Project 1 - Parsing NASA thermodynamic data
function code for extracting coefficents, species_name and local_temp for each species
function [coeffs,species_name,local_temp] = get_coeffs(fileID,i)
%To bring file pointer to intial position of file
frewind(fileID);
%specifying header line using TEXTSCAN
d = textscan(fileID,'%s',1,'delimiter','a', 'headerlines',i-1);
L = char(d{1});
%Extracting species name
species_name = strcat(L(1:7));
%Extracting local Temperatures
LT = L(49:75);
split = strsplit(LT,' ');
local_temp = str2double(split(1:3));
%Extracting Coefficients
fgetl(fileID);
L1 = fgetl(fileID); %line 1
L2 = fgetl(fileID); %line 2
L3 = fgetl(fileID); %line 3
%spliting coefficients from line strings
a1 = strfind(L1,'E');
a2 = strfind(L2,'E');
a3 = strfind(L3,'E');
%Extracting Coefficients from line1
c1 = str2double(L1(1:a1(1)+3));
c2 = str2double(L1(a1(1)+4:a1(2)+3));
c3 = str2double(L1(a1(2)+4:a1(3)+3));
c4 = str2double(L1(a1(3)+4:a1(4)+3));
c5 = str2double(L1(a1(4)+4:a1(5)+3));
from line2
c6 = str2double(L2(1:a2(1)+3));
c7 = str2double(L2(a2(1)+4:a2(2)+3));
c8 = str2double(L2(a2(2)+4:a2(3)+3));
c9 = str2double(L2(a2(3)+4:a2(4)+3));
c10 = str2double(L2(a2(4)+4:a2(5)+3));
from line3
c11 = str2double(L3(1:a3(1)+3));
c12 = str2double(L3(a3(1)+4:a3(2)+3));
c13 = str2double(L3(a3(2)+4:a3(3)+3));
c14 = str2double(L3(a3(3)+4:a3(4)+3));
coeffs = [c1 c2 c3 c4 c5 c6 c7 c8 c9 c10 c11 c12 c13 c14];
end
the coefficents are stored in array 'coeffs' which is the output to the main program
To find the enthalpy,entropy and specific heat
function [Cp,H,S] = find_properties(coeffs,temp,local_temp)
%Universal gas constant
R=8.14;
%HIGH-temperature coefficients
a = coeffs(1:7);
%LOW-temperature coefficients
b = coeffs(8:14);
%temperature
t = temp;
%calculating enthalpy, entropy and specific heats
for i = 1:length(temp)
%For HIGH-temperatures
if t(i) >= local_temp(3)
Cp(i) = R*(a(1) + a(2)*t(i) + a(3)*t(i)^2 + a(4)*t(i)^3 + a(5)*t(i)^4);
H(i) = R*t(i)*(a(1)+(a(2)*(t(i)/2))+(a(3)*(t(i)^2/3))+(a(4)*(t(i)^3)/4)+(a(5)*(t(i)^4)/5)+(a(6)/t(i)));
S(i) = R*(a(1)*log(t(i))+(a(2)*t(i))+(a(3)*(t(i)^2/2))+(a(4)*(t(i)^3)/3)+(a(5)*(t(i)^4)/4)+a(7));
%For LOW-temperatures
else
Cp(i) = R*(b(1) + b(2)*t(i) + b(3)*t(i)^2 + b(4)*t(i)^3 + b(5)*t(i)^4);
H(i) = R*t(i)*(b(1)+(b(2)*(t(i)/2))+(b(3)*(t(i)^2/3))+(b(4)*(t(i)^3)/4)+(b(5)*(t(i)^4)/5)+(b(6)/t(i)));
S(i) = R*((b(1)*log(t(i)))+(b(2)*t(i))+(b(3)*(t(i)^2/2))+(b(4)*(t(i)^3)/3)+(b(5)*(t(i)^4)/4)+b(7));
end
end
For calculating molecular weights of each species
function [Mol_weight] = molecularweight(species_name)
%Atoms and Atomic Weights
atoms = ['H','C','N','O','A'];
atomic_w = [1.008,12.0107,14.0067,15.9994,39.948];
%Calculating molecular weight of the species
Mol_weight = 0;
for i = 1:length(species_name)
for j = 1:length(atoms)
%Comparing Specie's name with atoms list
comp = strcmp(species_name(i),atoms(j));
if comp == 1 %true
%Adding atomic weight
Mol_weight = Mol_weight + atomic_w(j);
z = j;
break
end
end
%Checking integer numbers in specie's name
N = str2double(species_name(i));
if N>1
%Adding (atomic weight of atom * integer number-1)
Mol_weight = Mol_weight + atomic_w(z)*N-1 ;
end
end
end
Now main program
%PRAGRAM FOR FILE PARSING NASA THERMODYNAMIC DATA
close
clear
clc
%Reading NASA Thermodynamic data file
fileID = fopen('THERMO.dat','r');
%Finding no of lines in the data
for i=1:Inf
line= fgetl(fileID);
flag=strcmp(line,'END');
if(flag==1)
no_of_lines=i;
break
end
end
%Finding no of species in the data
no_of_species=(no_of_lines-6)/4;
k = no_of_species;
%Finding Global Temperature Range
%To bring file pointer to initial position of file
frewind(fileID);
File_Name = fgetl(fileID); %reading the first line
data = fgetl(fileID); %reading the second line
%spitting a string by a delimiter
split = strsplit(data,' ');
% conversion of string characters to numbers
global_temperatures = str2double(split(2:4));
%creating file directory for saving the plots
mkdir('Species');
%for loop for getting all species properties
for j = 1:no_of_species
i = (j-1)*4 + 6;
%Extracting coefficients, species name & Local Temperatures
[coeffs,species_name,local_temp] = get_coeffs(fileID,i);
%Finding Molecular Weight for each Species
[Mol_weight] = molecularweight(species_name);
%Displaying Molecular Weights in the command window
fprintf('Molecular Weight of %s = %famu n',species_name,Mol_weight)
%Calculating Thermodynamic Properties of the species
%Creating array of local temperature range
temp = linspace(local_temp(1),local_temp(2),100);
[Cp , H, S] = find_properties(coeffs,temp,local_temp);
%plotting Cp, Enthalpy and Entropy for the local temperature range
%Temp vs Specific Heat
figure(1)
hold on
plot(temp,Cp,'black','LineWidth',2)
title(species_name)
xlabel('Temperature [K]')
ylabel('Specific Heat [J/mol-K]')
grid on
%Temp vs Enthalpy
figure(2)
hold on
plot(temp,H,'r','LineWidth',2)
title(species_name)
xlabel('Temperature [K]')
ylabel('Enthalpy [J/Mol]')
grid on
%Temp vs Entropy
figure(3)
hold on
plot(temp,S,'b','LineWidth',2)
title(species_name)
xlabel('Temperature [K]')
ylabel('Entropy [J/Mol-K]')
grid on
%storing path of current directory
initial_folder = pwd;
%switching to the directory 'Species'
cd("Species");
%naming to directory
mkdir(species_name) %creating new result directory
cd(fullfile(species_name)); %switching to result directory
%saving figures to the result directory
saveas(figure(1),'Temperature_vs_Specific_heat.png');
saveas(figure(2),'Temperature_vs_Enthalpy.png');
saveas(figure(3),'Temperature_vs_Entropy.png');
%switching back to original directory
cd(initial_folder);
end
fclose(fileID);
molecular weights of each species
Molecular Weight of O = 15.999400amu nMolecular Weight of O2 = 46.998200amu nMolecular Weight of H = 1.008000amu nMolecular Weight of H2 = 2.024000amu nMolecular Weight of OH = 17.007400amu nMolecular Weight of H2O = 18.023400amu nMolecular Weight of HO2 = 48.006200amu nMolecular Weight of H2O2 = 49.022200amu nMolecular Weight of C = 12.010700amu nMolecular Weight of CH = 13.018700amu nMolecular Weight of CH2 = 14.034700amu nMolecular Weight of CH2(S) = 14.034700amu nMolecular Weight of CH3 = 15.042700amu nMolecular Weight of CH4 = 16.050700amu nMolecular Weight of CO = 28.010100amu nMolecular Weight of CO2 = 59.008900amu nMolecular Weight of HCO = 29.018100amu nMolecular Weight of CH2O = 30.034100amu nMolecular Weight of CH2OH = 31.042100amu nMolecular Weight of CH3O = 31.042100amu nMolecular Weight of CH3OH = 32.050100amu nMolecular Weight of C2H = 36.040100amu nMolecular Weight of C2H2 = 37.056100amu nMolecular Weight of C2H3 = 38.064100amu nMolecular Weight of C2H4 = 39.072100amu nMolecular Weight of C2H5 = 40.080100amu nMolecular Weight of C2H6 = 41.088100amu nMolecular Weight of CH2CO = 42.044800amu nMolecular Weight of HCCO = 41.028800amu nMolecular Weight of HCCOH = 42.036800amu nMolecular Weight of H2CN = 28.041400amu nMolecular Weight of HCN = 27.025400amu nMolecular Weight of HNO = 31.014100amu nMolecular Weight of N = 14.006700amu nMolecular Weight of NNH = 29.021400amu nMolecular Weight of N2O = 57.019500amu nMolecular Weight of NH = 15.014700amu nMolecular Weight of NH2 = 16.030700amu nMolecular Weight of NH3 = 17.038700amu nMolecular Weight of NO = 30.006100amu nMolecular Weight of NO2 = 61.004900amu nMolecular Weight of HCNO = 43.024800amu nMolecular Weight of HOCN = 43.024800amu nMolecular Weight of HNCO = 43.024800amu nMolecular Weight of NCO = 42.016800amu nMolecular Weight of CN = 26.017400amu nMolecular Weight of HCNN = 41.032100amu nMolecular Weight of N2 = 41.020100amu nMolecular Weight of AR = 39.948000amu nMolecular Weight of C3H8 = 55.114800amu nMolecular Weight of C3H7 = 54.106800amu nMolecular Weight of CH3CHO = 44.060800amu nMolecular Weight of CH2CHO = 43.052800amu n>> *couldnt take the screenshot of the command window as the results came in a horizontal way
Screenshot of where all folders are saved
plots for O2
