Aims: To provide students with an ability to formulate mathematical models of dynamic systems typical of chemical processing as systems of differential equation and to solve these models numerically.
Learning Outcomes: After successfully completing this unit the student should be able to choose numerical methods suitable for the solution of non-linear second order elliptic and parabolic partial differential equations with given initial and boundary values and systems of non-linear first order ordinary differential equations with suitable initial conditions; be able to formulate mathematical models, which describe dynamic chemical processes in the time domain and assign boundary and initial conditions; be able to solve the problems formulated using MATLAB.
Skills: Mathematical modelling. Numeracy. Problem solving. Taught/facilitated and assessed.
Content: Mathematics of p.d.e.s. and numerical solutions. Mathematics of linear p.d.e.s., the p.d.e., b.c. and i.c. as a system, classification of system into elliptic, parabolic and hyperbolic. Solutions by finite difference methods, method of characteristics, stability. Non-linear problems and their solution by the above methods. The concept of finite elements for the heat conduction problem. Examples: solution of a heterogeneous catalysis problem in slab or cylindrical geometry with non-linear kinetics, adsorption waves in a column with non-linear isotherm. Modelling with o.d.e.s. simulation of non-linear problem sets. Equation formulation, use of constraints. Selection of initial and boundary conditions. Conversion of equations into MATLAB programmes. Methods of debugging. Examples from reaction engineering and separation: simultaneous reactions in a bath reactor, bioreaction metabolic engineering problem, catalysis in a tubular reactor, adsorption in a column.
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