def __init__(self,temperatureX):
self.temperatureValue=temperatureX
PyChemTB.gererateInputFile( reactants=[#('CH4',0),
#('CO',0.0),
#('CO2',0.15),
#('H2',0.2),
('N2',0.7895),
('NH3',0.0003),
('NO',0.0002),
('O2',0.06),
('CO2',0.15)], # Reactant (mole fraction)
temperature = temperatureX, # Temperature(K)
pressure = 1 , # Pressure (bar)
velocity=75.0,
viscosity=0.0,
reactorDiameter=3.2,
endPosition=45.0,
startPosition=0.0 ,
endTime = 0.05 , # End Time (sec)
tempFile="testForResiTime.inp")
fraction_NO_Detail_Reaction,fraction_NH3_Detail_Reaction,residentTimeDetail=getMolesFractions(
os.path.join(currentDir,"chem_add_ITL.inp"),
os.path.join(currentDir, "testForResiTime.inp"))
f_NO_Detail=interp1d(residentTimeDetail.values,fraction_NO_Detail_Reaction.values,kind='linear',fill_value="extrapolate")
f_NH3_Detail=interp1d(residentTimeDetail.values,fraction_NH3_Detail_Reaction.values,kind='linear',fill_value="extrapolate")
self.comparationListTime = np.linspace(residentTimeDetail.values[0],residentTimeDetail.values[-1],num=20,endpoint=True )
self.comparationList_NO_Detail = f_NO_Detail(self.comparationListTime)
self.comparationList_NH3_Detail = f_NH3_Detail(self.comparationListTime)
def resultWithDetailReaction(self):
self.NH3_EndPoint_Detail_Temp=[]
self.NO_EndPoint_Detail_Temp=[]
for IterAddConctrt in self.listAdd:
for temperatureIter in self.temperatureListX:
PyChemTB.gererateInputFile( reactants=[('N2',0.7895-IterAddConctrt),(self.speciesAdd,IterAddConctrt),
('NH3',0.0003),
('NO',0.0002),('O2',0.06),('CO2',0.15)], # Reactant (mole fraction)
temperature = temperatureIter, # Temperature(K)
pressure = 1 , # Pressure (bar)
velocity=75.0,
viscosity=0.0,
reactorDiameter=3.2,
endPosition=45.0,
startPosition=0.0 ,
endTime = 0.05 , # End Time (sec)
tempFile="test.inp")
fraction_NO_Detail_Reaction_Temp,fraction_NH3_Detail_Reaction_Temp,_=getMolesFractions(
os.path.join(currentDir,"chem_add_ITL.inp"),
os.path.join(currentDir, "test.inp"))
self.NH3_EndPoint_Detail_Temp.append(fraction_NH3_Detail_Reaction_Temp.iloc[-1]/fraction_NH3_Detail_Reaction_Temp.iloc[0])
self.NO_EndPoint_Detail_Temp.append(fraction_NO_Detail_Reaction_Temp.iloc[-1]/fraction_NO_Detail_Reaction_Temp.iloc[0])
with open(self.speciesAdd+"logFile.txt",'a+') as stream:
stream.write("Additive:{0:g} ,temperture:{1:g} | Fraction EndPoint {2:g} Fraction StartPoint {3:g} \n".format(
IterAddConctrt,temperatureIter, fraction_NO_Detail_Reaction_Temp.iloc[-1],fraction_NO_Detail_Reaction_Temp.iloc[0]))
self.NH3_EndPoint_Detail_Temp_Np=np.array(self.NH3_EndPoint_Detail_Temp)
self.NO_EndPoint_Detail_Temp_Np=np.array(self.NO_EndPoint_Detail_Temp)
self.C_NO_Detail=self.NO_EndPoint_Detail_Temp_Np.reshape(len(self.listAdd),len(self.temperatureListX))
def getMolesFractions(machanismInp,expParameterInp):
if os.path.exists(tempDir):
clearDir(tempDir)
else:
os.makedirs(tempDir)
PyChemTB.generateBatFile(machanismInp,expParameterInp,tempDir,"DeNOxExp.bat")
process=subprocess.Popen(os.path.join(tempDir,"DeNOxExp.bat"), cwd=tempDir, stdout=subprocess.PIPE, stderr=subprocess.PIPE)
stdout, stderr = process.communicate()
if process.returncode != 0:
print(stdout)
print(stderr)
quit()
if os.path.exists(os.path.join(tempDir,"CKSoln_solution_no_1.csv")):
resultFileChemkin=os.path.join(tempDir,"CKSoln_solution_no_1.csv")
if os.path.exists(os.path.join(tempDir,"CKSoln_solution_no_1_1.csv")):
resultFileChemkin=os.path.join(tempDir,"CKSoln_solution_no_1_1.csv")
fraction_NO,fraction_NH3,residentTime=PyChemTB.postProcess(resultFile=resultFileChemkin)
return fraction_NO,fraction_NH3,residentTime
def resultWithDetailReaction(self):
self.NH3_AllPoint_Detail_Temp_cmprList=[]
self.NO_AllPoint_Detail_Temp_cmprList=[]
self.NH3_EndPoint_Detail_Temp=[]
self.NO_EndPoint_Detail_Temp=[]
for temperatureIter in self.temperatureListX:
PyChemTB.gererateInputFile( reactants=[#('CH4',0),
#('CO',0.0),
#('CO2',0.15),
#('H2',0.2),
('N2',0.7895),
('NH3',0.0003),
('NO',0.0002),
('O2',0.06),
('CO2',0.15)], # Reactant (mole fraction)
temperature = temperatureIter, # Temperature(K)
pressure = 1 , # Pressure (bar)
velocity=75.0,
viscosity=0.0,
reactorDiameter=3.2,
endPosition=45.0,
startPosition=0.0 ,
endTime = 0.05 , # End Time (sec)
tempFile="test.inp")
fraction_NO_Detail_Reaction_Temp,fraction_NH3_Detail_Reaction_Temp,residentTimeDetail_Temp=getMolesFractions(
os.path.join(currentDir,"chem_add_ITL.inp"),
os.path.join(currentDir, "test.inp"))
f_NO_Detail=interp1d(residentTimeDetail_Temp.values,fraction_NO_Detail_Reaction_Temp.values,kind='linear',fill_value="extrapolate")
f_NH3_Detail=interp1d(residentTimeDetail_Temp.values,fraction_NH3_Detail_Reaction_Temp.values,kind='linear',fill_value="extrapolate")
self.comparationListTime = np.linspace(residentTimeDetail_Temp.values[0],residentTimeDetail_Temp.values[-1],num=self.timeListNumber,endpoint=True )
comparationList_NO_Detail_1T = f_NO_Detail(self.comparationListTime)
comparationList_NH3_Detail_1T = f_NH3_Detail(self.comparationListTime)
self.NH3_AllPoint_Detail_Temp_cmprList=np.hstack((self.NH3_AllPoint_Detail_Temp_cmprList,comparationList_NH3_Detail_1T))
self.NO_AllPoint_Detail_Temp_cmprList=np.hstack((self.NO_AllPoint_Detail_Temp_cmprList,comparationList_NO_Detail_1T))
self.NH3_EndPoint_Detail_Temp.append(fraction_NH3_Detail_Reaction_Temp.iloc[-1])
self.NO_EndPoint_Detail_Temp.append(fraction_NO_Detail_Reaction_Temp.iloc[-1])
def difference_Overall_Detail(self,Coefficient,draw=False):
PyChemTB.generateChemInput(Coefficient[0],Coefficient[1],Coefficient[2],
Coefficient[3],Coefficient[4],Coefficient[5],
tempFile=os.path.join(currentDir,"ChemInput_OverallReaction.inp"))
fraction_NO_Overall_Reaction,fraction_NH3_Overall_Reaction,residentTimeOverall=getMolesFractions(
#"G:\SNCR\SNCR\chem_add_ITL.inp",
os.path.join(currentDir,"ChemInput_OverallReaction.inp"),
os.path.join(currentDir, "testForResiTime.inp"))
# print(fraction_NO_Overall_Reaction.ilpoc[])
f_NO_Overall=interp1d(residentTimeOverall.values,fraction_NO_Overall_Reaction.values,kind='linear',fill_value="extrapolate")
f_NH3_Overall=interp1d(residentTimeOverall.values,fraction_NH3_Overall_Reaction.values,kind='linear',fill_value="extrapolate")
self.comparationList_NO_Overall = f_NO_Overall(self.comparationListTime)
self.comparationList_NH3_Overall = f_NH3_Overall(self.comparationListTime)
self.diff2_NO = ((self.comparationList_NO_Detail-self.comparationList_NO_Overall)/fraction_NO_Overall_Reaction[0])**2
self.diff2_NH3 = ((self.comparationList_NH3_Detail-self.comparationList_NH3_Overall)/fraction_NH3_Overall_Reaction[0])**2
currentTime = time.strftime("%Y%m%d_%H%M%S")
df=pd.DataFrame(data={'Time':self.comparationListTime})
df1=pd.DataFrame(data={'NO_Overall':self.comparationList_NO_Overall,'NO_Detail':self.comparationList_NO_Detail})
df2=pd.DataFrame(data={'NH3_Overall':self.comparationList_NH3_Overall,'NH3_Detail':self.comparationList_NH3_Detail})
df3=pd.DataFrame(data={"Err_NO":self.diff2_NO,"Err_NH3":self.diff2_NH3})
dfToWrite=pd.concat([df,df1,df2,df3], axis=1)
dfToWrite.to_csv("DataAnalyse\\OverallForOneT\\"+str(self.temperatureValue)+"K"+"ResultOverallCompare.csv")
if(draw):
plt.figure()
pic01=plt.plot(self.comparationListTime,self.comparationList_NO_Overall/self.comparationList_NO_Overall[0],'^',
self.comparationListTime,self.comparationList_NO_Detail/self.comparationList_NO_Detail[0],'-.',
self.comparationListTime,self.comparationList_NH3_Overall/self.comparationList_NH3_Overall[0],'v',
self.comparationListTime,self.comparationList_NH3_Detail/self.comparationList_NH3_Detail[0],'--',
)
plt.xlabel('ResidentTime',fontsize='large')
plt.ylabel('Fraction out/ Fraction in',fontsize='large')
plt.title("De NOx Result with Temperature {0:.2f}K".format(self.temperatureValue))
plt.legend(["NO: Overall Reaction","NO: Detail Reaction",
"NH3: Overall Reaction","NH3: Detail Reaction"])
plt.subplots_adjust(left=0.18, wspace=0.25, hspace=0.25,
bottom=0.13, top=0.91)
plt.savefig(os.path.join(ImageResult,currentTime+'NH3NO.png'))
plt.figure()
pic02=plt.plot(self.comparationListTime,self.diff2_NO,'--',
self.comparationListTime,self.diff2_NH3,'-.',
#residentTimeOverall,fraction_NH3_Overall_Reaction,'v',
#residentTimeDetail,fraction_NH3_Detail_Reaction,'^',
)
plt.xlabel('ResidentTime',fontsize='large')
plt.ylabel('Fraction out/ Fraction in',fontsize='large')
plt.title("Errors with Temperature {0:.2f}K".format(self.temperatureValue))
plt.legend(["NO Errors between Overall Reaction Detail Reaction",
"NH3 Errors between Overall Reaction Detail Reaction"])
plt.subplots_adjust(left=0.18, wspace=0.25, hspace=0.25,
bottom=0.13, top=0.91)
plt.savefig(os.path.join(ImageResult,currentTime+'Err.png'))
return (2*self.diff2_NO.mean()+self.diff2_NH3.mean())/3
def Detail_Overall_withAdd(self,coeficientAddDict,funEmploye=1,draw=False):
self.NH3_EndPoint_Overall=[]
self.NO_EndPoint_Overall=[]
coefAdd=coeficientAddDict[self.speciesAdd]
for IterAddConctrt in self.listAdd:
for temperatureIter in self.temperatureListX:
if funEmploye==1:
temperatureShift=coefAdd[0]*np.log(coefAdd[1]*IterAddConctrt+1)
else:
temperatureShift=coefAdd[0]*IterAddConctrt/(coefAdd[1]+IterAddConctrt)
temperatureIter+=temperatureShift
PyChemTB.gererateInputFile( reactants=[('N2',0.7895-IterAddConctrt),(self.speciesAdd,IterAddConctrt),
('NH3',0.0003),
('NO',0.0002),('O2',0.06),('CO2',0.15)], # Reactant (mole fraction)
temperature = temperatureIter, # Temperature(K)
pressure = 1 , # Pressure (bar)
velocity=75.0,
viscosity=0.0,
reactorDiameter=3.2,
endPosition=45.0,
startPosition=0.0 ,
endTime = 0.05 , # End Time (sec)
tempFile="test.inp")
if temperatureIter<1200:
Coeficients=[40609356.32837867,4.591567103723157,59293.190204797174,
1.2500592750801196e+48,0.2384295271582183,227638.0184552551]
if temperatureIter>=1200:
Coeficients=[2.1489719679116273,3.6556482376087636,14.912031071151327,
10.977243831448774,3.883371131587305,26418.321246185045]
PyChemTB.generateChemInput(#1.49e19,0,3.6e5,1.2e15,0,3.4e5,
Coeficients[0],Coeficients[1],Coeficients[2],Coeficients[3],Coeficients[4],Coeficients[5],
tempFile=os.path.join(currentDir,"ChemInput_OverallReaction.inp"))
fraction_NO_Overall_Reaction,fraction_NH3_Overall_Reaction,residentTimeOverall=getMolesFractions(
#"G:\SNCR\SNCR\chem_add_ITL.inp",
os.path.join(currentDir,"ChemInput_OverallReaction.inp"),
os.path.join(currentDir, "test.inp"))
with open(self.speciesAdd+"{0:g}logFile.txt".format(funEmploye),'a+') as stream:
stream.write("Additive:{0:g} ,temperture:{1:g} | Fraction EndPoint {2:g} Fraction StartPoint {3:g} \n".format(
IterAddConctrt,temperatureIter, fraction_NO_Overall_Reaction.iloc[-1],fraction_NO_Overall_Reaction.iloc[0]))
self.NH3_EndPoint_Overall.append(fraction_NH3_Overall_Reaction.iloc[-1]/fraction_NH3_Overall_Reaction.iloc[0])
self.NO_EndPoint_Overall.append(fraction_NO_Overall_Reaction.iloc[-1]/fraction_NO_Overall_Reaction.iloc[0])
self.NO_EndPoint_Overall_Temp_Np=np.array(self.NO_EndPoint_Overall)
self.C_NO_overall=self.NO_EndPoint_Overall_Temp_Np.reshape(len(self.listAdd),len(self.temperatureListX))
d={self.speciesAdd+'Overall':self.NO_EndPoint_Overall_Temp_Np,self.speciesAdd+'Detail':self.NO_EndPoint_Detail_Temp_Np}
df=pd.DataFrame(data=d)
df1=pd.DataFrame(data={"temperatureListX":self.temperatureListX})
df2=pd.DataFrame(data={self.speciesAdd+"listAdd":self.listAdd})
dfForAdditive=pd.concat([df,df1,df2], axis=1)
dfForAdditive.to_csv("DataAnalyse\\Additive\\"+self.speciesAdd+"ResultAdditiveCompare{0:g}.csv".format(funEmploye))
if(draw):
currentTime = time.strftime("%Y%m%d_%H%M%S")
plt.figure()
symbolOverall=['o','v','^','<','>']
symbolDetail=['.-','--',':','.--','-']
for ithAdd in np.arange(len(self.C_NO_Detail)):
plt.plot(self.temperatureListX,self.C_NO_Detail[ithAdd],symbolDetail[ithAdd%14])
plt.plot(self.temperatureListX,self.C_NO_overall[ithAdd],symbolOverall[ithAdd%14])
plt.ylabel("[NO](out)/[NO](in)")
plt.xlabel("Temperature ($^\circ$C)")
plt.savefig(os.path.join(ImageResult,self.speciesAdd+currentTime+'DeNOx.png'))
plt.show()
def difference_Overall_Detail_temperature(self,CoeficientsForM,draw=False):
self.NH3_EndPoint_Overall=[]
self.NO_EndPoint_Overall=[]
self.NH3_AllPoint_Overall_Temp_cmprList=[]
self.NO_AllPoint_Overall_Temp_cmprList=[]
for IterAddConctrt in self.listAdd:
for temperatureIter in self.temperatureListX:
PyChemTB.gererateInputFile( reactants=[('N2',0.7895-IterAddConctrt),(self.speciesAdd,IterAddConctrt),
('NH3',0.0003),
('NO',0.0002),('O2',0.06),('CO2',0.15)], # Reactant (mole fraction)
temperature = temperatureIter, # Temperature(K)
pressure = 1 , # Pressure (bar)
velocity=75.0,
viscosity=0.0,
reactorDiameter=3.2,
endPosition=45.0,
startPosition=0.0 ,
endTime = 0.05 , # End Time (sec)
tempFile="test.inp")
if temperatureIter<1200:
Coeficients=[40609356.32837867,4.591567103723157,59293.190204797174,
1.2500592750801196e+48,0.2384295271582183,227638.0184552551]
if temperatureIter>=1200:
Coeficients=[2.1489719679116273,3.6556482376087636,14.912031071151327,
10.977243831448774,3.883371131587305,26418.321246185045]
PyChemTB.generateChemInput(#1.49e19,0,3.6e5,1.2e15,0,3.4e5,
Coeficients[0],Coeficients[1],Coeficients[2],Coeficients[3],Coeficients[4],Coeficients[5],
tempFile=os.path.join(currentDir,"ChemInput_OverallReaction.inp"),
withAdditive=True,speciesAdd=self.speciesAdd,enhenceFactor=CoeficientsForM)
fraction_NO_Overall_Reaction,fraction_NH3_Overall_Reaction,residentTimeOverall=getMolesFractions(
#"G:\SNCR\SNCR\chem_add_ITL.inp",
os.path.join(currentDir,"ChemInput_OverallReaction.inp"),
os.path.join(currentDir, "test.inp"))
f_NO_Overall=interp1d(residentTimeOverall.values,fraction_NO_Overall_Reaction.values,kind='linear',fill_value="extrapolate")
f_NH3_Overall=interp1d(residentTimeOverall.values,fraction_NH3_Overall_Reaction.values,kind='linear',fill_value="extrapolate")
comparationList_NO_Overall_1T = f_NO_Overall(self.comparationListTime)
comparationList_NH3_Overall_1T = f_NH3_Overall(self.comparationListTime)
self.NH3_AllPoint_Overall_Temp_cmprList=np.hstack((self.NH3_AllPoint_Overall_Temp_cmprList,comparationList_NH3_Overall_1T))
self.NO_AllPoint_Overall_Temp_cmprList=np.hstack((self.NO_AllPoint_Overall_Temp_cmprList,comparationList_NO_Overall_1T))
self.NH3_EndPoint_Overall.append(fraction_NH3_Overall_Reaction.iloc[-1])
self.NO_EndPoint_Overall.append(fraction_NO_Overall_Reaction.iloc[-1])
'''
print("NH3 Detail: {} \n".format(self.NH3_AllPoint_Detail_Temp_cmprList))
print("NH3 Overal: {} \n".format(self.NH3_AllPoint_Overall_Temp_cmprList))
print("NO Detail: {} \n".format(self.NO_AllPoint_Detail_Temp_cmprList))
print("NO Overal: {} \n".format(self.NO_AllPoint_Overall_Temp_cmprList))
print("Temperature list：{} \n".format(self.temperatureListX))
'''
diff_NH3=((self.NH3_AllPoint_Detail_Temp_cmprList-self.NH3_AllPoint_Overall_Temp_cmprList)/fraction_NH3_Overall_Reaction.iloc[0])**2
diff_NO=((self.NO_AllPoint_Detail_Temp_cmprList-self.NO_AllPoint_Overall_Temp_cmprList)/fraction_NO_Overall_Reaction.iloc[0])**2
if(draw):
currentTime = time.strftime("%Y%m%d_%H%M%S")
plt.figure()
plt.plot(self.temperatureListX,self.NH3_EndPoint_Detail_Temp/fraction_NH3_Overall_Reaction.iloc[0],'--',self.temperatureListX,self.NH3_EndPoint_Overall/fraction_NH3_Overall_Reaction.iloc[0],'^')
plt.xlabel('Temperature/K',fontsize='large')
plt.ylabel('Fraction out/ Fraction in',fontsize='large')
plt.title("Concentration of NH3 at Endpoint of Reactor",fontsize='large')
plt.legend(["NH3: Detail Reaction","NH3: Overall Reaction"],fontsize='large')
plt.subplots_adjust(left=0.18, wspace=0.25, hspace=0.25,
bottom=0.13, top=0.91)
plt.savefig(os.path.join(ImageResult,currentTime+'NH3EndPoint.png'))
plt.figure()
plt.plot(self.temperatureListX,self.NO_EndPoint_Detail_Temp/fraction_NO_Overall_Reaction.iloc[0],'-.',self.temperatureListX,self.NO_EndPoint_Overall/fraction_NO_Overall_Reaction.iloc[0],'v')
plt.xlabel('Temperature/K',fontsize='large')
plt.ylabel('Fraction out/ Fraction in',fontsize='large')
plt.title("Concentration of NO at Endpoint of Reactor",fontsize='large')
plt.legend(["NO: Detail Reaction","NO: Overall Reaction"],fontsize='large')
plt.subplots_adjust(left=0.18, wspace=0.25, hspace=0.25,
bottom=0.13, top=0.91)
plt.savefig(os.path.join(ImageResult,currentTime+'NOEndPoint.png'))
return (diff_NH3.mean()+2*diff_NO.mean())/3
def difference_Overall_Detail_temperature(self,Coeficients,draw=False):
self.NH3_EndPoint_Overall=[]
self.NO_EndPoint_Overall=[]
self.NH3_AllPoint_Overall_Temp_cmprList=[]
self.NO_AllPoint_Overall_Temp_cmprList=[]
for temperatureIter in self.temperatureListX:
PyChemTB.gererateInputFile( reactants=[#('CH4',0),
#('CO',0.0),
#('CO2',0.15),
#('H2',0.2),
('N2',0.7895),
('NH3',0.0003),
('NO',0.0002),
('O2',0.06),
('CO2',0.15)], # Reactant (mole fraction)
temperature = temperatureIter, # Temperature(K)
pressure = 1 , # Pressure (bar)
velocity=75.0,
viscosity=0.0,
reactorDiameter=3.2,
endPosition=45.0,
startPosition=0.0 ,
endTime = 0.05 , # End Time (sec)
tempFile="test.inp")
#for the plot
'''
if temperatureIter<1200:
Coeficients=[40609356.32837867,4.591567103723157,59293.190204797174,
1.2500592750801196e+48,0.2384295271582183,227638.0184552551]
if temperatureIter>=1200:
Coeficients=[2.1489719679116273,3.6556482376087636,14.912031071151327,
10.977243831448774,3.883371131587305,26418.321246185045]
'''
PyChemTB.generateChemInput(#1.49e19,0,3.6e5,1.2e15,0,3.4e5,
Coeficients[0],Coeficients[1],Coeficients[2],Coeficients[3],Coeficients[4],Coeficients[5],
tempFile=os.path.join(currentDir,"ChemInput_OverallReaction.inp"))
fraction_NO_Overall_Reaction,fraction_NH3_Overall_Reaction,residentTimeOverall=getMolesFractions(
#"G:\SNCR\SNCR\chem_add_ITL.inp",
os.path.join(currentDir,"ChemInput_OverallReaction.inp"),
os.path.join(currentDir, "test.inp"))
f_NO_Overall=interp1d(residentTimeOverall.values,fraction_NO_Overall_Reaction.values,kind='linear',fill_value="extrapolate")
f_NH3_Overall=interp1d(residentTimeOverall.values,fraction_NH3_Overall_Reaction.values,kind='linear',fill_value="extrapolate")
comparationList_NO_Overall_1T = f_NO_Overall(self.comparationListTime)
comparationList_NH3_Overall_1T = f_NH3_Overall(self.comparationListTime)
self.NH3_AllPoint_Overall_Temp_cmprList=np.hstack((self.NH3_AllPoint_Overall_Temp_cmprList,comparationList_NH3_Overall_1T))
self.NO_AllPoint_Overall_Temp_cmprList=np.hstack((self.NO_AllPoint_Overall_Temp_cmprList,comparationList_NO_Overall_1T))
self.NH3_EndPoint_Overall.append(fraction_NH3_Overall_Reaction.iloc[-1])
self.NO_EndPoint_Overall.append(fraction_NO_Overall_Reaction.iloc[-1])
'''
print("NH3 Detail: {} \n".format(self.NH3_AllPoint_Detail_Temp_cmprList))
print("NH3 Overal: {} \n".format(self.NH3_AllPoint_Overall_Temp_cmprList))
print("NO Detail: {} \n".format(self.NO_AllPoint_Detail_Temp_cmprList))
print("NO Overal: {} \n".format(self.NO_AllPoint_Overall_Temp_cmprList))
print("Temperature list：{} \n".format(self.temperatureListX))
'''
diff_NH3=((self.NH3_AllPoint_Detail_Temp_cmprList-self.NH3_AllPoint_Overall_Temp_cmprList)/fraction_NH3_Overall_Reaction.iloc[0])**2
diff_NO=((self.NO_AllPoint_Detail_Temp_cmprList-self.NO_AllPoint_Overall_Temp_cmprList)/fraction_NO_Overall_Reaction.iloc[0])**2
if(draw):
currentTime = time.strftime("%Y%m%d_%H%M%S")
plt.figure()
plt.plot(self.temperatureListX,self.NH3_EndPoint_Detail_Temp/fraction_NH3_Overall_Reaction.iloc[0],'--',self.temperatureListX,self.NH3_EndPoint_Overall/fraction_NH3_Overall_Reaction.iloc[0],'^')
plt.xlabel('Temperature/K',fontsize='large')
plt.ylabel('Fraction out/ Fraction in',fontsize='large')
plt.title("Concentration of NH3 at Endpoint of Reactor",fontsize='large')
plt.legend(["NH3: Detail Reaction","NH3: Overall Reaction"],fontsize='large')
plt.subplots_adjust(left=0.18, wspace=0.25, hspace=0.25,
bottom=0.13, top=0.91)
plt.savefig(os.path.join(ImageResult,currentTime+'NH3EndPoint.png'))
plt.figure()
plt.plot(self.temperatureListX,self.NO_EndPoint_Detail_Temp/fraction_NO_Overall_Reaction.iloc[0],'-.',self.temperatureListX,self.NO_EndPoint_Overall/fraction_NO_Overall_Reaction.iloc[0],'v')
plt.xlabel('Temperature/K',fontsize='large')
plt.ylabel('Fraction out/ Fraction in',fontsize='large')
plt.title("Concentration of NO at Endpoint of Reactor",fontsize='large')
plt.legend(["NO: Detail Reaction","NO: Overall Reaction"],fontsize='large')
plt.subplots_adjust(left=0.18, wspace=0.25, hspace=0.25,
bottom=0.13, top=0.91)
plt.savefig(os.path.join(ImageResult,currentTime+'NOEndPoint.png'))
#----------3D Plot---------------#
fig = plt.figure()
ax3d = Axes3D(fig)
df=pd.DataFrame(data={'NO_Detail':self.NO_AllPoint_Detail_Temp_cmprList,'NH3_Detail':self.NH3_AllPoint_Detail_Temp_cmprList})
df1=pd.DataFrame(data={'NO_Overall':self.NO_AllPoint_Overall_Temp_cmprList,'NH3_Overall':self.NH3_AllPoint_Overall_Temp_cmprList})
df2=pd.DataFrame(data={'Time':self.comparationListTime})
df3=pd.DataFrame(data={'temperature':self.temperatureListX})
dfToWrite=pd.concat([df,df1,df2,df3], axis=1)
dfToWrite.to_csv("DataAnalyse\\OverallReactionForAllT\\ResultOverallCompareForAllTemperatureNewData.csv")
C_NO_Detail=self.NO_AllPoint_Detail_Temp_cmprList.reshape(-1,self.timeListNumber)/fraction_NO_Overall_Reaction.iloc[0]
time3DIndex,temperature3DIndex=np.meshgrid(self.comparationListTime,self.temperatureListX)
ax3d.plot_surface(time3DIndex,temperature3DIndex, C_NO_Detail, rstride=1, cstride=1, cmap=plt.cm.spring,alpha=0.8)
C_NO_Overall=self.NO_AllPoint_Overall_Temp_cmprList.reshape(-1,self.timeListNumber)/fraction_NO_Overall_Reaction.iloc[0]
ax3d.scatter( time3DIndex,temperature3DIndex, C_NO_Overall, c='b',marker='*')
ax3d.set_xlabel('Residence Time/s')
ax3d.set_ylabel('Temperature/K')
ax3d.set_zlabel('NO out/NO in')
plt.show()
fig = plt.figure()
ax3d = Axes3D(fig)
C_NH3_Detail=self.NH3_AllPoint_Detail_Temp_cmprList.reshape(-1,self.timeListNumber)/fraction_NH3_Overall_Reaction.iloc[0]
time3DIndex,temperature3DIndex=np.meshgrid(self.comparationListTime,self.temperatureListX)
ax3d.plot_surface(time3DIndex,temperature3DIndex, C_NH3_Detail, rstride=1, cstride=1, cmap=plt.cm.spring,alpha=0.8)
C_NH3_Overall=self.NH3_AllPoint_Overall_Temp_cmprList.reshape(-1,self.timeListNumber)/fraction_NH3_Overall_Reaction.iloc[0]
ax3d.scatter( time3DIndex,temperature3DIndex, C_NH3_Overall, c='b',marker='*')
ax3d.set_xlabel('Residence Time/s')
ax3d.set_ylabel('Temperature/K')
ax3d.set_zlabel('NH3 out/NH3 in')
plt.show()
return (diff_NH3.mean()+2*diff_NO.mean())/3
cNH3 = NSR * cNO
for concentrationIter in concentrationList:
for temperatureIter in temperatureListX:
cH2Add = concentrationIter * GasCompent[0]
cCOAdd = concentrationIter * GasCompent[1]
cCO2 = concentrationIter * GasCompent[2] + 0.15
cCH4Add = concentrationIter * GasCompent[3]
PyChemTB.gererateInputFile(
reactants=[
('N2',
1 - cCOAdd - cCO2 - cH2Add - cCH4Add - cNH3 - cNO - cO2),
('CO', cCOAdd), ('CO2', cCO2), ('H2', cH2Add),
('CH4', cCH4Add), ('NH3', cNH3), ('NO', cNO), ('O2', cO2)
], # Reactant (mole fraction)
temperature=temperatureIter, # Temperature(K)
pressure=1, # Pressure (bar)
velocity=75.0,
viscosity=0.0,
reactorDiameter=3.2,
endPosition=45.0,
startPosition=0.0,
endTime=0.05, # End Time (sec)
tempFile="test.inp")
fraction_NO_Detail_Reaction_Temp, fraction_NH3_Detail_Reaction_Temp, _ = getMolesFractions(
os.path.join(currentDir, "chem_add_ITL.inp"),
os.path.join(currentDir, "test.inp"))
NO_EndPoint_Detail_Temp.append(
fraction_NO_Detail_Reaction_Temp.iloc[-1] /
fraction_NO_Detail_Reaction_Temp.iloc[0])