Advanced Thermodynamics – Workshop

Chemkin Workshop 4 (Week 10)

Objective
• Calculate flame speed & structure of a laminar premixed flame.
• Set up proper grid size to resolve the high gradients across flame thickness.
• Conduct “Parameter Study” with two parameters varying at the same time.

*** Use the GRI-Mech http://www.me.berkeley.edu/gri-mech/version30/text30.html#thefiles

1. Calculate laminar premixed flame speed of H2 and air mixtures. Adiabatic condition, φ = 1, 1 atm.
Unburned gas temperature T u = 300, 500, 700, 900 K.
a. Plot flame speed vs. unburned gas temperature.
b. Understand the flame structure with T u = 300 K by plotting the following parameters across
the flame
i. Axial velocity and mass density
ii. Net heat release rate & gas temperature
iii. Molar fractions of H2 and H2O
iv. Molar fractions of OH and NO
v. Pressure and molar fractions of N2

Follow the instructions below to set up and solve this problem.

• Key Point — To accurately solve the localized flame, the grid of the computation space is
adjusted using four “continuations” runs which progressively refine the grid resolution across
the flame thickness.

STEPS TO SET UP THE PROBLEM

1. Choose “Laminar premixed flame speed calculation” model

2. Set up initial conditions

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3. In “Grid Property”, specify a coarse grid with “Adaptive Grid Control Based on Solution
Gradient” and “Adaptive Grid Control Based on Solution Curvature” of 0.9 and “Axial Position”
from 0 to 0.25 cm. The grid will be refined with additional “continuations” in a following step
(Step 6).

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4. Auto populate “Intermediate Fraction” to facilitate convergence.

5. Change the “Inlet Velocity” to 100 cm/s as an initial guess.

6. Specify fuel, oxidizer, and products compositions as usual.

This GRI-Mech mechanism covers C1-C3 species combustion. Because of the hierarchical
structure of combustion mechanisms, it also contains submechanisms for H2, CO, etc.

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7. Add three “Continuations” to refine the grid and enlarge calculation space.

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POST PROCESSING

8. To plot flame speed, select “Line Plot” and “File 3: Flame SpeedC1 end point vs parameter” in
“Plot Set”.

9. Plot unburned gas temperature vs. Flame speed end point.

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SOLUTION

Problem #2 H2/Air Flame Speed (P = 1 atm, φ = 1, adiabatic)

• For each temperature, only the result of the last continuation (solution#4) matters, because the
preceding calculations are only for refining the grid.
• Flame structure can be obtained by analyzing different files in “Plot Set” (Step 7). For example
“File 5: solution no. 4 run #1” can be used to analyze the flame structure at T u = 300 K.

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Additional Steps for “Parameter Study” with Two Parameters

SWEEPING TEMPERATURE AND PRESSURE SIMUTANEOUSLY FOR FLAME SPEED

2a. In the above Step 2, select “Vary each parameter independently so that only one parameter
varies each run”; specify two pressures, 1 and 10 atm, and four temperatures, 300, 500, 700,
850 K.

2b. Populate the pressure. Note the four temperatures are swept at each pressure.

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POST PROCESSING
9a. To show the effects of temperature and pressure in the same figure, in the above Step 9,
choose “Use Plot Grouping Variable” and select grouping pressure.

By plotting flame speed end point vs. unburned gas temperature, the following figure is obtained.

P = 1 atm

P = 10 atm