CFD Course 2008

Tutorial 1 Non-isothermal Homogeneous Chemical Reactions in a Pipe Reactor

Chemical Reaction Engineering Chalmers Univeristy of Technology

April 4, 2008

Chemical Reactions in a Pipe Reactor

Introduction

This tutorial is intended as a rst introductory problem to CFD simulations. Your task is to simulate a 2D pipe reactor with homogeneous chemical reactions and to calculate the conversion at dierent temperatures. The tutorial is based on Example 8-11 presented by H. Scott Fogler in Elements of Chemical Reaction Engineering (3rd edition, p.501).

1.1

Problem Description
1 2

Two, parallel gas-phase reactions occur in the pipe reactor: reaction 1 reaction 2 A 2A
k k

B C

The reaction orders of reaction 1 and 2 are assumed to be of order one and two respectively. reaction 1 reaction 2 r1 r2 = = k1 CA k2 CA CA

Reaction rate constants are given by: ki = Ai exp Ei R 1 1 300 T (1)

Activation energies, material properties and Heat of reactions are given in Table (1). The following transport equation is solved by FLUENT for the species Ui Y = xi xi DT Y xi r M , = B, C (2)

FLUENT solves a transport equation for two of the three species (which two are specied by you). The last is calculated from a balance. FLUENT also solves transport equations for momentum, turbulence, mass and energy, which give 2D velocity, temperature and pressure in the reactor. The equations are coupled, highly non-linear and must be solved iteratively. Pure gaseous A is injected into the pipe of radius = 250 mm through the inlet of radius = 160 mm. The reactor is 5 m long.

Chemical Reactions in a Pipe Reactor Property A1 A2 E1 E2 k1 k2 HR1 HR2 CpA CpB CpC MA MB MC U Value 0.01 9e-5 33500 75300 -20E+03 -30E+03 3000 3000 3000 30 30 60 500 Unit

J/mole J/mole 1/s dm3 /mole/s J/mole of A reacted in reac. 1 J/mole of A reacted in reac. 2 J/kg/K J/kg/K J/kg/K g/mole g/mole g/mole W/m2 /K

Heat transfer coecient

Table 1: Species material and reaction data

A is fed with a rate of 100 mole/s, a temperature of 150 C and a concentration of 0.1 mole/dm3 . The reactor is cooled by a surrounding water jacked and we can assume that the reactors wall, made of aluminum, has constant temperature of 100 C. The reactor operates under steady state conditions. Specic FLUENT parameters
E The Arrhenius reaction rate constant is given as kArr = Ai,Std. T exp RT . Your task is to rewrite (1) on Arrhenius form and insert the constant parameters into FLUENT.

FLUENT writes kgmol when they mean kmol. The inlet velocity must be given in kg/s or possibly as m/s. Use the information above and the ideal gas-law to nd the inlet conditions.

Chemical Reactions in a Pipe Reactor

Objectives

Carry out a CFD simulation of the pipe. Write a short report with discussions of the results and hand it in by the 16th of April . Experiment with dierent temperatures of the inlet stream (200 0 C and 250 0 C). Observe the eect on the selectivity of the reactions and write a short discussion in the report. (Remember to change the operating pressure and boundary conditions when the inlet temperature is changed.) Results of the simulations that should be included in the report are the following: - 2D velocity prole, distribution of temperature and concentration distributions of all components from one simulated temperature (150 0 C). - Mean concentrations of reactant and products at dierent cross-sections through the reactor for all simulated temperatures. To get average values for a cross-section, a surface integral must be performed. Do this for dierent cross-sections of the pipe, for example at [0 0.2 0.4 0.6 0.8 etc.] meters. Surfaces are specied in the panel surface-line/rake. Give the axial positions that you are interested in as x and retain the y values. Give an appropriate name for each surface that you specify. Surface integrals are calculated in Report-Surface Integrals. Choose Flow rate as Report-type and Species-concentration of a, b or c as Field Variable. Mark the surfaces you want to calculate and press compute. The results will appear in the Fluent window. Be aware of the concentration unit. Plot the concentration as a function of reactor length. One useful concentration average method is known as the mixed-cup average and is dened in cylindrical coordinates as:
R 0

C =

2rv (r)C (r)dr

R 0

2rv (r)dr

(3)

- Conversion of A at dierent cross-sections through the reactor for all simulated temperatures. Plot the conversion from every temperature in the same graph. - Selectivity of the two reactions from all temperatures. Calculate the selectivity by writing a custom eld function which is specied under Dene-Custom Field Functions. One way of dening the selectivity for the two reactions is:

Chemical Reactions in a Pipe Reactor SB SC

2 = k1 CA / (k1 CA + k2 CA ) 2 2 = k2 CA / (k1 CA + k2 CA )

Plot the selectivity on the symmetry axis by using Plot-XY-Plot - Check for grid independence by changing the size of the grid in AdaptVolume. Press compute rst to obtain the existing grid size. Choose a suitable max or min value. (Hint quantify this investigation by looking at the reaction, such as species concentrations coming out of the reactor.) - Experiment with and discuss the reaction dependence on the turbulent boundary conditions. In this tutorial, you have set the turbulent intensity and the hydraulic diameter. Try a couple dierent values and discuss the eect on the reaction (temperature, species concentrations). - Briey comment on the eect of turbulence on the reaction. - Discuss how the calculated velocity, concentration, and temperature distributions dier from the ideal plug ow reactor and what dierences in conversion and selectivity that can be expected from this dierence.

Guidelines

Copy the case-le Tutorial1.cas to the local disc (D:). You can nd Tutorial1.cas on the course homepage. When you have nished the simulation, copy your les to your chestud-folder (H:). Start Fluent. When Fluent starts a window called FLUENT Version appears. Choose 2D and press run. Load the case-le Tutorial1.cas: File-read-case tutorial1.cas from D:View the grid by clicking the commands Display-GridDisplay. Set the solver to axisymmetric in panel Dene-Models-Solver. The axisymmetric option enables the solution to be carried out in cylindrical coordinates. With cylindrical coordinates it is possible to represent a pipe in 2D. Dene species transport by checking Dene-Models-Species-species transport. Enable volumetric reactions and use laminar-nite-rate turbulencechemistry. This reaction rate model corresponds to using only the mean concentrations in each cell for computations of reaction rates. Set turbulence model to k-epsilon with standard wall functions trough the Dene-ModelsViscous panel. Check the Viscous heating option.

Chemical Reactions in a Pipe Reactor

In Dene-Operating conditions. Set the operating pressure as given by the ideal gas law. Dene a mixture by going to the Dene-Materials panel. Set material type as uid and uid materials as air. Change name to a. Specify molecular weight and press change/create. Click no when asked to overwrite air. Change name to b. Do the same as for a but also specify standard state enthalpy. Change name to c. Do as for b. Set material type as Mixture. Click the mixture species edit panel. Put a, b and c in the selected species panel (The order of the species should be b rst, c in the middle and a last. This way the eq. for a is not solved). Remove the species that were there in the beginning. Press ok. Click the reaction edit panel. Set total number of reactions to 2 and dene the Arrhenius reactions with constants as given above. Be sure to get the dimensions right. In the materials panel set density as incompressible ideal gas. (It is common to use incompressible gas for Mach numbers lower than 0.1.) Cp-mixing-law (arithmetic mean of mixing uids), thermal conductivityideal-gas-mixing-law, viscosity-ideal-gas-mixing-law, mass-diusivity ,no change. Press change/create. Set material type as uid. Set the Cp-values and the enthalpies for a, b and c. Press change/create for each change. Close the materials panel. Go to Dene-Boundary Conditions to set all the boundary conditions. Mark Zone-inlet and Type-mass-ow-inlet. Press set and specify the mass ow for the inlet as specied above. Set direction specication normal to boundary. (It is also possible to specify the inlet as velocity- inlet. You must then choose Type-velocity-inlet instead of Typemass-ow-inlet). Set temperature as above and keep the gauge pressure at 0. Set turbulence specication as Intensity and hydraulic diameter. Set intensity = 5 and diameter = 0.32. Specify mass fractions. Press ok. Mark Zone-top, Type-walls. In the thermal panel mark convection and set the heat transfer coecient, free stream temperature and specify zero wall thickness and heat generation. Close the Boundary-Conditions panel. Go to Solve-Controls-Solution to set under-relaxation parameters and specify which equations to solve for. Mark all equations. Set the following underrelaxation factors: Pressure=0.8, density=0.9, body forces=1, momentum, k and =0.8 and the rest to 0.9. Under discretization choose standard for pressure, SIMPLEC for pressure-velocity coupling and QUICK for the rest. QUICK has the highest numerical accuracy of all the options and it is especially ecient for structured meshes like the one we have. With SIMPLEC you can use high under-relaxation and consequently obtain convergence faster. Initialize the ow eld through Solve-Initialize. (To get an iterated solution

Chemical Reactions in a Pipe Reactor

it is always necessary to have a starting point. The initial guess has no eect on the nal solution though, but a good guess can give faster convergence.) Mark Compute from: inlet Set axial velocity equal to 0.41 times the inlet velocity. Dont change the given turbulent kinetic energy or the dissipation rate. Set initial concentrations b = 0.4, c = 0.6 and T=690 K. Press apply and init. In Solve-Monitors-Residual enable plot and set the convergence limit of b and c = 1e-6. Save in your own directory through File-Write-Case & Data. Start iterations in Solve-Iterations. Specify number of iterations as 1000. The solution should be converged after about 250 iterations. View results through panel Display-contours or Display-vectors and calculate the results that are needed for the report.