Reactive transport codes for subsurface environmental simulation

TLDR

The formulations and code descriptions apply to most subsurface environmental benchmark problems and provide a high‑level overview of each code’s capabilities and representative applications. The paper presents a general description of the mathematical and numerical formulations used in modern reactive transport codes for subsurface environmental simulations. The authors detail the formulations and provide concise descriptions of commonly used continuum‑based subsurface simulators, including PHREEQC, HPx, PHT3D, OpenGeoSys, HYTEC, ORCHESTRA, TOUGHREACT, eSTOMP, HYDROGEOCHEM, CrunchFlow, MIN3P, and PFLOTRAN.

Abstract

A general description of the mathematical and numerical formulations used in modern numerical reactive transport codes relevant for subsurface environmental simulations is presented. The formulations are followed by short descriptions of commonly used and available subsurface simulators that consider continuum representations of flow, transport, and reactions in porous media. These formulations are applicable to most of the subsurface environmental benchmark problems included in this special issue. The list of codes described briefly here includes PHREEQC, HPx, PHT3D, OpenGeoSys (OGS), HYTEC, ORCHESTRA, TOUGHREACT, eSTOMP, HYDROGEOCHEM, CrunchFlow, MIN3P, and PFLOTRAN. The descriptions include a high-level list of capabilities for each of the codes, along with a selective list of applications that highlight their capabilities and historical development.