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cantera/Cantera/python/tutorial/tut1.py
Dave Goodwin 2c4cf59ee7 *** empty log message ***
2004-05-25 21:56:26 +00:00

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#################################
print """
Tutorial 1: Getting started
"""
##################################
# Put this statement at the top of each Python script to import the
# most commonly-used parts of Cantera:
from Cantera import *
# The first thing you need is an object representing some phase of
# matter. We'll create here a gas mixture:
gas1 = GRI30()
# To view the state of the mixture, just print it:
print gas1
# You should see something like this:
#
# temperature 300 K
# pressure 101325 Pa
# density 0.081889 kg/m^3
# mean mol. weight 2.01588 amu
# 1 kg 1 kmol
# ----------- ------------
# enthalpy 26470.1 5.336e+04 J
# internal energy -1.21088e+06 -2.441e+06 J
# entropy 64914 1.309e+05 J/K
# Gibbs function -1.94477e+07 -3.92e+07 J
# heat capacity c_p 14311.8 2.885e+04 J/K
# heat capacity c_v 10187.3 2.054e+04 J/K
# X Y
# ------------- ------------
# H2 1.000000e+00 1.000000e+00
# H 0.000000e+00 0.000000e+00
# O 0.000000e+00 0.000000e+00
# O2 0.000000e+00 0.000000e+00
# OH 0.000000e+00 0.000000e+00
# H2O 0.000000e+00 0.000000e+00
# HO2 0.000000e+00 0.000000e+00
# H2O2 0.000000e+00 0.000000e+00
# C 0.000000e+00 0.000000e+00
# CH 0.000000e+00 0.000000e+00
# CH2 0.000000e+00 0.000000e+00
# CH2(S) 0.000000e+00 0.000000e+00
# CH3 0.000000e+00 0.000000e+00
# CH4 0.000000e+00 0.000000e+00
# CO 0.000000e+00 0.000000e+00
# CO2 0.000000e+00 0.000000e+00
# HCO 0.000000e+00 0.000000e+00
# CH2O 0.000000e+00 0.000000e+00
# CH2OH 0.000000e+00 0.000000e+00
# CH3O 0.000000e+00 0.000000e+00
# CH3OH 0.000000e+00 0.000000e+00
# C2H 0.000000e+00 0.000000e+00
# C2H2 0.000000e+00 0.000000e+00
# C2H3 0.000000e+00 0.000000e+00
# C2H4 0.000000e+00 0.000000e+00
# C2H5 0.000000e+00 0.000000e+00
# C2H6 0.000000e+00 0.000000e+00
# HCCO 0.000000e+00 0.000000e+00
# CH2CO 0.000000e+00 0.000000e+00
# HCCOH 0.000000e+00 0.000000e+00
# N 0.000000e+00 0.000000e+00
# NH 0.000000e+00 0.000000e+00
# NH2 0.000000e+00 0.000000e+00
# NH3 0.000000e+00 0.000000e+00
# NNH 0.000000e+00 0.000000e+00
# NO 0.000000e+00 0.000000e+00
# NO2 0.000000e+00 0.000000e+00
# N2O 0.000000e+00 0.000000e+00
# HNO 0.000000e+00 0.000000e+00
# CN 0.000000e+00 0.000000e+00
# HCN 0.000000e+00 0.000000e+00
# H2CN 0.000000e+00 0.000000e+00
# HCNN 0.000000e+00 0.000000e+00
# HCNO 0.000000e+00 0.000000e+00
# HOCN 0.000000e+00 0.000000e+00
# HNCO 0.000000e+00 0.000000e+00
# NCO 0.000000e+00 0.000000e+00
# N2 0.000000e+00 0.000000e+00
# AR 0.000000e+00 0.000000e+00
# C3H7 0.000000e+00 0.000000e+00
# C3H8 0.000000e+00 0.000000e+00
# CH2CHO 0.000000e+00 0.000000e+00
# CH3CHO 0.000000e+00 0.000000e+00
#
# What you have just done is to create an object ("gas1") that
# implements GRI-Mech 3.0, the 53-species, 325-reaction natural gas
# combustion mechanism developed by Gregory P. Smith, David M. Golden,
# Michael Frenklach, Nigel W. Moriarty, Boris Eiteneer, Mikhail
# Goldenberg, C. Thomas Bowman, Ronald K. Hanson, Soonho Song, William
# C. Gardiner, Jr., Vitali V. Lissianski, and Zhiwei Qin. See
# http://www.me.berkeley.edu/gri_mech/ for more information.
#
# The object created by GI30() has properties you would expect for a gas
# mixture - it has a temperature, a pressure, species mole and mass
# fractions, etc. As we'll soon see, it has many more properties.
#
# The summary of the state of 'gas1' printed above shows that new
# objects created by function GRI30() start out with a temperature of
# 300 K, a pressure of 1 atm, and have a composition that consists of
# only one species, in this case hydrogen. There is nothing special
# about H2 - it just happens to be the first species listed in the
# input file defining GRI-Mech 3.0 that the 'GRI30' function reads. In
# general, whichever species is listed first will initially have a
# mole fraction of 1.0, and all of the others will be zero.
# Setting the state
# -----------------
# The state of the object can easily be changed. For example,
gas1.setTemperature(1200)
# sets the temperature to 1200 K. (Cantera always uses SI units.)
# After this statement,
print gas1
# results in:
#
# temperature 1200 K
# pressure 405300 Pa
# density 0.081896 kg/m^3
# mean mol. weight 2.01594 amu
#
# X Y
# ------------- ------------
# H2 1.000000e+000 1.000000e+000
# (other species not shown)
#
# Notice that the temperature has been changed as requested, but the
# pressure has changed too. The density and composition have
# not.
#
# When setting properties individually, some convention needs to be
# adopted to specify which other properties are held constant. This is
# because thermodynamics requires that *two* properties (not one) in
# addition to composition information be specified to fix the
# intensive state of a substance (or mixture).
#
# Cantera adopts the following convention: only one of the set
# (temperature, density, mass fractions) is altered by setting any
# single property. This means that:
#
# a) Setting the temperature is done holding density and
# composition fixed. (The pressure changes.)
# b) Setting the pressure is done holding temperature and
# composition fixed. (The density changes.)
#
# c) Setting the composition is done holding temperature
# and density fixed. (The pressure changes).
#
# Instead of using a method like 'setTemperature' to set one property,
# you can use a single method 'set' to set any property or combination
# of properties:
gas1.set(Temperature = 900.0, Pressure = 1.e5)
# This statement sets both temperature and pressure at the same
# time. Any number of property/value pairs can be specified in a
# call to 'set'. For example, the following sets the mole fractions
# too:
gas1.set(Temperature = 900.0, Pressure = 1.e5,
MoleFractions = 'CH4:1,O2:2,N2:7.52')
# The 'set' function also accepts abbreviated property names:
gas1.set(T = 900.0, P = 1.0e5, X = 'CH4:1,O2:2,N2:7.52')
# Either version results in:
print gas1
# temperature 900 K
# pressure 100000 Pa
# density 0.369279 kg/m^3
# mean mol. weight 27.6332 amu
# 1 kg 1 kmol
# ----------- ------------
# enthalpy 455660 1.259e+07 J
# internal energy 184862 5.108e+06 J
# entropy 8529.31 2.357e+05 J/K
# Gibbs function -7.22072e+06 -1.995e+08 J
# heat capacity c_p 1304.4 3.604e+04 J/K
# heat capacity c_v 1003.52 2.773e+04 J/K
# X Y
# ------------- ------------
# H2 0.000000e+00 0.000000e+00
# H 0.000000e+00 0.000000e+00
# O 0.000000e+00 0.000000e+00
# O2 1.901141e-01 2.201487e-01
# OH 0.000000e+00 0.000000e+00
# H2O 0.000000e+00 0.000000e+00
# HO2 0.000000e+00 0.000000e+00
# H2O2 0.000000e+00 0.000000e+00
# C 0.000000e+00 0.000000e+00
# CH 0.000000e+00 0.000000e+00
# CH2 0.000000e+00 0.000000e+00
# CH2(S) 0.000000e+00 0.000000e+00
# CH3 0.000000e+00 0.000000e+00
# CH4 9.505703e-02 5.518632e-02
# CO 0.000000e+00 0.000000e+00
# CO2 0.000000e+00 0.000000e+00
# HCO 0.000000e+00 0.000000e+00
# CH2O 0.000000e+00 0.000000e+00
# CH2OH 0.000000e+00 0.000000e+00
# CH3O 0.000000e+00 0.000000e+00
# CH3OH 0.000000e+00 0.000000e+00
# C2H 0.000000e+00 0.000000e+00
# C2H2 0.000000e+00 0.000000e+00
# C2H3 0.000000e+00 0.000000e+00
# C2H4 0.000000e+00 0.000000e+00
# C2H5 0.000000e+00 0.000000e+00
# C2H6 0.000000e+00 0.000000e+00
# HCCO 0.000000e+00 0.000000e+00
# CH2CO 0.000000e+00 0.000000e+00
# HCCOH 0.000000e+00 0.000000e+00
# N 0.000000e+00 0.000000e+00
# NH 0.000000e+00 0.000000e+00
# NH2 0.000000e+00 0.000000e+00
# NH3 0.000000e+00 0.000000e+00
# NNH 0.000000e+00 0.000000e+00
# NO 0.000000e+00 0.000000e+00
# NO2 0.000000e+00 0.000000e+00
# N2O 0.000000e+00 0.000000e+00
# HNO 0.000000e+00 0.000000e+00
# CN 0.000000e+00 0.000000e+00
# HCN 0.000000e+00 0.000000e+00
# H2CN 0.000000e+00 0.000000e+00
# HCNN 0.000000e+00 0.000000e+00
# HCNO 0.000000e+00 0.000000e+00
# HOCN 0.000000e+00 0.000000e+00
# HNCO 0.000000e+00 0.000000e+00
# NCO 0.000000e+00 0.000000e+00
# N2 7.148289e-01 7.246650e-01
# AR 0.000000e+00 0.000000e+00
# C3H7 0.000000e+00 0.000000e+00
# C3H8 0.000000e+00 0.000000e+00
# CH2CHO 0.000000e+00 0.000000e+00
# CH3CHO 0.000000e+00 0.000000e+00
# Other properties may also be set using 'set', including some that
# can only be set in combination with others. The following property
# pairs may be set: (Enthalpy, Pressure), (IntEnergy, Volume),
# (Entropy, Volume), (Entropy, Pressure). In each case, the values of
# the extensive properties must be entered *per unit mass*.
# Setting the enthalpy and pressure:
gas1.set(Enthalpy = 2*gas1.enthalpy_mass(), Pressure = 2*OneAtm)
# This sets gas1 to a state with P = 2 atm, and a specific enthalpy
# twice its previous value.
# Note that the abbreviations T, P, H, U, S, V can also be used with
# the 'set' method.
# The composition above was specified using a string. The format is a
# comma-separated list of <species name>:<relative mole numbers>
# pairs. The mole numbers will be normalized to produce the mole
# fractions, and therefore they are 'relative' mole numbers. Mass
# fractions can be set in this way too by changing 'X' to 'Y' in the
# above statement.
# The composition can also be set using an array, which must have the
# same size as the number of species. For example, to set all 53 mole
# fractions to the same value, do this:
x = ones(53,'d'); # NumPy array of 53 ones
gas1.set(X = x)
print gas1
# To set the mass fractions to equal values:
gas1.set(Y = x)
print gas1
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