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Chemical Kinetics
ChemkinPro Installation
University of Cincinnati has a 20 Chemkin network licenses
Installation Procedure:
Step 1: Download 32 or 64 bit Chemkinpro from
http://www.ase.uc.edu/~chemkin/
Install both Chemkin (20) and ChemkinPro (1)
Step 2: Copy the license file, chemkin.lic
Step 3: Connect to university Network through VPN
Students can install on their personal laptops but for license file
connect to university network
The license is a Network license, so step 3 is always needed when
running ChemkinPro
O2
H C
H 2O
H
H
CH4
O2
CH3
OH
CO2
You need basic combustion concepts required to run the Chemkin software
Reaction occurs when two or more molecules collide
The probability of two molecules colliding is higher than three or more
molecules at an instant (bimolecular collision rates higher)
Assume during collision only one bond is broken
Inelastic collisions
- Involves conversion of KE to Internal energy/chemical energy
- Endothermic, exothermic
O2
When activation energy is given the first reaction the starts is called chain initiation
In case of methane it is CH4+O2-> CH3+HO2
Once the reaction is started by chain initiation, the subsequent reactions are started
called chain propagation
Finally when there are reactions which leads to final conversion products. In this
case CO2 and H2O
The reactions further dont proceed as an when they reach their minimum state of
energy level represented by Gibbs Free Energy
As can be observed from the chain reaction diagram, the longer the path required to
convert from CH4 to CO2, the more time it takes. Its represented by Rate constant
or rate of reaction
Reactants IN
At velocity
V1
Products OUT at
velocity V2
Fuel/air mixture
OUT at velocity V2
Damkhlar number
ChemkinPro Tutorials
Four Problems will be discussed
Problem 1: Adiabatic Flame Temperature : Chemical
Equilibrium Calculations
Problem 2: Steady-state Gas-phase Combustion : PSR
Problem 3: Plug Flow Reactor
Problem 4: Gas Turbine Network : PSRs+ PFRs
ChemkinPro Tutorials
Start Menu
Things to Observe
ChemkinPro Tutorials
Mathematical Model to simulate combustion related engineering problems
Reactor models typically used in
IC Engines: Closed volume
Well stirred reactor (WSR or PSR) typically used in Gas
Turbine combustion modeling: open volume means flow
in and out
Flow Reactors to simulate the flow
Models to simulate the Flame, to study flame
extinction, lean blowout limits, flammability limits
Example 1
Adiabatic Flame Temperature
Chemical Equilibrium Calculations
(For Hydrogen and Air)
Parameters:
Initial Temperature 300,400,500,600 K
Pressure 1 atm
Equivalence Ratio 1
H2 1
Fuel
N2 0.79 O2 .21 Air
Example 1
Example 1
Example 1
Recollect:
For chemical Equilibrium calculations,
Thermodynamic data, species involved in the reaction
mechanism are needed
Select Preprocessing
Example 1
Example 1
Example 1
Example 1
Example 1
Example 1
Example 1
ChemkinPro Tutorials
In equilibrium calculations we have not given any Rate parameters like how
fast the reaction takes to complete. Only initial state is required.
Now We will take an example where chemical kinetics are linked with fluid
and thermodynamic systems
Not in Chemical Equilibrium
The process of conversion from reactants to products as a function of time
Species concentrations as a function of time
Well Stirred Reactor (we assume perfectly mixed mixture and the spatial
variations are fully ignored, 0D reactor)
Plug Flow Reactor
Partially Stirred Reactor etc are used to model the flow
Example 2
Steady-state Gas-phase Combustion
Perfectly Stirred Reactor (PSR)
(For Hydrogen and Air)
Parameters:
Residence Time 0.03 ms-0.2ms
Pressure 1 atm
Equivalence Ratio 1
H2 0.8 N2 0.2 Fuel
N2 0.79 O2 .21 Air
Example 2
Watch out: closed and open reactors
Well stirred reactor (PSR) is an open 0D Reactor
Example 2
3 Columns
Observe the difference between
example 1 and this example
The
three
column
contains
Arrhenius constants for elementary
reactions: information on rate of
reactions-> Time
Example 2
Example 2
Residence time in the reactor.
Also defined by volume flow rate
or mass flow rate or velocity
Example 2
Example 2
Homework 2: Compare the temperature with Equilibrium and how much residence
time it required to reach to the equilibrium temperature for CH4+Air for 5
equivalence ratios. USE GRI Mech 3.0
Debugging Errors
Open File Editor window.
Look for <filename>.out
Example 3
Plug Flow Reactor (Diffuser)
Parameters:
Initial Temperature 1500 K
Pressure 1 atm
Equivalence Ratio 1
Length 5 cm, Diameter varying from 2-5 cm
Axial Velocity 25 cm/2
Species mixture:
AR 0.8, CO 0.006, CO2 0.065, H2O .09,N2 .002895, NH3 .002, NO
.001, O2 0.007,OH .00005
Example 3
Why do we need a Plug Flow Reactor? What does it used for?
Used to simulate flow in nozzles, diffusors where there is an area change
Change in geometrical conditions effects the flow properties like T, P,
species composition
The reactor also takes into consideration heat losses
Example 3
Example 3
Example 3
Use the example problem in
Chemkin software for plug flow
reactor.
Homework 3. Simulate a diffuser
with inlet with diameter A cm to exit
with diameter B cm. The length of
the diffuser to be C cm. Simulate
with Heat Flux D and initial
Temperature E
Choose A,B,C,D,E which are
realistic
Example 2 : PSR
Example 3 : PFR
Network Modeling
Aerodynamics
Flow control
RCS
exhaust
inlet
combustor
nozzle
Compressor
Air
Turbine
~0.3
44
Example 4
Example 4
Gas Turbine Network Model
PSRs+ PFRs
Parameters:
Initial Temperature 650 K, Pressure 10 atm
Primary Air: 50 g/s, Premixed Air: 500 g/s, Cooling Air 100g/s
Equivalence Ratio 0.6
Mixing Zone: Residence time 0.5 ms, Temp 800K
Flame Zone: Residence time 1.5 ms, Temp 1600K
Recirculation Zone: Residence time 1.5 ms, Temp 1600K
Split recirculation zone gases 0.15: 0.85
split of gases from flame zone to post flame zone 0.15:0.85
Post flame zone length 5 cm, diameter 10 cm
Example 4
Example 4
One can study how the flow conditions effect the NOX and CO
formation and in which zones of the combustor NOX formation is high
Based on these initial analysis one can redesign the combustor
Chemkin is integrated with CFD softwares like CFX and Fluent in
Ansys to obtain reactor network model
Homework 4: Carry out a literature survey on the RQL and LPP combustor. Get
typical engine conditions.
Create a Reactor Network model for RQL combustor and LPP combustor and
predict the NOx Levels in the combustor.
PSR
PSR
Inlet
PSR
Example 3 : PFR
Inlet
Inlet
PSR
Inlet/
inlets
PSR
mixer
mixer
PFR
PSR
PSR
PSR
PSR
PSR
PROJECT WORK
PFR
outlet
Engine Conditions
57
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