mathematical modelling and simulation for transportation of chemicals in the water body

I. Problem statement- Prediction model for dispersion / transmission of hazardous chemicals in the water body is to be done through development of mathematical model and simulation considering turbulent flow. The simulation model should be 3D with colourful mixing and flow of the hazardous chemical in the water body. Other parameters like concentration, flow rate, rate of mixing of the chemical in the water, temperature, wind speed, roughness, topography, geometry and dead zones that longitudinally stretch the mixer slick etc can be considered for development of the model.
II Objective: To develop mathematical model and simulate hazardous chemical (properties mentioned below) dispersion/transmission in the water body considering turbulent flow with the time scale using Matlab and Fluent (Ansys). Matlab to be used for analytical solution for validation

III. Methodology:
1. Consider a shape for boundary layer conditions and create mesh
2. Consider a standard mathematical model (3D) for dispersion of the chemicals in the water and add other required parameters by considering chemical properties of sarin gas (specifically) and develop governing equations.
3. Consider boundary conditions and initial conditions
4. Solve the equation with the help of FDM/FVM and numerical methods like Range Kutta, or any other suitable numerical method can be used for solving the equations for the good no of iterations.
5. Simulation of the final equations considering the changing of the parameters like viscosity, weight of chemicals, chemical reaction, flow rate, mixing of chemicals and other hydraulic conditions by using the simulation software
6. The results obtained through Matlab and Fluent should show good agreement with each other
IV. Deliverables:

1. Deliverables should be in the form of mathematical model its solutions and simulation results (both Matlab and Fluent), graphs generated and animation of simulation.
2. The executable / implementation files to be handed over to me.
3. A presentation to be made showing the development of mathematical model and its simulation with different varying parameters results along with graphs
4. The developer should make a video explaining how the work was carried out with commentary
Note: Any inputs required apart from above may be taken from me.


Chemical formula
C4H10FO2P
Molar mass
140.094 g•mol−1
Appearance Clear colourless liquid, brownish if impure
Odor
Odourless in pure form. Impure sarin can smell like mustard or burned rubber.
Density
1.0887 g/cm3 (25 °C)
1.102 g/cm3 (20 °C)
Melting point
−56 °C (−69 °F; 217 K)
Boiling point
158 °C (316 °F; 431 K)
Solubility in water
Miscible
log P
0.30