Verification of TRANSPORT Simulation Environment coupling with PHREEQC for reactive transport modelling

Abstract

Abstract. Many types of geologic subsurface utilisation are associated with fluid and heat flow as well as simultaneously occurring chemical reactions. For that reason, reactive transport models are required to understand and reproduce the governing processes. In this regard, reactive transport codes must be highly flexible to cover a wide range of applications, while being applicable by users without extensive programming skills at the same time. In this context, we present an extension of the Open Source and Open Access TRANSPORT Simulation Environment, which has been coupled with the geochemical reaction module PHREEQC, and thus provides multiple new features that make it applicable to complex reactive transport problems in various geoscientific fields. Code readability is ensured by the applied high-level programming language Python which is relatively easy to learn compared to low-level programming languages such as C, C++ and FORTRAN. Thus, also users with limited software development knowledge can benefit from the presented simulation environment due to the low entry-level programming skill requirements. In the present study, common geochemical benchmarks are used to verify the numerical code implementation. Currently, the coupled simulator can be used to investigate 3D single-phase fluid and heat flow as well as multicomponent solute transport in porous media. In addition to that, a wide range of equilibrium and nonequilibrium reactions can be considered. Chemical feedback on fluid flow is provided by adapting porosity and permeability of the porous media as well as fluid properties. Thereby, users are in full control of the underlying functions in terms of fluid and rock equations of state, coupled geochemical modules used for reactive transport, dynamic boundary conditions and mass balance calculations. Both, the solution of the system of partial differential equations and the PHREEQC module, can be easily parallelised to increase computational efficiency. The benchmarks used in the present study include density-driven flow as well as advective, diffusive and dispersive reactive transport of solutes. Furthermore, porosity and permeability changes caused by kinetically controlled dissolution-precipitation reactions are considered to verify the main features of our reactive transport code. In future, the code implementation can be used to quantify processes encountered in different types of subsurface utilisation, such as water resource management as well as geothermal energy production, as well as geological energy, CO2 and nuclear waste storage.