Challenge

MATLAB program for Parsing NASA thermodynamic data

MMd Osama18 Dec 2020

AIM: To write a MATLAB program to parse the NASAs thermodynamic data file and obtain the required objectives.

OBJECTIVE: The objectives are shown below,

Write a MATLAB program that will extract fourteen coefficients and calculates the enthalpy, specific heat, and entropy for all the species in the given data file.
Determine the molecular weight of each individual species.
Plot the specific heat, enthalpy, and entropy for the local temperature range (low temperature, and high temperature) specific for each individual species.
Save each plot as an image with the appropriate name and collect it in a file

INTRODUCTION:

File Parsing: According to formal grammar rules, parsing, syntax analysis is a method of examining a string of symbols, either in computer languages, natural language, or data structures. The term parsing originates from the Latin term pars (orationis), representing part (of speech). In computational linguistics, the word refers to the formal analysis by a computer of a sentence or another string of terms into its elements, resulting in a parse tree presenting their syntactic relation, which may also contain semantic and other information. Some parsing algorithms may create a parse forest or record of parse trees for a syntactically ambiguous input.

Parsing a file means reading in a data stream of some sort and building an in-memory model of that data's semantic content. This points at helping to perform some change in the data.

NASA Thermodynamic File: NASA thermodynamics file is the THERMO.dat file in which there are temperature ranges, and 53 species are given in these data, and each species contains 14 coefficients and temperature ranges. We have to parse these 14 coefficients to find Specific heat, Entropy, and Enthalpy using the formula as shown below,

MOLECULAR WEIGHT: In simple words, the total mass available in the one-unit moles of a chemical substance is generally represented or indicated by the term molecular weight. We know that the molecular weight of a chemical compound is equivalent to the sum of each individual chemical element present on it with its proper number. For example, the molecular weight of water (H2O) is equivalent to the sum of the molecular weight of one oxygen, and the molecular weight of two hydrogens.

MATLAB PROGRAM:

MATLAB program for the function of Specific heat (Cp):

function  Cp = specific_heat_function(a1,a2,a3,a4,a5,a8,a9,a10,a11,a12,Temp,R,Global_Medium_temp)
%Compare the temperature with Global Temperatures, if the temperature is
%less than 1000, then we need to use following condition:
if  T <= Global_Medium_temp
    Cp = R*(a8 + (a9*T) + (a10*(T).^2) + (a11*(T).^3) + (a12*(T).^4)); 
%Compare the temperature with Global Temperatures, if the temperature is
%higher than 1000, then we need to use following condition:
else
    Cp = R*(a1 + (a2*T) + (a3*(T).^2) + (a4*(T).^3) + (a5*(T).^4));
end

MATLAB program for the function of Enthalpy (H):

function H = enthalpy_function(a1,a2,a3,a4,a5,a6,a8,a9,a10,a11,a12,a13,T,R,Global_Medium_temp)
%Compare the temperature with Global Temperatures, if the temperature is
%less than 1000, then we need to use following condition:
 if T <= Global_Medium_temp
        H = R*T.*(a8 + ((a9*T)/2) + ((a10*(T).^2)/3) + ((a11*(T).^3)/4) + ((a12*(T).^4)/5) +((a13./T)));
 %Compare the temperature with Global Temperatures, if the temperature is
%higher than 1000, then we need to use following condition:
 else
     H = R*T.*(a1 + ((a2*T)/2) + ((a3*(T).^2)/3) + ((a4*(T).^3)/4) + ((a5*(T).^4)/5) +((a6./T)));
end

MATLAB program for the function of Entropy (H):

function S = entropy_function(a1,a2,a3,a4,a5,a7,a8,a9,a10,a11,a12,a14,T,R,Global_Medium_temp)
%Compare the temperature with Global Temperatures, if the temperature is
%less than 1000, then we need to use following condition:
   if T <= Global_Medium_temp
        S = R.*(a8.*log(T) + (a9.*T) + (a10*((T).^2)/2) + (a11*((T).^3)/3) + (a12*((T).^4)/4) + a14);
%Compare the temperature with Global Temperatures, if the temperature is
%higher than 1000, then we need to use following condition:
   else
        S = R.*(a1.*log(T) + (a2.*T) + (a3*((T).^2)/2) + (a4*((T).^3)/3) + (a5*((T).^4)/4) + a7);
end

MATLAB program for the function of the Molecular weight (M):

function M = molecular_weight_function(Species)
%Atomic name of each individual standard chemical element is shown below,
% Hydrogen (H), Carbon (C), Oxygen (O), Nitrogen (N), Argon (A):
Atomic_name = ['H','C','O','N','A'];
fprintf('Molecular Weight of ');
fprintf(Species);
fprintf(' : ');
%Atomic Number of each individual standard chemical element is shown below,
% Hydrogen (H)-(1.008), Carbon (C)-(12.011), Oxygen (O)-(15.999), Nitrogen (N)-(14.007)
%, Argon (A)-(39.948):
Atomic_weight = [1.008 12.011 15.999 14.007 39.948];     
% Starting Range of Molecule           
M = 0;                                   
% Adding Atomic number to obtain particular value
 for i = 1:length(Species)
     for j = 1:length(Atomic_name)
         if strcmpi(Species(i),Atomic_name(j))
             M = M +Atomic_weight(j);
             position = j;
         end
     end
     n = str2num(Species(i));
     if n>1
         M = M + Atomic_weight(position)*(n-1);
     end
        end
            fprintf('molecular weight %s :',Species);
            fprintf('%d',M);  
            disp(' ');      
end

Syntax Needed to write the MATLAB program is shown below,

Fopen	Open a file or obtain information about open files
‘r’	Open the file for reading
fgetl	Read line from file
	Split string or character vector at the specified delimiter
strsplit	Split string or character vector at the specified delimiter
str2num	Convert character array or string to numeric array
strfind	Find one string within another
linspace	Generate linearly spaced vectors
fprintf	Write formatted data to file
pwd	Identify current directory
mkdir	Make a new directory
cd	Change the working directory

Steps needed to write the code:

Read the text file 'Thermo.dat' file and open it by using ‘fopen’ and 'r' command.
Read the line in a text file using ‘fgetl’ command.
Obtain the temperature range from the Thermo.dat file, using ‘strsplit’ command.
Use ‘str2num’ command for converting string cells into numbers.
Divide the temperature into a string and then convert it into a number of thermodynamics.
Use ‘for & end’ loops and skip the next three comment lines in the text file.
Read all the 53 species to plot specific heat(cp), enthalpy(H), and entropy(S), with temperature values, and determine the molecular weights.
Use ‘strfind’ command to find the string.
Use 'linspace' command to specify the temperature range from low to high.
Add universal gas constant numerical value ‘R’.
Call specific heat, enthalpy, entropy function codes.
Calculate Molecular weight.

MATLAB program to parse the NASAs thermodynamic data file and obtain the required objectives:

clear all
close all
clc
%  Reading Data file - NASA Thermodynamic
% Open the file and read it 
f1 = fopen('THERMO.dat','r');
gt = fgetl(f1);
%Obtan Global Temperatures by Reading the header information of the
% THERMO.dat file
Global_temp = fgetl(f1);
%Split the global temperature as low, mid, and max
t = strsplit(Global_temp);
%Converting string cells to numbers,
Global_Low_temp = str2num(t{2});
Global_Medium_temp = str2num(t{3});
Global_High_temp = str2num(t{4});
%Assume and show the temperature Range,
T = linspace(Global_Low_temp,Global_High_temp,1000);
%Value of the Universal Gas Constant,
R = 8.314;
%skip all three comment lines present in the file
for i = 1:3
    gt=fgetl(f1);
end
 for i = 1:53
gt=fgetl(f1);
A=strsplit(gt,' ');
Species=(A{1});
line_1=fgetl(f1);        
a=strfind(line_1,'E');
%Extract each indivudual higher and lower temperature coefficients
%Extract first 7 coefficients that is also known as high-temperature coefficients 
%First Coefficients
a1=line_1(1:a(1)+3);
a1=str2num(a1);
%Second Coefficients
a2=line_1(a(1)+4:a(2)+3);
a2=str2num(a2);
%Third Coefficients
a3=line_1(a(2)+4:a(3)+3);
a3=str2num(a3);
%Fourth Coefficients
a4=line_1(a(3)+4:a(4)+3);
a4=str2num(a4);
%Fifth Coefficients
a5=line_1(a(4)+4:a(5)+3);
a5=str2num(a5);
line_2=fgetl(f1);
b=strfind(line_1,'E');
%Sixth Coefficients
a6=line_2(1:b(1)+3);
a6=str2num(a6);
%Seventh Coefficients
a7=line_2(a(1)+4:b(2)+3);
a7=str2num(a7);
% Extract second 7 coefficients that is also known as low temperature coefficients
%Eighth Coefficients
a8=line_2(b(2)+4:b(3)+3);         
a8=str2num(a8);
%Nineth Coefficients
a9=line_2(b(3)+4:b(4)+3);
a9=str2num(a9);
%Tenth Coefficients
a10=line_2(b(4)+4:b(5)+3);
a10=str2num(a10);
line_3=fgetl(f1);
c=strfind(line_1,'E');
%Eleventh Coefficients
a11=line_3(1:c(1)+3);
a11=str2num(a11);
%Twelth Coefficients
a12=line_3(c(1)+4:c(2)+3);
a12=str2num(a12);
%Thirteenth Coefficients
a13=line_3(c(2)+4:c(3)+3);
a13=str2num(a13);
%fourteenth Coefficients
a14=line_3(c(3)+4:c(4)+3);
a14=str2num(a14);
%Calculate specific heat by using the specific heat function,
Cp = specific_heat_function(a1,a2,a3,a4,a5,a8,a9,a10,a11,a12,T,R,Global_Medium_temp);
%Calculate enthalpy by using the enthalpy function, 
H = enthalpy_function(a1,a2,a3,a4,a5,a6,a8,a9,a10,a11,a12,a13,T,R,Global_Medium_temp);
%Calculate Entropy by using the Entropy function,
S = entropy_function(a1,a2,a3,a4,a5,a7,a8,a9,a10,a11,a12,a14,T,R,Global_Medium_temp);
%Calculate molecular weight of specie by using the molecular weight function,
 M(i) = molecular_weight_function(Species);
%Read and write Molecular list,
Molecular_list = fopen('Molecular weight.txt','a+');
fprintf( Molecular_list,'Molecular weight of %s is %d n',Species,M);
fclose(Molecular_list);
%Plot(Cp,H,S,T,Species)
%Save in the folder
cur_dir=pwd;
mkdir(Species);
cd(Species);
% Plot 1, Specific heat (CP) vs Temperature Range (Temp) plot,
figure(1)
plot(T,Cp,'linewidth',2,'color','r');
xlabel('Temperature  [K]');
ylabel('Specific Heat [kJ]');
title(sprintf('Varying Specific Heat with Temperature Range of %s',Species));
grid on
saveas(figure(1),'Specific Heat.jpg');
% Plot 2, Enthalpy (H) vs Temperature Range (Temp) plot,
figure(2)
plot(T,H,'linewidth',2,'color','g');
xlabel('Temperature [K]');
ylabel('Enthalpy in [kJ/(mol)]');
title(sprintf('Varying Enthalpy with Temperature Range of %s',Species));
grid on
saveas(figure(2),'Ethalpy.jpg');
% Plot 3, Entropy (S) vs Temperature Range (Temp) plot,
figure(3)
plot(T,S,'linewidth',2,'color','b');
xlabel('Temperature [K]');
ylabel('Entropy in [kJ/(mol-K)]');
title(sprintf('Varying Entropy with Temperature Range of %s',Species));
grid on
saveas(figure(3),'Entropy.jpg');
cd(cur_dir);            
% Molecular weight of each species
M = molecular_weight_function(Species);
f2 = fopen('molecular mass','w');
fprintf('%s n %s n %f n','species','Molecular mass',M)
fclose(f2)
 end

OUTPUT:

Species =

'O'

Molecular Weight of O : molecular weight O :1.599900e+01

M =

15.9990

species n Molecular mass n 15.999000 n

ans =

Species =

'O2'

Molecular Weight of O2 : molecular weight O2 :3.199800e+01

M =

31.9980

species n Molecular mass n 31.998000 n

ans =

Species =

'H'

Molecular Weight of H : molecular weight H :1.008000e+00

M =

1.0080

species n Molecular mass n 1.008000 n

ans =

Species =

'H2'

Molecular Weight of H2 : molecular weight H2 :2.016000e+00

M =

2.0160

species n Molecular mass n 2.016000 n

ans =

Species =

'OH'

Molecular Weight of OH : molecular weight OH :1.700700e+01

M =

17.0070

species n Molecular mass n 17.007000 n

ans =

Species =

'H2O'

Molecular Weight of H2O : molecular weight H2O :1.801500e+01

M =

18.0150

species n Molecular mass n 18.015000 n

ans =

Species =

'HO2'

Molecular Weight of HO2 : molecular weight HO2 :3.300600e+01

M =

33.0060

species n Molecular mass n 33.006000 n

ans =

Species =

'H2O2'

Molecular Weight of H2O2 : molecular weight H2O2 :3.401400e+01

M =

34.0140

species n Molecular mass n 34.014000 n

ans =

Species =

'C'

Molecular Weight of C : molecular weight C :1.201100e+01

M =

12.0110

species n Molecular mass n 12.011000 n

ans =

Species =

'CH'

Molecular Weight of CH : molecular weight CH :1.301900e+01

M =

13.0190

species n Molecular mass n 13.019000 n

ans =

Species =

'CH2'

Molecular Weight of CH2 : molecular weight CH2 :1.402700e+01

M =

14.0270

species n Molecular mass n 14.027000 n

ans =

Species =

'CH2(S)'

Molecular Weight of CH2(S) : molecular weight CH2(S) :1.402700e+01

M =

14.0270

species n Molecular mass n 14.027000 n

ans =

Species =

'CH3'

Molecular Weight of CH3 : molecular weight CH3 :1.503500e+01

M =

15.0350

species n Molecular mass n 15.035000 n

ans =

Species =

'CH4'

Molecular Weight of CH4 : molecular weight CH4 :1.604300e+01

M =

16.0430

species n Molecular mass n 16.043000 n

ans =

Species =

'CO'

Molecular Weight of CO : molecular weight CO :2.801000e+01

M =

28.0100

species n Molecular mass n 28.010000 n

ans =

Species =

'CO2'

Molecular Weight of CO2 : molecular weight CO2 :4.400900e+01

M =

44.0090

species n Molecular mass n 44.009000 n

ans =

Species =

'HCO'

Molecular Weight of HCO : molecular weight HCO :2.901800e+01

M =

29.0180

species n Molecular mass n 29.018000 n

ans =

Species =

'CH2O'

Molecular Weight of CH2O : molecular weight CH2O :3.002600e+01

M =

30.0260

species n Molecular mass n 30.026000 n

ans =

Species =

'CH2OH'

Molecular Weight of CH2OH : molecular weight CH2OH :3.103400e+01

M =

31.0340

species n Molecular mass n 31.034000 n

ans =

Species =

'CH3O'

Molecular Weight of CH3O : molecular weight CH3O :3.103400e+01

M =

31.0340

species n Molecular mass n 31.034000 n

ans =

Species =

'CH3OH'

Molecular Weight of CH3OH : molecular weight CH3OH :3.204200e+01

M =

32.0420

species n Molecular mass n 32.042000 n

ans =

Species =

'C2H'

Molecular Weight of C2H : molecular weight C2H :2.503000e+01

M =

25.0300

species n Molecular mass n 25.030000 n

ans =

Species =

'C2H2'

Molecular Weight of C2H2 : molecular weight C2H2 :2.603800e+01

M =

26.0380

species n Molecular mass n 26.038000 n

ans =

Species =

'C2H3'

Molecular Weight of C2H3 : molecular weight C2H3 :2.704600e+01

M =

27.0460

species n Molecular mass n 27.046000 n

ans =

Species =

'C2H4'

Molecular Weight of C2H4 : molecular weight C2H4 :2.805400e+01

M =

28.0540

species n Molecular mass n 28.054000 n

ans =

Species =

'C2H5'

Molecular Weight of C2H5 : molecular weight C2H5 :2.906200e+01

M =

29.0620

species n Molecular mass n 29.062000 n

ans =

Species =

'C2H6'

Molecular Weight of C2H6 : molecular weight C2H6 :3.007000e+01

M =

30.0700

species n Molecular mass n 30.070000 n

ans =

Species =

'CH2CO'

Molecular Weight of CH2CO : molecular weight CH2CO :4.203700e+01

M =

42.0370

species n Molecular mass n 42.037000 n

ans =

Species =

'HCCO'

Molecular Weight of HCCO : molecular weight HCCO :4.102900e+01

M =

41.0290

species n Molecular mass n 41.029000 n

ans =

Species =

'HCCOH'

Molecular Weight of HCCOH : molecular weight HCCOH :4.203700e+01

M =

42.0370

species n Molecular mass n 42.037000 n

ans =

Species =

'H2CN'

Molecular Weight of H2CN : molecular weight H2CN :2.803400e+01

M =

28.0340

species n Molecular mass n 28.034000 n

ans =

Species =

'HCN'

Molecular Weight of HCN : molecular weight HCN :2.702600e+01

M =

27.0260

species n Molecular mass n 27.026000 n

ans =

Species =

'HNO'

Molecular Weight of HNO : molecular weight HNO :3.101400e+01

M =

31.0140

species n Molecular mass n 31.014000 n

ans =

Species =

'N'

Molecular Weight of N : molecular weight N :1.400700e+01

M =

14.0070

species n Molecular mass n 14.007000 n

ans =

Species =

'NNH'

Molecular Weight of NNH : molecular weight NNH :2.902200e+01

M =

29.0220

species n Molecular mass n 29.022000 n

ans =

Species =

'N2O'

Molecular Weight of N2O : molecular weight N2O :4.401300e+01

M =

44.0130

species n Molecular mass n 44.013000 n

ans =

Species =

'NH'

Molecular Weight of NH : molecular weight NH :1.501500e+01

M =

15.0150

species n Molecular mass n 15.015000 n

ans =

Species =

'NH2'

Molecular Weight of NH2 : molecular weight NH2 :1.602300e+01

M =

16.0230

species n Molecular mass n 16.023000 n

ans =

Species =

'NH3'

Molecular Weight of NH3 : molecular weight NH3 :1.703100e+01

M =

17.0310

species n Molecular mass n 17.031000 n

ans =

Species =

'NO'

Molecular Weight of NO : molecular weight NO :3.000600e+01

M =

30.0060

species n Molecular mass n 30.006000 n

ans =

Species =

'NO2'

Molecular Weight of NO2 : molecular weight NO2 :4.600500e+01

M =

46.0050

species n Molecular mass n 46.005000 n

ans =

Species =

'HCNO'

Molecular Weight of HCNO : molecular weight HCNO :4.302500e+01

M =

43.0250

species n Molecular mass n 43.025000 n

ans =

Species =

'HOCN'

Molecular Weight of HOCN : molecular weight HOCN :4.302500e+01

M =

43.0250

species n Molecular mass n 43.025000 n

ans =

Species =

'HNCO'

Molecular Weight of HNCO : molecular weight HNCO :4.302500e+01

M =

43.0250

species n Molecular mass n 43.025000 n

ans =

Species =

'NCO'

Molecular Weight of NCO : molecular weight NCO :4.201700e+01

M =

42.0170

species n Molecular mass n 42.017000 n

ans =

Species =

'CN'

Molecular Weight of CN : molecular weight CN :2.601800e+01

M =

26.0180

species n Molecular mass n 26.018000 n

ans =

Species =

'HCNN'

Molecular Weight of HCNN : molecular weight HCNN :4.103300e+01

M =

41.0330

species n Molecular mass n 41.033000 n

ans =

Species =

'N2'

Molecular Weight of N2 : molecular weight N2 :2.801400e+01

M =

28.0140

species n Molecular mass n 28.014000 n

ans =

Species =

'AR'

Molecular Weight of AR : molecular weight AR :3.994800e+01

M =

39.9480

species n Molecular mass n 39.948000 n

ans =

Species =

'C3H8'

Molecular Weight of C3H8 : molecular weight C3H8 :4.409700e+01

M =

44.0970

species n Molecular mass n 44.097000 n

ans =

Species =

'C3H7'

Molecular Weight of C3H7 : molecular weight C3H7 :4.308900e+01

M =

43.0890

species n Molecular mass n 43.089000 n

ans =

Species =

'CH3CHO'

Molecular Weight of CH3CHO : molecular weight CH3CHO :4.405300e+01

M =

44.0530

species n Molecular mass n 44.053000 n

ans =

Species =

'CH2CHO'

Molecular Weight of CH2CHO : molecular weight CH2CHO :4.304500e+01

M =

43.0450

species n Molecular mass n 43.045000 n

ans =

Plots of O2 Species is shown below,

Plot of N2 Species:

Plot of CO2 Species:

Conclusion:

The link of the file is attached below,

https://drive.google.com/drive/folders/1fH08fCTNLu2FjDs0scCKqNSO_ekzITkQ?usp=sharing

REFERENCES:

http://combustion.berkeley.edu/gri-mech/data/thermo_table.html

http://combustion.berkeley.edu/gri-mech/data/nasa_plnm.html

http://combustion.berkeley.edu/gri-mech/version30/files30/thermo30.dat

https://in.mathworks.com/help/matlab/ref/mkdir.html

https://in.mathworks.com/help/matlab/ref/msgbox.html

MATLAB program for Parsing NASA thermodynamic data

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