CHEMKIN - A Tool for Reactor Model

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

-Specific heat capacity at constant pressure

-Enthalpy

-Entropy 5
Specific heat capacity

Enthalpy

Entropy

Reversible reaction

Production rate

Rate of progress

Forward rate constant

Reverse rate constant 6

 Homogeneous 0-D Reactor Models

1. Closed Homogeneous Reactor

2. Internal Combustion Engine
3. Closed Plasma Reactor
4. Perfectly Stirred Reactor (PSR)
5. Plasma Reactor
6. Multi-zone Engine Simulator

Mass conservation
+
Atom conservation
+
Energy conservation
+
Equation of state 7
CHEMKIN INPUT: input parameters for a chemically
reacting flow simulation

-Syntax and format of chemical reaction

mechanism input files
-Thermodynamic data
-Transport property data
-Input parameters associated with reactor models

CHEMKIN Input Manual

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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

Element data: ELEMENTS (or ELEM) .. END

Species data: SPECIES (or SPEC) .. END
Thermodynamic data (optional): THERMO .. END
Transport data: TRANSPORT (or TRAN) .. END
Reactions: REACTIONS .. END

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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

Internal Combustion Engine Reactor Model:

ADAP, ADD, AEXT, AROP, ASEN, ASTEPS, ATLS, ATOL, AVALUE,

AVAR, BETA,
CAATQ, CLSC, CLSM, CMPR, CNTN, CNTT, COLR, DEG0, DELT,
DIST, DTDEG,
DTIGN, DTSV, END, EPSR, EPSS, EPST, EQUI, FUEL, GFAC,
GMHTC, GVEL,
ICEN, ICHT, IPSR, KLIM, LOLR, MAXIT, MCUT, MMASS, NCANG,
NEWRUN,
NMOM, NNEG, NOCG, NRAW, NREV, NSOL, NTOT, OXID, PNDE,
PRDL, PRES,
PRNT, PROE, PVFE, QFUN, QLOS, QPRO, QRGEQ, REAC,
RELAXC, ROP, RPM, 13
RSTR, RTLS, RTOL, SCOR, SENT, SIZE, SOLUTION_TECHNIQUE,
 Simulation of reactor models
1. Decide on your modeling approach
-Network of reactor models or a single, well mixed zone or perfectly
stirred reactor
-A zero-dimensional or a 1- or 2-dimensional description of
geometry.
-From simpler models to more complex simulations.

2. Create a diagram of the reactor or reactor network.

3. Prepare or obtain and then pre-process your Chemistry

Set, which
consists of: GAS-PHASE KINETICS Input (SURFACE KINETICS Input)
Species thermodynamic data (Gas-phase species
transport data)
4. Set up the reactor and inlet conditions in the appropriate
input panels, specifying:
(Geometry) Process Conditions (Solution method options)
(Parameter Study or Uncertainty Analysis options)

5. Create the project input files and solve the problem,

which can mean:
Run one case/one batch job/a Parameter Study/an Uncertainty 14
User input
-Parameter inputs: cluster-level, reactor-level, inlet-specific, solver-
related parameters, output parameters, continuations management.
-Run controls: Run Calculations, Run Parameter Study, Run
Uncertainty Analysis, and Monitor panels

Gas Flow: Connection from one open reactor

to another. (mass flow rate, temperature and
species composition)

Initialization

Recycle Flow
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 Test cases
Perfectly stirred reactor: psr_gas

Ignition delay calculation:

closed_homogeneous_ignition_delay

Internal combustion engine:

ic_engine_hcci_heat_loss-methane

InternalICcombustion engine: New project

Engine specification

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

3.You are now ready to run CHEMKIN.

Note: Remote desktop access to CHEMKIN is not available any more.

Accessible using CAE computers ONLY. 17
 CHEMKIN
Demonstration

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