Abstract
Abstract. As modern reactive transport simulators evolve to accommodate the demands of a user community, researchers need a platform for prototyping new biogeochemical processes, many of which are niche and specific to laboratory or field experiments. The PFLOTRAN Reaction Sandbox leverages modern, object-oriented Fortran in an attempt to provide such an environment within an existing reactive transport simulator. This work describes the PFLOTRAN Reaction Sandbox concept and implementation through several illustrative examples. Reaction Sandbox Biodegradation Hill customizes the existing microbially mediated biodegradation reaction formulation within PFLOTRAN to better match empirical data. Reaction Sandbox Simple provides an isolated environment for testing numerous preconfigured kinetic rate expressions and developing user intuition. Reaction Sandbox Example serves as a template for creating new sandboxes within PFLOTRAN.
Highlights
Modern reactive transport simulators incorporate sophisticated networks of reactions to simulate complex biogeochemical processes within the Earth’s subsurface environment in support of scientific research in climate change, fate and transport of contaminants, and water resources management (Steefel et al, 2005)
Many reactions are somewhat common among reactive transport codes, while others are niche, prototypical or problem dependent
Depending on the reaction timescales, surface complexation may be simulated assuming local equilibrium or driven by a kinetic rate expression, and kinetic approaches may include single and multi-rate models, the latter utilizing a distribution of rate constants associated with size fractions of sediment material (Liu et al, 2008)
Summary
Modern reactive transport simulators incorporate sophisticated networks of reactions to simulate complex biogeochemical processes within the Earth’s subsurface environment in support of scientific research in climate change, fate and transport of contaminants, and water resources management (Steefel et al, 2005). As these simulators mature and evolve over time, they can accumulate a large number of chemical reactions with a wide range of implementations. Hammond: PFLOTRAN Reaction Sandbox domain scientists with less interest in or limited understanding of numerical methods, programming paradigms, code abstractions and data layout Their focus is more on improving predictive accuracy through the refinement of reaction conceptual models, not code development.
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