Chemkin

Instructions on setting up and analyzing flame speed calculation using Chemkin

Model Selection

1. Create new project or Open an existing one 2. Select a model type WSR/PSR Plug flow reactor PREMIX (Laminar premixed flames) OPPDIFF (Laminar opposed flow flame)

Create Project

1. Add exhaust section

3. Select Pre-Processing

2. Update project

Pre-Processing

1. Select working directory

3. Run Pre-Processor

2. Select chemistry set from drop down list If using your own, create a New Chemistry Set

2a. Need to specify Kinetics (chemical reactions), Thermodynamics and Transport data file for New Chemistry Set

Mechanism Files Chemical Kinetics

Modified Arrhenius rate = exp ( ) A b Ea

Third body (M) efficiencies of different species

Mechanism Files
Thermodynamics
NASA polynomial curve-fit coefficients (over two temperature ranges)

Transport

Lennard-Jones potentials

Reactor Properties
1. Select the reactor to modify 2. Include thermal diffusion 3. Use multicomponent transport 4. Specify initial temperature

5. Specify pressure

Reactor Properties

1. Switch to grid properties panel

2. Specify ending axial position

Inlet Conditions
1. Select inlet

2. Specify inlet velocity (estimate) A good guess will be close to the expected flame speed. If you run into problem with convergence, this will be the first guess to modify.

Inlet Conditions

1. Select species tab

2. Specify reactant composition (default is # of moles or mole fraction) This example is for CH4-air at equivalence ratio 1.

Refining Solution

2. Under initial grid properties Select and provide value for following parameters
1. Select Continuations We will set 1 continuation To modify the initial grid

Note that we are increasing the domain size so that all properties reach equilibrium values. We did not do so before, to reduce computation time. Also we have refined how fine the final solution will be by reducing both Adaptive Grid Control Based on Solution Gradient and Curvature to 0.1. For the project make sure you use these values.

Calculations and Analysis

Select Run Calculations
Select Display Detail
Create Input files Run Model

After successful run, you can select Analyze

Results
Select only the last Solution set for processing Also in Species/Variables tab, you can select the rate of production (ROP) for specific species of interest
Process Solution Data
Chemkin will open a separate window to plot the solution Select Data Manager tab to export the solution

Processing results

Exporting Solution
Select appropriate solution set to export. You may have to export different solutions separately

Result

CH3 mole fraction in a CH4-air flame. The solid section of the blue curve represent region where rate of production of CH3 is positive. Note that in your solution do not plot the profiles over the whole domain of solution, only focus on region where the flame is. All profiles will eventually flatten out, if they do not, then the solution is incorrect.