A knowledge‐based reactive transport approach for the simulation of biogeochemical dynamics in Earth systems

Abstract

A Knowledge‐Based Reactive Transport Model (KB‐RTM) for simulation of coupled transport and biogeochemical transformations in surface and subsurface flow environments is presented (http://www.geo.uu.nl/∼kbrtm). The scalable Web‐distributed Knowledge Base (KB), which combines Information Technology (IT), an automatic code generator, and database management, facilitates the automated construction of complex reaction networks from comprehensive information stored at the level of biogeochemical processes. The reaction‐centric approach of the KB‐RTM system offers full flexibility in the choice of model components and biogeochemical reactions. The procedure coupling the reaction networks to a generalized transport module into RTMs is also presented. The workings of our KB‐RTM simulation environment are illustrated by means of two examples of redox and acid‐base chemistry in a typical shelf sediment and an aquifer contaminated by landfill plumes.