Project 1 - Parsing NASA thermodynamic data
AIM:
Write a code in MATLAB to phrase the NASA thermodynamic data file and then calculate the thermodynamic properties of various gas species.
OBJECTIVE:
- Write a function that extracts the 14 coefficients and calculates the enthalpy, entropy and specific heats for all the species in the data file. You will be reading this file NASA Thermodynamic Data(Tip:use fopen and fgetl). The formulae are shown below.
Here R is the universal gas constant, T is the temperature
- Calculate the molecular weight of each species and display it in the command window.
- Plot the Cp, Enthalpy and Entropy for the local temperature range (low temperature: high temperature) specific for each species.
- Save the plots as images with appropriate names and dump them in separate folders for each species with a suitable name. All these should be generated automatically.
- The main program that you will submit will just take the "THERMO.dat" file as an input and generate Cp, H and S plots.
- Screenshot of the Window where all the folders are saved.
- Plots for o2, N2, Co2 species.
THEORY:-
File Parsing:-
Parsing, syntax analysis, or syntactic analysis is the process of analysing a string of symbols, either in natural language, computer languages or data structures, conforming to the rules of formal grammar. The term parsing comes from Latin pars(orationis), meaning part (of speech).
Within computational linguistics, the term is used to refer to the formal analysis by a computer of a sentence or other string of words into its constituents, resulting in a parse tree showing their syntactic relation to each other, which may also contain semantic and other information. Some parsing algorithms may generate a pares forest or list of parse trees for a syntactically ambiguous input.
NASA Thermodynamic File:-
NASA thermodynamic file which is THERMO.dat file in which there are temperature range and 53 species are given in these data and each species contains 14 coefficients and temperature ranges and we have to parse these 14 coefficients to find Specific heat, Entropy and Enthalpy using formula as:-
Where,
R = Universal Gas constant
T = Temperature
Cp = Specific heat(KJ)
S = Entropy(KJ/mol-K)
H = Enthalpy (KJ/mol)
a(i) = Coefficients where, i = 1 to 14
Specific Heat:-
The specific heat is the amount of heat required to raise the temperature of one gram of a substance by one Celsius degree. The units of specific heat are usually calories or joules per gram per Celsius degree.
Cp = R*(a1+ (a2*T) + (a3*(T).^2) + (a4*(T).^3) + (a5*(T).^4))
Entropy:-
Entropy is the measure of a system’s thermal energy per unit temperature that is unavailable for doing useful work. Because work is obtained molecular motion, the amount of entropy is also a measure of the molecular disorder, or randomness, of a system.
S = R*(a1.*log(T)+ (a2*T) + ((a3*(T).^2)/2) + ((a4*(T).^3)/3) + (a5*(T).^4)/4) + a7
Enthalpy:-
Enthalpy, a property of a thermodynamic system is equal to the system’s internal energy plus the product of its pressure and volume. In a system contained so as to prevent mass transfer, for processes at constant pressure, the heat absorbed or released equals the change in Enthalpy.
H = R*T.*(a1 + ((a2*T)/2) + ((a3*(T).^2)/3) + ((a4*(T).^3)/4) + ((a5*(T).^4)/5) + ((a6./T)))
PROGRAM: -
Function to find specific Heat: -
% Specific Heat Calculation Fuction
function Cp = Specific_heat(a1,a2,a3,a4,a5,a8,a9,a10,a11,a12,T,R,tempmid)
% calculating specific heat for higher and lower temperature respectively
if (T <=tempmid)
Cp = R*(a8+ (a9*T) + (a10*(T).^2) + (a11*(T).^3) + (a12*(T).^4));
else
Cp = R*(a1+ (a2*T) + (a3*(T).^2) + (a4*(T).^3) + (a5*(T).^4));
end
end
STEPS:-
- Now we will find the specific heat by creating a specific heat function and assigning its related formula coefficient from 14 coefficients, Gas constant, Temperature and mid-temperature.
- Now we will create a condition using the “if” loop and make the temperature less than and equal to mid-temperature to specify a lower temperature coefficient in the formula.
- Then we will use the else condition to specify the coefficient of Higher temperature coefficients in the formula.
- Then end the loop and function to calculate the “Specific Heat”.
Function to find Entropy:-
% Entropy Calculation Function
function S = Entropy(a1,a2,a3,a4,a5,a7,a8,a9,a10,a11,a12,a14,T,R,tempmid)
% calculating entropy for higher and lower temperature respectively
if (T <=tempmid)
S = R*(a8.*log(T)+ (a9*T) + ((a10*(T).^2)/2) + ((a11*(T).^3)/3) + ((a12*(T).^4)/4) + a14);
else
S = R*(a1.*log(T)+ (a2*T) + ((a3*(T).^2)/2) + ((a4*(T).^3)/3) + (a5*(T).^4)/4) + a7;
end
end
STEPS:-
- Now we will find the Entropy by creating the Entropy function and assigning its related formula coefficient from 14 coefficients, gas constant. Temperature and mid-temperature.
- Now we will create a condition using the if loop and make the temperature less than and equal to mid-temperature to specify a lower temperature coefficient in the formula.
- Then we will use else condition to specify the coefficient of higher temperature coefficient in the formula.
- Then end the loop and function to calculate Entropy.
Function to Enthalpy:-
% Entalapy Calculation function
function H = Entalapy(a1,a2,a3,a4,a5,a6,a8,a9,a10,a11,a12,a13,T,R,tempmid)
% calculating enthalpy for higher and lower temperature respectively
if (T <=tempmid)
H = R*T.*(a8 + ((a9*T)/2) + ((a10*(T).^2)/3) + ((a11*(T).^3)/4) + ((a12*(T).^4)/5) + ((a13./T)));
else
H = R*T.*(a1 + ((a2*T)/2) + ((a3*(T).^2)/3) + ((a4*(T).^3)/4) + ((a5*(T).^4)/5) + ((a6./T)));
end
end
STEPS:-
- Now we will find the Enthalpy by creating the Enthalpy function and assigning its related formula coefficient from 14 coefficients, gas constant. Temperature and mid-temperature.
- Now we will create a condition using the if loop and make the temperature less than and equal to mid-temperature to specify a lower temperature coefficient in the formula.
- Then we will use else condition to specify the coefficient of higher temperature coefficient in the formula.
- Then end the loop and function to calculate Enthalpy.
Function to Molecular Weight:-
% Molecular Weight Calculation Function
function MW = Molecular_weight(species)
% Defining Atomic Name of the species
atomic_name = ['H', 'C', 'O', 'N', 'Ar'];
% Hydrogen , Carbon, Oxygen, Nitrogen, Argon
% Defining Atomic masses of main species
atomic_weight = [1.008 12.011 15.999 14.007 39.948];
MW = 0; % Molecular Weight
% Adding Atomic Number to obtain particular value
for i=1:length(species)
for j=1:length(atomic_name)
if strcmp(species(i), atomic_name(j))
MW = MW + atomic_weight(j);
position = j;
end
end
n = str2num(species);
if n>1
MW = MW + atomic_weight(position)*(n-1);
end
end
fprintf('Molecular Weight of %s : ',species);
fprintf('%f',MW);
disp(' ');
end
STEPS:-
- First we create a Molecular weight function MW and assign species input to that.
- Then define the main element of all 53 species in an array atomic name that are:- ‘H’, ‘C’,’ O’,’ N’,’ Ar’.
- Then by taking the above main elements we will create an atomic weight array from any source like the internet that is:- [1.008 011 15.999 14.007 39.948].
- Then we will assign molecular starting range MW to zero and then create a “for” loop condition which runs to the length of the species and another nested “for” loop is created which runs to the length of the string atomic name.
- Then we will create a condition using the “if” condition and use the “strcmp” command to compare the species and atomic name strings to calculate molecular masses if by comparison, both ‘string’ found the same then we will assign its molecular weight.
- Now we will string to number using ‘str2num’ command assign to ‘n’. Then we run a condition of ‘if’ loop to find whether the species contains more than one element if there is more than 1 element the is n>1 then we will increment the atomic weight by multiplication of position and n-1 to the atomic weight array.
- Then we will print Molecular weight using the “fprinf” command display it using the ‘disp’ command.
Main Program:
clear all
close all
clc
% Input
R = 8.314; % Gas Constant (J/(mol-k))
% Reading data File
% Open and read THERMO.dat file
f1 = fopen('THERMO.dat','r')
get = fgetl(f1);
% Now reading Temperature from the file
temp = fgetl(f1);
% Splitting
s = strsplit(temp);
% Converting strings calls into numbers
templow = str2num(s{2});
tempmid = str2num(s{3});
temphigh = str2num(s{4});
% Temperature Range
T = linspace(templow,temphigh,1000);
% Skipping Comment lines
for i= 1:3
get = fgetl(f1);
end
% Reading the species
for j = 1:53
tline =fgetl(f1);
A = strsplit(tline, ' ');
species = (A{1});
% Converting strings cwlls into numbers
lowtemp = str2num(A{end-3});
midtemp = str2num(A{end-2});
hightemp = str2num(A{end-1});
tline1 = fgetl(f1);
a = strfind(tline1, 'E');
% Finding first 7 higher and second & lower coefficients
% Finding the Higher coefficients
a1 = tline1(1:a(1)+3);
a1 = str2num(a1);
a2 = tline1(a(1)+4:a(2)+3);
a2 = str2num(a2);
a3 = tline1(a(2)+4:a(3)+3);
a3 = str2num(a3);
a4 = tline1(a(3)+4:a(4)+3);
a4 = str2num(a4);
a5 = tline1(a(4)+4:a(5)+3);
a5 = str2num(a5);
tline2 = fgetl(f1);
b = strfind(tline2, 'E');
a6 = tline2(1:b(1)+3);
a6 = str2num(a6);
a7 = tline2(b(1)+4:b(2)+3);
a7 = str2num(a7);
% Finding lower coefficents
a8 = tline2(b(2)+4:b(3)+3);
a8 = str2num(a8);
a9 = tline2(b(3)+4:b(4)+3);
a9 = str2num(a9);
a10 = tline2(b(4)+4:b(5)+3);
a10 = str2num(a10);
tline3 = fgetl(f1);
c = strfind(tline3, 'E');
a11 = tline3(1:c(1)+3);
a11 = str2num(a11);
a12 = tline3(c(1)+4:c(2)+3);
a12 = str2num(a12);
a13 = tline3(c(2)+4:c(3)+3);
a13 = str2num(a13);
a14 = tline3(c(3)+4:c(4)+3);
a14 = str2num(a14);
% calculate the specific heat
Cp = Specific_heat(a1,a2,a3,a4,a5,a8,a9,a10,a11,a12,T,R,tempmid);
% calculate Entropy
S = Entropy(a1,a2,a3,a4,a5,a7,a8,a9,a10,a11,a12,a14,T,R,tempmid);
% calculate Enthalpy
H = Entalapy(a1,a2,a3,a4,a5,a6,a8,a9,a10,a11,a12,a13,T,R,tempmid);
% calculate Molecular Weight of the species
MW = Molecular_weight(species);
% writing molecular weight file
MW_file = fopen('Molecular Weight.txt','w');
fprintf(MW_file,'Molecular Weight of %s is %d',species,MW);
fclose(MW_file);
% Plotting Cp, H & S with temperature
% saving in a folder
cd('C:\Users\harsh\NASA Parsing\species')
mkdir(species);
cd(species);
% Plot 1 | Cp vs T
figure(1)
plot(T,Cp,'linewidth',3,'color','r');
xlabel('Temperature (K)');
ylabel('Specific heat (KJ)');
title(sprintf('Specific heat vs Temperature range of %s', species));
grid on
saveas(figure(1),'Specific Heat.jpg');
% Plot 2 | Cp vs T
figure(2)
plot(T,S,'linewidth',3,'color','g');
xlabel('Temperature (K)');
ylabel('Entropy (KJ/mol-K)');
title(sprintf('Entropy vs Temperature range of %s', species));
grid on
saveas(figure(2),'Entropy.jpg');
% Plot 3 | H vs T
figure(3)
plot(T,H,'linewidth',3,'color','b');
xlabel('Temperature (K)');
ylabel('Enthalpy (KJ/mol)');
title(sprintf('Enthalpy vs Temperature range of %s', species));
grid on
saveas(figure(3),'Enthalpy.jpg');
cd('C:\Users\harsh')
% Molecular Weight
MW = Molecular_weight(species)
End
Command Window Output:
f1 =
6
Molecular Weight of O : 15.999000
Molecular Weight of O : 15.999000
MW =
15.9990
Molecular Weight of O2 : 15.999000
Molecular Weight of O2 : 15.999000
MW =
15.9990
Molecular Weight of H : 1.008000
Molecular Weight of H : 1.008000
MW =
1.0080
Molecular Weight of H2 : 1.008000
Molecular Weight of H2 : 1.008000
MW =
1.0080
Molecular Weight of OH : 17.007000
Molecular Weight of OH : 17.007000
MW =
17.0070
Molecular Weight of H2O : 17.007000
Molecular Weight of H2O : 17.007000
MW =
17.0070
Molecular Weight of HO2 : 17.007000
Molecular Weight of HO2 : 17.007000
MW =
17.0070
Molecular Weight of H2O2 : 17.007000
Molecular Weight of H2O2 : 17.007000
MW =
17.0070
Molecular Weight of C : 12.011000
Molecular Weight of C : 12.011000
MW =
12.0110
Molecular Weight of CH : 13.019000
Molecular Weight of CH : 13.019000
MW =
13.0190
Molecular Weight of CH2 : 13.019000
Molecular Weight of CH2 : 13.019000
MW =
13.0190
Molecular Weight of CH2(S) : 13.019000
Molecular Weight of CH2(S) : 13.019000
MW =
13.0190
Molecular Weight of CH3 : 13.019000
Molecular Weight of CH3 : 13.019000
MW =
13.0190
Molecular Weight of CH4 : 13.019000
Molecular Weight of CH4 : 13.019000
MW =
13.0190
Molecular Weight of CO : 28.010000
Molecular Weight of CO : 28.010000
MW =
28.0100
Molecular Weight of CO2 : 28.010000
Molecular Weight of CO2 : 28.010000
MW =
28.0100
Molecular Weight of HCO : 29.018000
Molecular Weight of HCO : 29.018000
MW =
29.0180
Molecular Weight of CH2O : 29.018000
Molecular Weight of CH2O : 29.018000
MW =
29.0180
Molecular Weight of CH2OH : 30.026000
Molecular Weight of CH2OH : 30.026000
MW =
30.0260
Molecular Weight of CH3O : 29.018000
Molecular Weight of CH3O : 29.018000
MW =
29.0180
Molecular Weight of CH3OH : 30.026000
Molecular Weight of CH3OH : 30.026000
MW =
30.0260
Molecular Weight of C2H : 13.019000
Molecular Weight of C2H : 13.019000
MW =
13.0190
Molecular Weight of C2H2 : 13.019000
Molecular Weight of C2H2 : 13.019000
MW =
13.0190
Molecular Weight of C2H3 : 13.019000
Molecular Weight of C2H3 : 13.019000
MW =
13.0190
Molecular Weight of C2H4 : 13.019000
Molecular Weight of C2H4 : 13.019000
MW =
13.0190
Molecular Weight of C2H5 : 13.019000
Molecular Weight of C2H5 : 13.019000
MW =
13.0190
Molecular Weight of C2H6 : 13.019000
Molecular Weight of C2H6 : 13.019000
MW =
13.0190
Molecular Weight of CH2CO : 41.029000
Molecular Weight of CH2CO : 41.029000
MW =
41.0290
Molecular Weight of HCCO : 41.029000
Molecular Weight of HCCO : 41.029000
MW =
41.0290
Molecular Weight of HCCOH : 42.037000
Molecular Weight of HCCOH : 42.037000
MW =
42.0370
Molecular Weight of H2CN : 27.026000
Molecular Weight of H2CN : 27.026000
MW =
27.0260
Molecular Weight of HCN : 27.026000
Molecular Weight of HCN : 27.026000
MW =
27.0260
Molecular Weight of HNO : 31.014000
Molecular Weight of HNO : 31.014000
MW =
31.0140
Molecular Weight of N : 14.007000
Molecular Weight of N : 14.007000
MW =
14.0070
Molecular Weight of NNH : 29.022000
Molecular Weight of NNH : 29.022000
MW =
29.0220
Molecular Weight of N2O : 30.006000
Molecular Weight of N2O : 30.006000
MW =
30.0060
Molecular Weight of NH : 15.015000
Molecular Weight of NH : 15.015000
MW =
15.0150
Molecular Weight of NH2 : 15.015000
Molecular Weight of NH2 : 15.015000
MW =
15.0150
Molecular Weight of NH3 : 15.015000
Molecular Weight of NH3 : 15.015000
MW =
15.0150
Molecular Weight of NO : 30.006000
Molecular Weight of NO : 30.006000
MW =
30.0060
Molecular Weight of NO2 : 30.006000
Molecular Weight of NO2 : 30.006000
MW =
30.0060
Molecular Weight of HCNO : 43.025000
Molecular Weight of HCNO : 43.025000
MW =
43.0250
Molecular Weight of HOCN : 43.025000
Molecular Weight of HOCN : 43.025000
MW =
43.0250
Molecular Weight of HNCO : 43.025000
Molecular Weight of HNCO : 43.025000
MW =
43.0250
Molecular Weight of NCO : 42.017000
Molecular Weight of NCO : 42.017000
MW =
42.0170
Molecular Weight of CN : 26.018000
Molecular Weight of CN : 26.018000
MW =
26.0180
Molecular Weight of HCNN : 41.033000
Molecular Weight of HCNN : 41.033000
MW =
41.0330
Molecular Weight of N2 : 14.007000
Molecular Weight of N2 : 14.007000
MW =
14.0070
Molecular Weight of AR : 39.948000
Molecular Weight of AR : 39.948000
MW =
39.9480
Molecular Weight of C3H8 : 13.019000
Molecular Weight of C3H8 : 13.019000
MW =
13.0190
Molecular Weight of C3H7 : 13.019000
Molecular Weight of C3H7 : 13.019000
MW =
13.0190
Molecular Weight of CH3CHO : 42.037000
Molecular Weight of CH3CHO : 42.037000
MW =
42.0370
Molecular Weight of CH2CHO : 42.037000
Molecular Weight of CH2CHO : 42.037000
MW =
42.0370
Screenshot of the directory where different species are saved:-
PLOTS: -
Plots for O2: -
Plots for N2: -
Plots for CO2: -
Errors:
while saving the file_parsing is not defined. an error occured.
Conclusion:
The necessary coefficients requried to evaluate various thermodynamic parameters for different species are extracted from NASA thermodynamic data file.
The speat, entropy, enthlapy for all the species are calculated and plotted against the local temperature range. The molecular weight is calculated for all the species.