Reactive transport benchmarks for subsurface environmental simulation
Over the last 20 years, we have seen firsthand the evolution of multicomponent reactive transport modeling and the expanding range and increasing complexity of subsurface applications it is being used to address. There is a growing reliance on reactive transport modeling (RTM) to address some of the most compelling issues facing our planet: climate change, nuclear waste management, contaminant remediation, and pollution prevention. While these issues are motivating the development of new and improved capabilities for subsurface environmental modeling using RTM (e.g., biogeochemistry from cell-scale physiology to continental-scale terrestrial ecosystems, nonisothermal multiphase conditions, coupled geomechanics), there remain longstanding challenges in characterizing the natural variability of hydrological, biological, and geochemical properties in subsurface environments and limited success in transferring models between sites and across scales. An equally important trend over the last 20 years is the evolution of modeling from a service sought out after data has been collected to a multifaceted research approach that provides (1) an organizing principle for characterization and monitoring activities; (2) a systematic framework for identifying knowledge gaps, developing and integrating new knowledge; and (3) a mechanistic understanding that represents the collective wisdom of the participating scientists and engineers. There are now large multidisciplinary projects where the research approach is model-driven, and the principal product is a holistic predictive simulation capability that can be used as a test bed for alternative conceptualizations of processes, properties, and conditions. Much of the future growth and expanded role for RTM will depend on its continued ability to exploit technological advancements in the earth and environmental sciences. Advances in measurement technology, particularly in molecular biology (genomics), isotope fractionation, and high-resolution X-ray spectroscopy, have created new lines of research that can be used to inform the conceptualization of reactions and rate laws and validate mechanistic models. For example, spectroscopy has identified the oxidation states of key components and elemental distributions at increasingly smaller scales and lower concentrations; molecular biology has progressed from identifying the presence of microbes to characterization of which microbial communities are active and what they are doing (i.e., microbial function), which has led in turn to the identification of active processes under conditions beyond what analytical chemistry can discern; isotope ratios in pore water and solid phases that can be used to distinguish between biotic from abiotic processes, sorption from precipitation, and origin and age of groundwater. The other noteworthy development that is expanding the role of RTM in subsurface environmental modeling is he advance in computational technology that is enabling the simulation of more coupled processes with increasing mechanistic detail. In some cases, this involves the inclusion of more reactive species and/or microbial populations in the simulations; in other cases, the impact is through the ability to achieve high resolution of property distributions over longer simulated times. To achieve these ambitious objectives for subsurface reactive transport simulation, the subsurface science and engineering community is being driven to provide accurate assessments of engineering performance and risk for important issues with far-reaching consequences. As a result, the complexity and detail of subsurface processes, properties, and conditions that can be simulated have significantly expanded. This expansion was enabled, in part, by advances in measurement technology, computing technology, and numerical techniques.