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Three-dimensional simulation veries theoretical asymptotics for reversible binding

Summary: Three-dimensional simulation veri®es theoretical asymptotics
for reversible binding
Alexander V. Popov 1
, Noam Agmon *
Department of Physical Chemistry, The Fritz Haber Research Center, Insitute of Chemistry, The Hebrew University,
Jerusalem 91904, Israel
Received 6 February 2001
We succeeded in simulating the many-particle A B 6 C reaction in three-dimensions to suciently long-times,
revealing the ultimate asymptotic approach to equilibrium. The deviation from equilibrium is a tÀ3=2
power-law, with a
concentration-dependent prefactor which agrees quantitatively with the theoretical prediction. The logarithmic deriv-
ative of the deviation from equilibrium undergoes through a maximum and minimum before converging to 3/2. We
conjecture that this behavior could signal the onset and termination of the local concentration relaxation. Ó 2001
Elsevier Science B.V. All rights reserved.
1. Introduction
The simplest reversible chemical reaction
A B ¢


Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem


Collections: Chemistry