitatively explore novel
or proposed reaction pathways by dissecting a complex pathway
into its component intermediate reactions and analyzing each step in
depth (click HERE
to view
one example).
The MD
simulations also provide the ability to extract complete thermodynamic
information from the reaction. The same reaction is automatically run
hundreds or thousands of times with different starting
geometries and/or temperatures implemented at each iteration to obtain
averaged thermodynamic data
and product distributions. Key reaction variables include... |
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| Please contact us to discuss how
chemical reaction modeling and dynamic reaction simulations might
assist you in your
specific research
endeavors. |
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