title: The importance of conceptual models in the reactive transport simulation of oxygen ingress in sparsely fractured crystalline rock.
abstract: Redox evolution in sparsely fractured crystalline rocks is a key, and largely unresolved, issue when assessing the geochemical suitability of deep geological repositories for nuclear waste. Redox zonation created by the influx of oxygenated waters has previously been simulated using reactive transport models that have incorporated a variety of processes, resulting in predictions for the depth of oxygen penetration that may vary greatly. An assessment and direct comparison of the various underlying conceptual models are therefore needed. In this work a reactive transport model that considers multiple processes in an integrated manner is used to investigate the ingress of oxygen for both single fracture and fracture zone scenarios. It is shown that the depth of dissolved oxygen migration is greatly influenced by the a priori assumptions that are made in the conceptual models. For example, the ability of oxygen to access and react with minerals in the rock matrix may be of paramount importance for single fracture conceptual models. For fracture zone systems, the abundance and reactivity of minerals within the fractures and thin matrix slabs between the fractures appear to provide key controls on O(2) attenuation. The findings point to the need for improved understanding of the coupling between the key transport-reaction feedbacks to determine which conceptual models are most suitable and to provide guidance for which parameters should be targeted in field and laboratory investigations.
authors.affiliation: Department of Civil Engineering, University of New Brunswick, P.O. Box 4400, Fredericton, NB, Canada E3B 5A3. ktm@unb.ca
authors.forename: K T B
authors.initials: KT
authors.lastname: Macquarrie
authors.forename: K U
authors.initials: KU
authors.lastname: Mayer
authors.forename: B
authors.initials: B
authors.lastname: Jin
authors.forename: S M
authors.initials: SM
authors.lastname: Spiessl
mesh_terms: D003198:Computer Simulation; D055593:Geological Phenomena; D008956:Models, Chemical; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry*
chemical_list: D010100:Oxygen