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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 1
BKCSDE 21(1)
January 20, 2000 

 
Title
Verification of Kinetic Theoretical Prediction of Diffusion-influenced Reversible Reaction by Molecular Dynamics Simulation
Author
Mino Yang, Kook Joe Shin
Keywords
Abstract
A diffusion-influenced pseudo-first order reversible reaction A + B ⇔C + B is investigated by the molecular dynamics (MD) simulation method. Theoretical finding that the temporal evolution of reactants [conditional probabilities] in the reversible system can be expressed by the irreversible survival probability with an effective rate parameter is confirmed even in the presence of solvent particles. We carry out molecular dynamics simu-lations for both theirreversible and the reversible cases to evaluate the survival and the conditional probabilities for each cases. When the resultant irreversible survival probability is inserted into the proposed relation, the conditional probabilities given by the simulation are exactly reproduced.
Page
93 - 96
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