title: The intrinsic rate constants in diffusion-influenced reactions.
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.
authors.affiliation: FOM Institute AMOLF, Science Park 104, 1098 XE Amsterdam, The Netherlands. tenwolde@amolf.nl and van't Hoff Institute for Molecular Sciences, University of Amsterdam, PO Box 94157, 1090 GD Amsterdam, The Netherlands. p.g.bolhuis@uva.nl.
authors.forename: Adithya
authors.initials: A
authors.lastname: Vijaykumar
authors.affiliation: van't Hoff Institute for Molecular Sciences, University of Amsterdam, PO Box 94157, 1090 GD Amsterdam, The Netherlands. p.g.bolhuis@uva.nl.
authors.forename: Peter G
authors.initials: PG
authors.lastname: Bolhuis
authors.affiliation: FOM Institute AMOLF, Science Park 104, 1098 XE Amsterdam, The Netherlands. tenwolde@amolf.nl.
authors.forename: Pieter Rein
authors.initials: PR
authors.lastname: Ten Wolde