Random sampling of the Green's Functions for reversible reactions with an intermediate state

  • Authors:

  • Ianik Plante;Luc Devroye;Francis A. Cucinotta

  • Affiliations:

  • Division of Space Life Sciences, Universities Space Research Association, 3600 Bay Area Boulevard, Houston, TX 77058, United States;School of Computer Science, McGill University, 3480 University Street, Montreal, Canada H3A 0E9;NASA Johnson Space Center, Bldg 37, Mail Code SK, 2101 NASA Parkway, Houston, TX 77058, United States

  • Venue:
  • Journal of Computational Physics
  • Year:
  • 2013

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Abstract

Exact random variate generators were developed to sample Green's functions used in Brownian Dynamics (BD) algorithms for the simulations of chemical systems. These algorithms, which use less than a kilobyte of memory, provide a useful alternative to the table look-up method that has been used in similar work. The cases that are studied with this approach are (1) diffusion-influenced reactions; (2) reversible diffusion-influenced reactions and (3) reactions with an intermediate state such as enzymatic catalysis. The results are validated by comparison with those obtained by the Independent Reaction Times (IRT) method. This work is part of our effort in developing models to understand the role of radiation chemistry in the radiation effects on human body and may eventually be included in event-based models of space radiation risk.