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Volume 195, 2016
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The intrinsic rate constants in diffusion-influenced reactions

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Abstract

Intrinsic rate constants play a dominant role in the theory of diffusion-influenced reactions, but usually as abstract quantities that are implicitly assumed to be known. However, recently it has become clear that modeling complex processes requires explicit knowledge of these intrinsic rates. In this paper we provide microscopic expressions for the intrinsic rate constants for association and dissociation processes of isotropically interacting particles and illustrate how these rates can be computed efficiently using rare event simulations techniques. In addition, we address the role of the orientational dynamics, for particles interacting via anisotropic potentials.

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Publication details

The article was received on 30 Apr 2016, accepted on 30 Jun 2016 and first published on 01 Jul 2016


Article type: Paper
DOI: 10.1039/C6FD00104A
Citation: Faraday Discuss., 2016,195, 421-441
  • Open access: Creative Commons BY-NC license
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    The intrinsic rate constants in diffusion-influenced reactions

    A. Vijaykumar, P. G. Bolhuis and P. R. ten Wolde, Faraday Discuss., 2016, 195, 421
    DOI: 10.1039/C6FD00104A

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