Coupled modeling of non-isothermal multiphase flow, solutetransport and reactive chemistry in porous and fractured media: 1. ModelDevelopment and Validation

Abstract

Coupled modeling of subsurface multiphase fluid and heat flow, solute transport and chemical reactions can be used for the assessment of acid mine drainage remediation, mineral deposition, waste disposal sites, hydrothermal convection, contaminant transport, and groundwater quality. Here they present a numerical simulation model, TOUGHREACT, which considers non-isothermal multi-component chemical transport in both liquid and gas phases. A wide range of subsurface thermo-physical-chemical processes is considered. The model can be applied to one-, two- or three-dimensional porous and fractured media with physical and chemical heterogeneity. The model can accommodate any number of chemical species present in liquid, gas and solid phases. A variety of equilibrium chemical reactions is considered, such as aqueous complexation, gas dissolution/exsolution, cation exchange, and surface complexation. Mineral dissolution/precipitation can proceed either subject to local equilibrium or kinetic conditions. The coupled model employs a sequential iteration approach with reasonable computing efficiency. The development of the governing equations and numerical approach is presented along with the discussion of the model implementation and capabilities. The model is verified for a wide range of subsurface physical and chemical processes. The model is well suited for flow and reactive transport in variably saturated porous and fractured media. In the second of this two-part paper, three applications covering a variety of problems are presented to illustrate the capabilities of the model.