TITLE

The influence of interactions between reagents on the excess in the rate of quenching reaction: Molecular dynamics study

AUTHOR(S)
Litniewski, Marek
PUB. DATE
July 2007
SOURCE
Journal of Chemical Physics;7/21/2007, Vol. 127 Issue 3, p034505
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The influence of the interactions between reagents on the excess in the rate coefficient, Δk, for the instantaneous reaction A+B→C+B have been investigated by performing large scale molecular dynamics simulations for simple soft spheres. The simulation method has enabled us to determine the contributions to Δk coming from A-B as well as B-B interactions. The simulations have shown that positive values of Δk that appear both for the liquid and for the Brownian system [M. Litniewski, J. Chem. Phys. 123, 124506 (2005); 124, 114501 (2006)] result from B-B interactions. If B-B interactions were absent, Δk was always negative. The influence of B-B interactions was about three times higher for the Brownian system than for the liquid. A qualitative explanation for the effect has been proposed basing on a simple model and analyzing the influence of B-B interactions on fluctuations in concentrations of reagents. The influence of A-B interactions was completely negligible except for the liquid at short times, for which the cancellation of A-B interaction noticeably decreased Δk.
ACCESSION #
25906333

 

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