initial commit.

hopefully I have most of the important files

_rp_svg.html

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+<object  data="rxnpath.svg" name="rxnpath" height=100% width=100%
+type="image/svg+xml" >

_rp_svg2.html

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+<object  data="rxnpath2.dot.svg" name="rxnpath" height=200% width=200%
+type="image/svg+xml" >

canteraSimulation 2.py

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+# this version updated by RHW in May 2008
+"""
+Batch reactor
+
+        +------------------------+
+        |                        |
+        |                        |
+        |  reactor      (T,V)    |
+        |                        |
+        |                        |
+        +------------------------+
+
+"""
+
+######## SETTINGS
+
+saveCSVever=False  # whether to save the [T,P,massfractions] profiles as CSV files (for MixMaster)
+saveCSV=3 # saveCSV is False or an integer saying how many steps to do between saves (1=save every step)
+
+if True:
+    ctifile='chem' # the .cti extension is added later
+    clearfigs=True
+    format='-'
+
+
+####### END OF SETTINGS
+
+
+import sys
+from Cantera import *
+from Cantera.Reactor import *
+from Cantera.Func import *
+from math import *
+import random
+import pylab
+import scipy
+from pylab import *
+from scipy import *
+from scipy.optimize import leastsq
+
+import time
+def prettyTime(seconds):
+	"""returns a string of the form HH:MM:SS when given a number of seconds"""
+	return time.strftime("%H:%M:%S",time.gmtime(seconds))
+
+
+# unit conversion factors
+mm = 0.001
+cm = 0.01
+hours = 60*60
+atm=101325
+
+# reset()  # reset Cantera (clear all cached data)
+
+
+# create a gas object
+gas = importPhase(ctifile+'.cti', 'chem')
+
+io2= gas.speciesIndex('O2(1)')
+assert io2==0, 'Was expecting O2(1) to be first species'
+maxtime=4*hours # seconds
+
+iTarget=gas.speciesIndex('C16H26O2(119)')
+
+fuelmassfracs="n-undecane(2):0.05, n-tridecane(3):0.19, SPC(4):0.11, n-hexadecane(5):0.25, SPC(6):0.12, n-nonadecane(7):0.18, n-heneicosane(8):0.10"
+gas.set(Y=fuelmassfracs)
+
+# Temperature
+temperature= 135 +273 # Kelvin
+#temperature=500
+gas.set(T=temperature)
+
+
+#The density of petroleum diesel is about 0.85 kg/l (7.09 lbs/gallon) en.wikipedia.org/wiki/Diesel
+density= 0.85*1000 # [kg/m3]
+gas.set(Rho=density)
+
+
+
+#  Oxygen concentration:
+# (doi: 10.1021/ie071481z ): At 25C and 1 atm of oxygen, O2 is sparsely 
+# soluble in octane and decane and its liquid-phase mole fractions were 
+# reported to be 2.05E-3 and 2.18E-3 respectively. Using this
+# data and the partial pressure of O2 used under the given
+# experimental conditions, the liquid-phase concentration of O2
+# was calculated by assuming Henry's Law behavior. 
+#  
+#  using van't Hoff eqn with C=1700K gives k(140C) = 4.896*k(298K)
+#  ie. concentration for same partial pressuer is ~5 times higher than at 298K
+#  so for Po2 = 0.2 atm at 140C we have mole fraction of roughly 2E-3.
+#
+# not sure what to do for diesel, so use the same!
+molefracO2=0.002
+
+
+
+def setOneMoleFrac(gas,index,molefrac):
+	molefracs=gas.moleFractions()
+	molefracs*=(1-molefrac)/(1-molefracs[index])
+	molefracs[index]=molefrac
+	gas.set(X=molefracs)
+
+setOneMoleFrac(gas,io2,molefracO2)
+
+# create a reactor
+reactor = Reactor(gas, volume = 1.0)
+# create a network
+sim = ReactorNet([reactor])  
+
+
+
+if saveCSV:
+    filehandle = open("MassFractionProfile.csv",'w')
+    output=['Time (s)','T','P']
+    output.extend(gas.speciesNames())
+    output.extend(['foo'])
+    writeCSV(filehandle, output)
+
+
+if sim.time()>0.0:
+    print "warning: t>0"
+sim.setInitialTime(0.0)
+
+
+def fuelmassfraction(gas):
+	"""gives the mass fraction of unreacted fuel 
+	   (components 1-7, because O2 is 0)"""
+	fraction=0
+	for i in range(1,8):
+		fraction+=gas.massFraction(i)
+	return fraction
+
+
+initialFuelMassFraction=fuelmassfraction(gas)
+def conversion(gas):
+	return 1-fuelmassfraction(gas)/initialFuelMassFraction
+
+steps=0
+
+# observed deposit formation is 8E-4 grams per gram of fuel
+finalConversion=8E-4
+
+while conversion(gas)<finalConversion and sim.time()<maxtime:
+    print "time: %.3gs (%s)\t frac used: %.2g"%(sim.time(),prettyTime(sim.time()),conversion(gas))
+
+    sim.step(maxtime)
+    steps+=1
+
+    setOneMoleFrac(gas,io2,molefracO2)
+
+
+
+    if saveCSV and steps%saveCSV:
+        output=[sim.time(), gas.temperature(), gas.pressure()]
+        #output.extend(gas.massFractions())
+        output.extend([gas.massFraction(i) for i in range(gas.nSpecies())])
+        output.extend([0.0])
+        writeCSV(filehandle, output)
+
+if saveCSV and not filehandle.closed: 
+    filehandle.flush()
+    filehandle.close()     
+
+simtime=sim.time()
+conversion=conversion(gas)
+
+print "(%d steps)\t"%steps,
+
+print "time (s)\t%.5g\t(%s)\tfrac used\t%.4g"%(simtime,prettyTime(simtime),conversion) 
+
+