Three-dimensional simulation verifies theoretical asymptotics for reversible binding

Alexander V. Popov; Noam Agmon

doi:10.1016/S0009-2614(01)00407-9

Three-dimensional simulation verifies theoretical asymptotics for reversible binding

Alexander V. Popov, Noam Agmon^*

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

21 Scopus citations

Abstract

We succeeded in simulating the many-particle A+B↔C reaction in three-dimensions to sufficiently long-times, revealing the ultimate asymptotic approach to equilibrium. The deviation from equilibrium is a t^-3/2 power-law, with a concentration-dependent prefactor which agrees quantitatively with the theoretical prediction. The logarithmic derivative 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.

Original language	English
Pages (from-to)	151-156
Number of pages	6
Journal	Chemical Physics Letters
Volume	340
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(01)00407-9
State	Published - 25 May 2001

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AB - We succeeded in simulating the many-particle A+B↔C reaction in three-dimensions to sufficiently long-times, revealing the ultimate asymptotic approach to equilibrium. The deviation from equilibrium is a t-3/2 power-law, with a concentration-dependent prefactor which agrees quantitatively with the theoretical prediction. The logarithmic derivative 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.

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Three-dimensional simulation verifies theoretical asymptotics for reversible binding

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