Header menu link for other important links
X
Multicomponent reaction modelling using a stochastic algorithm
Published in
2009
Volume: 12
   
Issue: 2
Pages: 51 - 61
Abstract
The numerical simulation of multicomponent reactive transport has become a dynamic field of subsurface hydrology. Efficient simulation models are necessary which are capable of representing a multitude of parameters influencing geochemical reactions. The mathematical structure of reactive transport problems in porous media is determined by the decision in the chemical model part whether reactions are kinetically controlled or whether a local equilibrium assumption is made between various species involved in the geochemical reactions. The assumptions made in deterministic models are not hold true for reactions involving chemical species of low concentration. Here the emergent phenomenon evolving out of the random fluctuations of the species is difficult to be captured. The stochastic behaviour of the physicochemical processes can be modelled at mesoscopic level by application of stochastic algorithms. The proposed model was verified by comparing the results of Gillespie's algorithms with a deterministic solution for PCE and BTEX degradation reactions. © 2007 Springer-Verlag.
About the journal
JournalComputing and Visualization in Science
ISSN14329360
Open AccessNo
Concepts (26)
  •  related image
    Porous materials
  •  related image
    Random processes
  •  related image
    Water
  •  related image
    CHEMICAL MODELS
  •  related image
    Chemical species
  •  related image
    DEGRADATION REACTIONS
  •  related image
    DETERMINISTIC MODELS
  •  related image
    DYNAMIC FIELDS
  •  related image
    EFFICIENT SIMULATIONS
  •  related image
    EMERGENT PHENOMENON
  •  related image
    GEOCHEMICAL REACTIONS
  •  related image
    LOCAL EQUILIBRIUM ASSUMPTIONS
  •  related image
    Low concentrations
  •  related image
    MATHEMATICAL STRUCTURES
  •  related image
    Mesoscopic levels
  •  related image
    MULTI COMPONENTS
  •  related image
    MULTI-COMPONENT REACTIONS
  •  related image
    Numerical simulations
  •  related image
    PHYSICO-CHEMICAL PROCESS
  •  related image
    POROUS MEDIAS
  •  related image
    RANDOM FLUCTUATIONS
  •  related image
    REACTIVE TRANSPORT PROBLEMS
  •  related image
    REACTIVE TRANSPORTS
  •  related image
    STOCHASTIC ALGORITHMS
  •  related image
    SUB-SURFACE HYDROLOGIES
  •  related image
    Mathematical models