CHEPROO: A Fortran 90 object-oriented module to solve chemical processes in Earth Science models

• Authors: S. A. Bea;J. Carrera;C. Ayora;F. Batlle;M. W. Saaltink
• Venue: Computers & Geosciences
• Year: 2009

Accurate prediction of contaminant migration in surface and ground water bodies, including interaction with aquifer and hyporheic zone materials requires reactive transport modeling. The increasing complexity and the procedure-oriented type of programming often used in reactive transport hinder codes reuse and transportability. We present a Fortran 90 module using object-oriented concepts that simulates complex hydrobiogeochemical processes (CHEPROO, CHEmical PRocesses Object-Oriented). CHEPROO consists of a general structure with two classes. The Nodal Chemistry class accounts for the description of local chemistry and geochemical state variables. As such, it provides many functions related to basic operations (evaporation, mixing, etc.) and can easily grow on this direction (extreme dry conditions, biochemical state variables, etc.). The Chemical System class includes kinetic and thermodynamic models that describe reactions between and within phases. As such, it can grow in the direction of increasingly complex chemical systems (solid solutions, microorganisms as individual phases, etc.), without loss in the handling of simple problems. These two classes are overlaid by CHEPROO, a general structure designed for interaction with other codes. CHEPROO can be used as a geochemical tool for the modeling of complex processes such as biodegradation or evaporation at high salinities. However, many functions CHEPROO are devoted to coupling a broad range of chemical processes to other phenomena (flow, transport, mechanical). We have shown that reactive transport (based on either DSA or SIA approaches) could be easily implemented into existing conservative transport code with a minimal number of changes.