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.

Additional Metadata
Publisher RSC
Persistent URL dx.doi.org/10.1039/C6FD00104A
Journal Faraday Discuss.
Citation
Vijaykumar, A, Bolhuis, P.G, & ten Wolde, P.R. (2016). The intrinsic rate constants in diffusion-influenced reactions. Faraday Discuss., 195, 421–441. doi:10.1039/C6FD00104A