Beruflich Dokumente
Kultur Dokumente
Simulation
By
Dr. Youngchul Ra
ME-769 Combustion
February 8, 2013
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CHEMKIN (Many versions)
-Reactor Models: industry specific reacting-flow
conditions.
-User Interface: user inputs and visual construction
of reactor-network diagrams.
-Built-in visualization options: graphic
representation of results.
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Reactor
Models
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4
Theoretical Background
-Species: species: gas-phase, surface (sites), and
bulk.
-Phases: Gas, condensed material, and solid.
-Only gas-phase species participate in gas-phase
reactions, but all types of species may participate
in heterogeneous gas-surface reactions.
-State variables define the thermodynamic and
chemical state of the fluid mixture.
-Equation od State
-Enthalpy
-Entropy 5
Specific heat capacity
Enthalpy
Entropy
Reversible reaction
Production rate
Rate of progress
Mass conservation
+
Atom conservation
+
Energy conservation
+
Equation of state 7
CHEMKIN INPUT: input parameters for a chemically
reacting flow simulation
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Thermodynamic DataThermo.dat or Kinetics input file w/
THERMO
Format: A specific format
-Fourteen polynomial fitting coefficients
-Species' name, elemental composition, electronic
charge, and phase (gas, solid, liquid or solid)
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Each temperature interval consists of 7 coefficients
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chem.inp
Gas-Phase Kinetics Input
Format: A specific format
-A symbolic description of an elementary chemical reaction
mechanism
-Used during Pre-processing to create a GAS-PHASE KINETICS
linking file (chem.asc)
-The linking file is accessed during the reactor-model
simulation
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Transport Data Tran.dat or Kinetics input file w/
TRAN
Format: A specific format
species name (first 16 columns),
An index indicating geometrical configuration (0, 1 or 2)
The Lennard-Jones potential well depth, /kB
The Lennard-Jones collision diameter,
The dipole moment,
The polarizability,
The rotational relaxation collision number, Zrot
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Keywords (Auxiliary)
-Detailed information about input options for each
Reactor Model.
-Each input line starts with an identifying keyword.
-Rules for keywords Input manual
Initialization
Recycle Flow
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Test cases
Perfectly stirred reactor: psr_gas
Initial composition
(mole fraction)
nC7H160.018691
O2 0.205596
N2 0.775714
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How to start CHEMKIN
1.Log into your CAE account.
2.Locate/Start CHEMKIN:
-Start > All Programs > Course Software > A-F > CHEMKIN 4.1 >
CHEMKIN Interface 4.1
-A few windows should appear then disappear, finally the CHEMKIN
interface should appear and look something like this
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