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Reactionpathdiagram: 1 Cantera Day 5

The document discusses generating reaction path diagrams using Cantera and Python. It describes setting up a gas mixture, running it in a reactor, and using Cantera to generate a reaction path diagram following a specific element. It provides code to define the gas, reactor, diagram, and to write the diagram to a file and generate an image file from the diagram.

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Parth Gaikwad
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91 views

Reactionpathdiagram: 1 Cantera Day 5

The document discusses generating reaction path diagrams using Cantera and Python. It describes setting up a gas mixture, running it in a reactor, and using Cantera to generate a reaction path diagram following a specific element. It provides code to define the gas, reactor, diagram, and to write the diagram to a file and generate an image file from the diagram.

Uploaded by

Parth Gaikwad
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
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ReactionPathDiagram

November 4, 2021

[2]: from IPython.display import Image


Image(filename='Cantera.png',width=1000,height=400)
[2]:

1 Cantera Day 5
Author: Nikhil Verma

Research Scholar

Department of Mechanical Enginnering

Indian Institute of Science

Bangalore

2 Content:
2.1 Reaction Path Diagram
2.1.1 Reference: https://www.tilmanbremer.de/2017/06/tutorial-generating-
reaction-path-diagrams-with-cantera-and-python/

[30]: import os
import cantera as ct
from matplotlib import pyplot as plt

# Define a gas mixture at a high temperature that will undergo a reaction:


gas = ct.Solution('gri30.xml')

1
gas.TPX = 1500, 100000, 'CH4:0.05,O2:0.21,N2:0.79'

# Define a reactor, let it react until the temperature reaches 1800 K:


r = ct.IdealGasReactor(gas)
net = ct.ReactorNet([r])
T = r.T
while T <1800:
net.step()
T = r.T

# Define the element to follow in the reaction path diagram:


element = 'N'

# Initiate the reaction path diagram:


diagram = ct.ReactionPathDiagram(gas, element)

# Options for cantera:


diagram.show_details = False
diagram.font='CMU Serif Roman'
diagram.threshold=0.01
diagram.dot_options='node[fontsize=20,shape="box"]'
diagram.title = 'Reaction path diagram following {0}'.format(element)

# Define the filenames:


dot_file = 'ReactionPathDiagram.dot'
img_file = 'ReactionPathDiagram.png'

# Write the dot-file first, then create the image from the dot-file with␣
,→customizable

# parameters:
diagram.write_dot(dot_file)
# The last command requires dot to be in your system path variables, or your␣
,→system

# will not undersand the command "dot".


# The command -Tpng defines the filetype and needs to fit your filename defined␣
,→above,

# or else you will get errors opening the file later.


# The command -Gdpi sets the resolution of the generated image in dpi.
os.system('dot {0} -Gdpi=300 -Tpng -o{1}'.format(dot_file, img_file))
fig=plt.figure(figsize=(10, 10))
img = plt.imread(img_file)
plt.imshow(img)
plt.show()

2
[29]: import os
import cantera as ct
from matplotlib import pyplot as plt

# Define a gas mixture at a high temperature that will undergo a reaction:


gas = ct.Solution('gri30.xml')
gas.TPX = 1500, 100000, 'CH4:0.1,O2:0.21,N2:0.79'

# Define a reactor, let it react until the temperature reaches 1800 K:


r = ct.IdealGasReactor(gas)
net = ct.ReactorNet([r])
T = r.T
while T <1800:

3
net.step()
T = r.T

# Define the element to follow in the reaction path diagram:


element = 'C'

# Initiate the reaction path diagram:


diagram = ct.ReactionPathDiagram(gas, element)

# Options for cantera:


diagram.show_details = False
diagram.font='CMU Serif Roman'
diagram.threshold=0.01
diagram.dot_options='node[fontsize=20,shape="box"]'
diagram.title = 'Reaction path diagram following {0}'.format(element)

# Define the filenames:


dot_file = 'ReactionPathDiagram.dot'
img_file = 'ReactionPathDiagram.png'
modified_dot_file = 'ReactionPathDiagramModified.dot'
# Write the dot-file first, then create the image from the dot-file with␣
,→customizable

# parameters:
diagram.write_dot(dot_file)
# The last command requires dot to be in your system path variables, or your␣
,→system

# will not undersand the command "dot".


# The command -Tpng defines the filetype and needs to fit your filename defined␣
,→above,

# or else you will get errors opening the file later.


# The command -Gdpi sets the resolution of the generated image in dpi.

# Let's open the just created dot file and make so adjustments before␣
,→generating the image

# The dot_file is opened and read, the adjustements are saved in the␣
,→modified_dot_file:

with open(modified_dot_file, 'wt') as outfile:


with open(dot_file, 'rt') as infile:
for row in infile:
# Remove the line with the label:
if row.startswith(' label'):
row = ""
# Replace the color statements:
row = row.replace(', 0.9"', ', 0.0"')
outfile.write(row)

4
os.system('dot {0} -Gdpi=300 -Tpng -o{1}'.format(modified_dot_file, img_file))
fig=plt.figure(figsize=(10, 10))
img = plt.imread(img_file)
plt.imshow(img)
plt.show()

5
[ ]:

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