Alquimia: Exposing mature biogeochemistry capabilities for easier benchmarking and development of next-generation subsurface codes

Abstract:

The complexity of subsurface models is increasing in order to address pressing scientific questions in hydrology and climate science. In particular, models that attempt to explore the coupling between microbial metabolic activity and hydrology at larger scales need an accurate representation of their underlying biogeochemical systems. These systems tend to be very complicated, and they result in large nonlinear systems that have to be coupled with flow and transport algorithms in reactive transport codes. The complexity inherent in implementing a robust treatment of biogeochemistry is a significant obstacle in the development of new codes. Alquimia is an open-source software library intended to help developers of these codes overcome this obstacle by exposing tried-and-true biogeochemical capabilities in existing software. It provides an interface through which a reactive transport code can access and evolve a chemical system, using one of several supported geochemical “engines." We will describe Alquimia’s current capabilities, and how they can be used for benchmarking reactive transport codes. We will also discuss upcoming features that will facilitate the coupling of biogeochemistry to other processes in new codes.