Project 1 - Parsing NASA thermodynamic data
Aim:
A matlab program is written to extracts the 14 co-efficients and calculates the enthalpy, entropy and specific heats for all the 53 species given in the NASA thermodynamic data file.
Program code and explanation:
main code:
clear all
close all
clc
thermo=fopen('THERMO.dat','r')
%global temperature range
fgetl(thermo);
gtr=fgetl(thermo)
gtr=strsplit(gtr,' ')
global_low_temperature=str2num(gtr{2})
global_mid_temperature=str2num(gtr{3})
global_high_temperature=str2num(gtr{4})
global_temperature_range=[global_low_temperature,global_mid_temperature,global_high_temperature]
for i=1:3
fgetl(thermo);
end
%taking species individually and finding the coefficient
ct=1;
while ~feof(thermo)
s1=fgetl(thermo)
if strcmpi(s1,'END')~=1
s1=strsplit(s1,' ');
species_name=s1{1}
%finding molecular weight
mw=molecular_weight(species_name)
fprintf('The molecular weight of %s is %d.\n',species_name,mw)
%local temperature range
l1=str2double(s1{end-3});
l2=str2double(s1{end-1});
l3=str2double(s1{end-2});
%extracting coefficient
coeff_1=fgetl(thermo);
e=findstr(coeff_1,'E');
a1=str2double(coeff_1(1:e(1)+3));
a2=str2double(coeff_1(e(1)+4:e(2)+3));
a3=str2double(coeff_1(e(2)+4:e(3)+3));
a4=str2double(coeff_1(e(3)+4:e(4)+3));
a5=str2double(coeff_1(e(4)+4:e(5)+3));
coeff_1=fgetl(thermo);
e=findstr(coeff_1,'E');
a6=str2double(coeff_1(1:e(1)+3));
a7=str2double(coeff_1(e(1)+4:e(2)+3));
a8=str2double(coeff_1(e(2)+4:e(3)+3));
a9=str2double(coeff_1(e(3)+4:e(4)+3));
a10=str2double(coeff_1(e(4)+4:e(5)+3));
coeff_1=fgetl(thermo);
e=findstr(coeff_1,'E');
a11=str2double(coeff_1(1:e(1)+3));
a12=str2double(coeff_1(e(1)+4:e(2)+3));
a13=str2double(coeff_1(e(2)+4:e(3)+3));
a14=str2double(coeff_1(e(3)+4:e(4)+3));
%calculating the values for cp, s, and h
t=linspace(l1,l3,100);
[cp,h,s]=thermos3(a1,a2,a3,a4,a5,a6,a7,a8,a9,a10,a11,a12,a13,a14,l1,l2,l3);
%creating a new directory to save the plots
status=mkdir('D:\specific heat, enthalpy, entropy plots')
cd ('D:\specific heat, enthalpy, entropy plots')
%plotting and saving it as a jpeg file in the new directory
figure(1)
plot(t,cp)
xlabel('Temperature')
ylabel('Specific heat')
title(species_name)
filename=sprintf('specific heat of %s.jpg',species_name);
saveas(1,filename,'jpeg')
figure(2)
plot(t,h)
xlabel('Temperature')
ylabel('Enthalpy')
title(species_name)
filename=sprintf('enthalpy of %s.jpg',species_name);
saveas(2,filename,'jpeg')
figure(3)
plot(t,s)
xlabel('Temperature')
ylabel('Entropy')
title(species_name)
filename=sprintf('entropy of %s.jpg',species_name);
saveas(3,filename,'jpeg')
ct=ct+1;
else
break
end
end
%returning back to the main directory
cd('C:\Users\admin\Documents\MATLAB\')
The given data file is downloaded and saved in the same folder where the matlab code is saved. Then fopen command is used to open the file and read it. To get the data from the file fgetl command is used to get it. When fget is used once it will get the first line from the data, when used for the second time the second line is called. The global temperature range is called by the command fgetl and the low mid and high temperature is saved individually.
Then the next 3 lines are skiped using a for loop as they are a part of header.
A while loop is used to make a loop and find the end of the data file and to stop it, using feof known as test for end of file.
After calling the line if condition is used to check the end of the file where if s1 and end are not equal to 1 or else break.
When if condition becomes true the called line is splitted into cell arrays using strsplit and the species name is saved to species_name variable.
Then the function to calculate the molecular weight for the species is called, the molecular weight is calculated using the code shown below.
code to find the molecular weight:
%function to calculate the molecular weight
function mw=molecular_weight(species_name)
atom=['H','C','N','O','A','S']
weight=[1,12,14,16,40,32]
mw=0;
for i=1:length(species_name)
for j=1:length(atom)
if strcmpi(species_name(i),atom(j))
mw=mw+weight(j)
pos=j
end
end
n=str2num(species_name(i))
if n>1
mw=mw+weight(pos)*(n-1)
end
end
end
In this function the species name is called and set to a for loop to individually take the atom in the species name and compare with the atom array containing the given atom names using strcmpi in if condition, after comparing the atom to the species name the place of the atom is j which is then used to find the weight of the atom in j position in the atom array in the weight array which has the weight of the given atoms is the same order or else the values will be calculated wrongly.
Now the weight of the atom in j position is then added and saved in mw with mw which is first set to 0 before the for loop. After adding mw with the weight a n variable is used with str2num command to check for the number of atoms present.
For the atoms present more than one, an if condition is used, to add mw with the weight after multipling the weight of the atom with n-1 as one atom from it is already added. After the mw is updated the function is ended and returned to the main code.
Where the molecular weight is printed with their species name. Then the local temperature range is stored in low, mid and high temperature respectivily using str2double command which changes a string to number when the string contains only numbers.
Then next line is called as coeff_1 and then the positions of the E variable is found using findstr command and stored in e, As ever coefficient contains E in it at the end before 3 positions. The 5 coefficients are separated by calling the positon from to and stored in different variables as numbers using str2double command.
This same procedure is used to seperate the coefficients from the next two lines and stored.
After taking the 14 coefficients and stored in 14 variables (a1:a14), the enthalpy, entropy, and specific heat is to be calculated for the respective species. So for that a time array is created using linspace command from the low temperature to high temperature with 100 intervals in between them.
Then the function for the enthalpy, entropy and specific heat calculation is called.
And calculated by using the code with the formula as shown in the below code.
code to find the enthalpy, entropy and specific heat:
%function to calculate enthalpy, entropy and specific heat
function [cp,h,s]=thermos3(a1,a2,a3,a4,a5,a6,a7,a8,a9,a10,a11,a12,a13,a14,t1,t2,t3)
r=8.3145;
t=linspace(t1,t3,100);
for i=1:length(t)
if t(i)>t2
%for the first 7 coefficient with high temperature
cp(i)=(a1+(a2.*t(i))+(a3.*t(i).^2)+(a4.*t(i).^3)+(a5.*t(i).^4))*r;
h(i)=(a1+(a2.*t(i)./2)+(a3.*(t(i).^2)./3)+(a4.*(t(i).^3)./4)+(a5.*(t(i).^4)./5)+(a6./t(i)))*r;
s(i)=(a1.*log(t(i))+(a2.*t(i))+(a3.*(t(i)^2)./2)+(a4.*(t(i)^3)./3)+(a5.*(t(i)^4)./4)+a7)*r;
else
%for the second 7 coefficient with low temperature
cp(i)=(a8+(a9.*t(i))+(a10.*t(i)^2)+(a11.*t(i).^3)+(a12.*t(i).^4))*r;
h(i)=(a8+(a9.*t(i)./2)+(a10.*(t(i).^2)./3)+(a11.*(t(i).^3)./4)+(a12.*(t(i).^4)./5)+(a13./t(i)))*r;
s(i)=(a8.*log(t(i))+(a9.*t(i))+(a10.*(t(i)^2)./2)+(a11.*(t(i)^3)./3)+(a12.*(t(i)^4)./4)+a14)*r;
end
end
end
The 14 coefficients and the 3 local temperature range are called and said the output to be stored in cp,h,s.
Using the formula cp/r=a1+a2t+a3t^2+a4t^3+a5t^4, h/r=a1+a2t/2+a3t^2 /3+a4t^3 /4+a5t^4 /5+a6/t, s/r=a1ln t+a2t+a3t^2 /2+a4t^3 /3+a5t^4 /4+a7. Where r is the gas constant 8.3145. To calculate the value, for loop is used and i is set to the length of temperature.
As the first 7 coefficients are high temperature and the next 7 coefficients are low temperature an if condition is used to separate the first 7 and the next 7 as if t(i) is greater than t2 that is the mid temperature, when the condition becomes true the cp, h, and s for the first 7 coefficients of the species is calculated using the temperature arrays between mid and high temperature range. And when if condition fails the temperature arrays between low and mid temperature range is used along with the next 7 coefficients and the cp, h, and s values are calculated.
After calculating the cp, h, and s values for all the local temperature arrays the function is ended and returned to the main code.
To save the plots a new folder is created in the local disk D, and the directory is changed to the location where the new folder is created.
Then the plots are plotted and saved in automatically, using the command saveas command. Plotting of the graph is done individually, 3 figures are used as there are 3 different values.
In the 1st figure the plot for temperature and specific heat with the title of the species name is plotted, and then the plot is made to a file with filename as specific heat with their species name and saved as individual jpeg files.
In the 2nd figure the plot for temperature and enthalpy with the title of the species name is plotted, and then the plot is made to a file with filename as enthalpy with their species name and saved as individual jpeg files.
In the 3rd figure the plot for temperature and entropy with the title of the species name is plotted, and then the plot is made to a file with filename as entropy with their species name and saved as individual jpeg files.
Once all the programe is exicuted for all the species then the if condition in which the strcmpi of the species_name (s1) with end is equal, then the if condition fails and the loop ends, then the directory is returned back to the programe folder location and the code ends there.
Results/outputs:
thermo =
15
gtr =
' 300.000 1000.000 5000.000'
gtr =
1×4 cell array
{0×0 char} {'300.000'} {'1000.000'} {'5000.000'}
global_low_temperature =
300
global_mid_temperature =
1000
global_high_temperature =
5000
global_temperature_range =
300 1000 5000
s1 =
'O L 1/90O 1 G 200.000 3500.000 1000.000 1'
species_name =
'O'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
16
pos =
4
n =
[]
mw =
16
The molecular weight of O is 16.
status =
logical
1
s1 =
'O2 TPIS89O 2 G 200.000 3500.000 1000.000 1'
species_name =
'O2'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
16
pos =
4
n =
[]
n =
2
mw =
32
mw =
32
The molecular weight of O2 is 32.
status =
logical
1
s1 =
'H L 7/88H 1 G 200.000 3500.000 1000.000 1'
species_name =
'H'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
mw =
1
The molecular weight of H is 1.
status =
logical
1
s1 =
'H2 TPIS78H 2 G 200.000 3500.000 1000.000 1'
species_name =
'H2'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
n =
2
mw =
2
mw =
2
The molecular weight of H2 is 2.
status =
logical
1
s1 =
'OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1'
species_name =
'OH'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
16
pos =
4
n =
[]
mw =
17
pos =
1
n =
[]
mw =
17
The molecular weight of OH is 17.
status =
logical
1
s1 =
'H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1'
species_name =
'H2O'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
n =
2
mw =
2
mw =
18
pos =
4
n =
[]
mw =
18
The molecular weight of H2O is 18.
status =
logical
1
s1 =
'HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1'
species_name =
'HO2'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
mw =
17
pos =
4
n =
[]
n =
2
mw =
33
mw =
33
The molecular weight of HO2 is 33.
status =
logical
1
s1 =
'H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1'
species_name =
'H2O2'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
n =
2
mw =
2
mw =
18
pos =
4
n =
[]
n =
2
mw =
34
mw =
34
The molecular weight of H2O2 is 34.
status =
logical
1
s1 =
'C L11/88C 1 G 200.000 3500.000 1000.000 1'
species_name =
'C'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
12
The molecular weight of C is 12.
status =
logical
1
s1 =
'CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1'
species_name =
'CH'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
13
pos =
1
n =
[]
mw =
13
The molecular weight of CH is 13.
status =
logical
1
s1 =
'CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1'
species_name =
'CH2'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
13
pos =
1
n =
[]
n =
2
mw =
14
mw =
14
The molecular weight of CH2 is 14.
status =
logical
1
s1 =
'CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1'
species_name =
'CH2(S)'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
13
pos =
1
n =
[]
n =
2
mw =
14
n =
[]
mw =
46
pos =
6
n =
[]
n =
[]
mw =
46
The molecular weight of CH2(S) is 46.
status =
logical
1
s1 =
'CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1'
species_name =
'CH3'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
13
pos =
1
n =
[]
n =
3
mw =
15
mw =
15
The molecular weight of CH3 is 15.
status =
logical
1
s1 =
'CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1'
species_name =
'CH4'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
13
pos =
1
n =
[]
n =
4
mw =
16
mw =
16
The molecular weight of CH4 is 16.
status =
logical
1
s1 =
'CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1'
species_name =
'CO'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
28
pos =
4
n =
[]
mw =
28
The molecular weight of CO is 28.
status =
logical
1
s1 =
'CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1'
species_name =
'CO2'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
28
pos =
4
n =
[]
n =
2
mw =
44
mw =
44
The molecular weight of CO2 is 44.
status =
logical
1
s1 =
'HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1'
species_name =
'HCO'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
mw =
13
pos =
2
n =
[]
mw =
29
pos =
4
n =
[]
mw =
29
The molecular weight of HCO is 29.
status =
logical
1
s1 =
'CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1'
species_name =
'CH2O'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
13
pos =
1
n =
[]
n =
2
mw =
14
mw =
30
pos =
4
n =
[]
mw =
30
The molecular weight of CH2O is 30.
status =
logical
1
s1 =
'CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1'
species_name =
'CH2OH'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
13
pos =
1
n =
[]
n =
2
mw =
14
mw =
30
pos =
4
n =
[]
mw =
31
pos =
1
n =
[]
mw =
31
The molecular weight of CH2OH is 31.
status =
logical
1
s1 =
'CH3O 121686C 1H 3O 1 G 300.00 3000.00 1000.000 1'
species_name =
'CH3O'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
13
pos =
1
n =
[]
n =
3
mw =
15
mw =
31
pos =
4
n =
[]
mw =
31
The molecular weight of CH3O is 31.
status =
logical
1
s1 =
'CH3OH L 8/88C 1H 4O 1 G 200.000 3500.000 1000.000 1'
species_name =
'CH3OH'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
13
pos =
1
n =
[]
n =
3
mw =
15
mw =
31
pos =
4
n =
[]
mw =
32
pos =
1
n =
[]
mw =
32
The molecular weight of CH3OH is 32.
status =
logical
1
s1 =
'C2H L 1/91C 2H 1 G 200.000 3500.000 1000.000 1'
species_name =
'C2H'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
n =
2
mw =
24
mw =
25
pos =
1
n =
[]
mw =
25
The molecular weight of C2H is 25.
status =
logical
1
s1 =
'C2H2 L 1/91C 2H 2 G 200.000 3500.000 1000.000 1'
species_name =
'C2H2'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
n =
2
mw =
24
mw =
25
pos =
1
n =
[]
n =
2
mw =
26
mw =
26
The molecular weight of C2H2 is 26.
status =
logical
1
s1 =
'C2H3 L 2/92C 2H 3 G 200.000 3500.000 1000.000 1'
species_name =
'C2H3'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
n =
2
mw =
24
mw =
25
pos =
1
n =
[]
n =
3
mw =
27
mw =
27
The molecular weight of C2H3 is 27.
status =
logical
1
s1 =
'C2H4 L 1/91C 2H 4 G 200.000 3500.000 1000.000 1'
species_name =
'C2H4'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
n =
2
mw =
24
mw =
25
pos =
1
n =
[]
n =
4
mw =
28
mw =
28
The molecular weight of C2H4 is 28.
status =
logical
1
s1 =
'C2H5 L12/92C 2H 5 G 200.000 3500.000 1000.000 1'
species_name =
'C2H5'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
n =
2
mw =
24
mw =
25
pos =
1
n =
[]
n =
5
mw =
29
mw =
29
The molecular weight of C2H5 is 29.
status =
logical
1
s1 =
'C2H6 L 8/88C 2H 6 G 200.000 3500.000 1000.000 1'
species_name =
'C2H6'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
n =
2
mw =
24
mw =
25
pos =
1
n =
[]
n =
6
mw =
30
mw =
30
The molecular weight of C2H6 is 30.
status =
logical
1
s1 =
'CH2CO L 5/90C 2H 2O 1 G 200.000 3500.000 1000.000 1'
species_name =
'CH2CO'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
13
pos =
1
n =
[]
n =
2
mw =
14
mw =
26
pos =
2
n =
[]
mw =
42
pos =
4
n =
[]
mw =
42
The molecular weight of CH2CO is 42.
status =
logical
1
s1 =
'HCCO SRIC91H 1C 2O 1 G 300.00 4000.00 1000.000 1'
species_name =
'HCCO'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
mw =
13
pos =
2
n =
[]
mw =
25
pos =
2
n =
[]
mw =
41
pos =
4
n =
[]
mw =
41
The molecular weight of HCCO is 41.
status =
logical
1
s1 =
'HCCOH SRI91C 2O 1H 2 G 300.000 5000.000 1000.000 1'
species_name =
'HCCOH'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
mw =
13
pos =
2
n =
[]
mw =
25
pos =
2
n =
[]
mw =
41
pos =
4
n =
[]
mw =
42
pos =
1
n =
[]
mw =
42
The molecular weight of HCCOH is 42.
status =
logical
1
s1 =
'H2CN 41687H 2C 1N 1 G 300.00 4000.000 1000.000 1'
species_name =
'H2CN'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
n =
2
mw =
2
mw =
14
pos =
2
n =
[]
mw =
28
pos =
3
n =
[]
mw =
28
The molecular weight of H2CN is 28.
status =
logical
1
s1 =
'HCN GRI/98H 1C 1N 1 G 200.000 6000.000 1000.000 1'
species_name =
'HCN'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
mw =
13
pos =
2
n =
[]
mw =
27
pos =
3
n =
[]
mw =
27
The molecular weight of HCN is 27.
status =
logical
1
s1 =
'HNO And93 H 1N 1O 1 G 200.000 6000.000 1000.000 1'
species_name =
'HNO'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
mw =
15
pos =
3
n =
[]
mw =
31
pos =
4
n =
[]
mw =
31
The molecular weight of HNO is 31.
status =
logical
1
s1 =
'N L 6/88N 1 G 200.000 6000.000 1000.000 1'
species_name =
'N'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
14
pos =
3
n =
[]
mw =
14
The molecular weight of N is 14.
status =
logical
1
s1 =
'NNH T07/93N 2H 1 G 200.000 6000.000 1000.000 1'
species_name =
'NNH'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
14
pos =
3
n =
[]
mw =
28
pos =
3
n =
[]
mw =
29
pos =
1
n =
[]
mw =
29
The molecular weight of NNH is 29.
status =
logical
1
s1 =
'N2O L 7/88N 2O 1 G 200.000 6000.000 1000.000 1'
species_name =
'N2O'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
14
pos =
3
n =
[]
n =
2
mw =
28
mw =
44
pos =
4
n =
[]
mw =
44
The molecular weight of N2O is 44.
status =
logical
1
s1 =
'NH And94 N 1H 1 G 200.000 6000.000 1000.000 1'
species_name =
'NH'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
14
pos =
3
n =
[]
mw =
15
pos =
1
n =
[]
mw =
15
The molecular weight of NH is 15.
status =
logical
1
s1 =
'NH2 And89 N 1H 2 G 200.000 6000.000 1000.000 1'
species_name =
'NH2'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
14
pos =
3
n =
[]
mw =
15
pos =
1
n =
[]
n =
2
mw =
16
mw =
16
The molecular weight of NH2 is 16.
status =
logical
1
s1 =
'NH3 J 6/77N 1H 3 G 200.000 6000.000 1000.000 1'
species_name =
'NH3'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
14
pos =
3
n =
[]
mw =
15
pos =
1
n =
[]
n =
3
mw =
17
mw =
17
The molecular weight of NH3 is 17.
status =
logical
1
s1 =
'NO RUS 78N 1O 1 G 200.000 6000.000 1000.000 1'
species_name =
'NO'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
14
pos =
3
n =
[]
mw =
30
pos =
4
n =
[]
mw =
30
The molecular weight of NO is 30.
status =
logical
1
s1 =
'NO2 L 7/88N 1O 2 G 200.000 6000.000 1000.000 1'
species_name =
'NO2'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
14
pos =
3
n =
[]
mw =
30
pos =
4
n =
[]
n =
2
mw =
46
mw =
46
The molecular weight of NO2 is 46.
status =
logical
1
s1 =
'HCNO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1382.000 1'
species_name =
'HCNO'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
mw =
13
pos =
2
n =
[]
mw =
27
pos =
3
n =
[]
mw =
43
pos =
4
n =
[]
mw =
43
The molecular weight of HCNO is 43.
status =
logical
1
s1 =
'HOCN BDEA94H 1N 1C 1O 1G 300.000 5000.000 1368.000 1'
species_name =
'HOCN'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
mw =
17
pos =
4
n =
[]
mw =
29
pos =
2
n =
[]
mw =
43
pos =
3
n =
[]
mw =
43
The molecular weight of HOCN is 43.
status =
logical
1
s1 =
'HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1478.000 1'
species_name =
'HNCO'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
mw =
15
pos =
3
n =
[]
mw =
27
pos =
2
n =
[]
mw =
43
pos =
4
n =
[]
mw =
43
The molecular weight of HNCO is 43.
status =
logical
1
s1 =
'NCO EA 93 N 1C 1O 1 G 200.000 6000.000 1000.000 1'
species_name =
'NCO'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
14
pos =
3
n =
[]
mw =
26
pos =
2
n =
[]
mw =
42
pos =
4
n =
[]
mw =
42
The molecular weight of NCO is 42.
status =
logical
1
s1 =
'CN HBH92 C 1N 1 G 200.000 6000.000 1000.000 1'
species_name =
'CN'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
26
pos =
3
n =
[]
mw =
26
The molecular weight of CN is 26.
status =
logical
1
s1 =
'HCNN SRI/94C 1N 2H 1 G 300.000 5000.000 1000.000 1'
species_name =
'HCNN'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
1
pos =
1
n =
[]
mw =
13
pos =
2
n =
[]
mw =
27
pos =
3
n =
[]
mw =
41
pos =
3
n =
[]
mw =
41
The molecular weight of HCNN is 41.
status =
logical
1
s1 =
'N2 121286N 2 G 300.000 5000.000 1000.000 1'
species_name =
'N2'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
14
pos =
3
n =
[]
n =
2
mw =
28
mw =
28
The molecular weight of N2 is 28.
status =
logical
1
s1 =
'AR 120186AR 1 G 300.000 5000.000 1000.000 1'
species_name =
'AR'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
40
pos =
5
n =
[]
n =
[]
mw =
40
The molecular weight of AR is 40.
status =
logical
1
s1 =
'C3H8 L 4/85C 3H 8 G 300.000 5000.000 1000.000 1'
species_name =
'C3H8'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
n =
3
mw =
36
mw =
37
pos =
1
n =
[]
n =
8
mw =
44
mw =
44
The molecular weight of C3H8 is 44.
status =
logical
1
s1 =
'C3H7 L 9/84C 3H 7 G 300.000 5000.000 1000.000 1'
species_name =
'C3H7'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
n =
3
mw =
36
mw =
37
pos =
1
n =
[]
n =
7
mw =
43
mw =
43
The molecular weight of C3H7 is 43.
status =
logical
1
s1 =
'CH3CHO L 8/88C 2H 4O 1 G 200.000 6000.000 1000.000 1'
species_name =
'CH3CHO'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
13
pos =
1
n =
[]
n =
3
mw =
15
mw =
27
pos =
2
n =
[]
mw =
28
pos =
1
n =
[]
mw =
44
pos =
4
n =
[]
mw =
44
The molecular weight of CH3CHO is 44.
status =
logical
1
s1 =
'CH2CHO SAND86O 1H 3C 2 G 300.000 5000.000 1000.000 1'
species_name =
'CH2CHO'
atom =
'HCNOAS'
weight =
1 12 14 16 40 32
mw =
12
pos =
2
n =
[]
mw =
13
pos =
1
n =
[]
n =
2
mw =
14
mw =
26
pos =
2
n =
[]
mw =
27
pos =
1
n =
[]
mw =
43
pos =
4
n =
[]
mw =
43
The molecular weight of CH2CHO is 43.
status =
logical
1
s1 =
'END'
>>
screenshot of the new folder:
screenshot of the plots in the new folder:
Plots of O2, N2, CO2:
specific heat of O2
enthalpy of O2
entropy of O2
specific heat of N2
enthalpy of N2
entropy of N2
specific heat of CO2
enthalpy of CO2
entropy of CO2