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Title: On the Green's function of the partially diffusion-controlled reversible ABCD reaction for radiation chemistry codes

Several computer codes simulating chemical reactions in particles systems are based on the Green's functions of the diffusion equation (GFDE). Indeed, many types of chemical systems have been simulated using the exact GFDE, which has also become the gold standard for validating other theoretical models. In this work, a simulation algorithm is presented to sample the interparticle distance for partially diffusion-controlled reversible ABCD reaction. This algorithm is considered exact for 2-particles systems, is faster than conventional look-up tables and uses only a few kilobytes of memory. The simulation results obtained with this method are compared with those obtained with the independent reaction times (IRT) method. This work is part of our effort in developing models to understand the role of chemical reactions in the radiation effects on cells and tissues and may eventually be included in event-based models of space radiation risks. However, as many reactions are of this type in biological systems, this algorithm might play a pivotal role in future simulation programs not only in radiation chemistry, but also in the simulation of biochemical networks in time and space as well.
Authors:
 [1] ;  [2]
  1. Wyle Science, Technology & Engineering, 1290 Hercules, Houston, TX 77058 (United States)
  2. School of Computer Science, McGill University, 3480 University Street, Montreal H3A 0E9 (Canada)
Publication Date:
OSTI Identifier:
22465655
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 297; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 97 MATHEMATICAL METHODS AND COMPUTING; ALGORITHMS; ANIMAL TISSUES; BIOLOGICAL RADIATION EFFECTS; CHEMICAL REACTIONS; COMPUTER CODES; DIFFUSION EQUATIONS; GREEN FUNCTION; MONTE CARLO METHOD; RADIATION CHEMISTRY