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Brownian dynamics simulations of reversible reactions in one dimension Arieh L. Edelstein and Noam Agmon
 

Summary: Brownian dynamics simulations of reversible reactions in one dimension
Arieh L. Edelstein and Noam Agmon
Department of Physical Chemistry and the Fritz Haber Research Center, The Hebrew University,
Jerusalem 91904, Israel
(Received 4 May 1993; accepted 22 June 1993)
A Brownian dynamics algorithm is developed for simulating many-body effects in one
dimensional competitive reversible binding of otherwise noninteracting particles. It allows time
steps hundreds of times larger than in conventional lattice random walks and enables us to
simulate systems which are sufficiently large to approach the thermodynamic limit. The
asymptotic long-time behavior is compared with mean-field predictions.
1. INTRODUCTION
In recent years there has been growing interest in the
many-body aspects of reversible bimolecular reactions in
solution. This includes theoretical work,`-12 computer sim-
ulations,`376'14and experimental investigations of excimer
formation3~4~`5-19 and excited-state proton-transfer to
solvent. 20*21 The simplified pseudounimolecular case of a
static, reversible, single-particle binding site with many dif-
fusing particles has been termed "competitive reversible
binding."t3

  

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

 

Collections: Chemistry