Development of a highly resolved 3-D computational model for applications in water quality and ecosystems

This dissertation presents the development and application of a computational model called BioChemFOAM developed using the computation fluid dynamic software OpenFOAM (Open source Field Operation And Manipulation). BioChemFOAM is a three dimensional incompressible unsteady-flow model that is coupled with a waterquality model via the Reynolds Average Navier-Stokes (RANS) equations. BioChemFOAM was developed to model nutrient dynamics in inland riverine aquatic ecosystems. BioChemFOAM solves the RANS equations for the hydrodynamics with an available library in OpenFOAM and implements a new library to include coupled systems of species transport equations with reactions. Simulation of the flow and multicomponent reactive transport are studied in detail for fundamental numerical experiments as well as for a real application in a backwater area of the Mississippi River. BioChemFOAM is a robust model that enables the flexible parameterization of processes for the nitrogen cycle. The processes studied include the following main components: algae, organic carbon, phosphorus, nitrogen, and dissolved oxygen. In particular, the research presented has three phases. The first phase involves the identification of the common processes that influence the nitrogen removal. The second phase covers the development and validation of the model that uses common parameterization to simulate the main features of an aquatic ecosystem. The main processes considered in the model and implemented in BioChemFOAM are: fully resolved hydraulic parameters (velocity and pressure), temperature variation, light’s influence on the ecosystem, nutrients dynamics, algae growth and death, advection and diffusion of species, and isotropic turbulence (using a two-equation k-epsilon model). The final phase covers the application and analysis of the model and is divided in two sub stages: 1) a qualitative comparison of the main processes involved in the model (validation with the exact solution of different