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This document is a script that solves the Peng Robinson cubic equation to calculate properties of a specified chemical using its temperature, pressure, and critical properties from a database. The script inputs the chemical and properties, calculates coefficients for the cubic equation, solves it to find the real roots, and outputs the volume, fugacity, and enthalpy departure from the specified temperature and pressure.

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Hoàng Minh Ái
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Download as PDF, TXT or read online on Scribd
78 views

CLC

This document is a script that solves the Peng Robinson cubic equation to calculate properties of a specified chemical using its temperature, pressure, and critical properties from a database. The script inputs the chemical and properties, calculates coefficients for the cubic equation, solves it to find the real roots, and outputs the volume, fugacity, and enthalpy departure from the specified temperature and pressure.

Uploaded by

Hoàng Minh Ái
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
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clc;clear;

%Peng Robinson Property Calculator

%This script solves the Peng Robion cubic using T(K), P(MPa) from workspace.
%This script illustrates
% how a script leaves all variables in the workspace
% solving polynomials for roots
% sorting vectors
% eliminating imaginary roots

% Developed by Carl Lira for use with


% Introductory Chemical Engineering Thermodynamics, by
% J. Richard Elliott and Carl T. Lira, Prentice-Hall, 2nd ed., 2013.
% See http://chethermo.net for links to
% download an original. To be redistributed only in un-modified form,
% and only for educational use. The program developers have no liability
% for the use of the program or results. Copyright 2010-13, Carl T. Lira.

%*****************Input section**************************
%Set the ID from ../Props/props.mat. Use 'run ../Props/propsTableBrowse'
to preview.
propsRow = 67; %enter the row number from the table, not the ID number
%*****************End of input section********************

%{
Specify T(K) and P(MPa) in the workspace by entering into
the workspace numerical values calculated from the critical
properties (Tc, Pc) of the compound you have specified.
To try out the calculator, try the pairs
T = 0.7 * Tc, P = 0.5 * Pc
T = 0.7 * Tc, P = 0.2 * Pc
and T = 1.5 * Tc, P = 0.5 * Pc
(where Tc and Pc values are given below)
For propane these pairs of values are:
T = 259; P = 2.13;
T = 259; P = 0.85;
T = 555; P = 2.13;

Then run the script by entering >> 'run Preos'.

Note how a script writes all the values to the workspace.

%}

addpath(genpath('../Props')); %add path to database

if(~exist('props','var')) % check if props database is loaded.


db = load('../Props/props.mat'); %load as structured variable.
props = db.props; clear db; %transfer to props and then clear struct.
end

name = props{propsRow,2};
Tc = props{propsRow,4};
Pc = props{propsRow,5};
w = props{propsRow,6};
err = 0;
if(isempty(name))
disp('Compound name not found.')
err=1;
end
if(isempty(Tc))
disp('Critical Temperature not found.')
err=1;
end

if(isempty(Pc))
disp('Critical Pressure not found.')
err=1;
end

if(isempty(w))
disp('Acentric factor not found.')
err=1;
end

if(err == 1)
disp('Terminating. Check props database row and folder path.')
return;
end

% set output to eliminate spaces between lines


format compact

sprintf('%s Tc(K)= %5.1f Pc(MPa)= %5.3f w = %5.3f',name,Tc, Pc, w)

if (not(exist('P')) | not(exist('T')))
if not(exist('P')) disp('Please specify P(MPa) and re-run preos.')
end
if not(exist('T')) disp('Please specify T(K) and re-run preos.')
end
return
end

% echo the values of name, T and P


sprintf('T(K)= %f P(MPa)= %f', T, P)

R = 8.314472; %MPa.cm^3/mol.K
b = 0.0777960739*R*Tc/Pc;
ac = 0.4572355289*(R*Tc)^2/Pc;
kappa = 0.37464+1.54226*w-0.26992*w^2;

%calculate conditions
Tr = T/Tc;
Pr = P/Pc;
alpha = (1+kappa*(1-sqrt(Tr)))^2;
%calculate dimensionless parameters
A = ac*alpha*P/(R*T)^2;
B = b*P/R/T;
%determine cubic coefficients and solve cubic
a2 = -(1-B);
a1 = A-3*B^2-2*B;
a0 = -B*(A-B-B^2);

% This function finds the real roots.


% Zvals holds the real/imaginary results.
Zvals = roots([1 a2 a1 a0])

%determine indices for roots are real and greater than B.


index = find(imag(Zvals)== 0);

%collect the real values of Z.


if length(index)>1
%execute this if more than one root
%collect the real values
Zreal=real(Zvals(index));
%accept the largest and smallest real values because
%the center is always unstable when three exist
Z = [max(Zreal), min(Zreal)];
else
%execute this if there is just one real root
Z = real(Zvals(index));
end

% display results
sprintf('Z= %f %f', Z)
V = Z*R*T/P; %cm^3/mol
sprintf('V(cm^3/mol)= %f %f', V)
% a constant that will be useful in formulas
sq = sqrt(2);

%calculate the fugacity


fug = P*exp(Z-1-log(Z-B)-A/B/2/sq*log((Z + (1+sq)*B)./(Z + (1-sq)*B)));
sprintf('fugacity (MPa)= %f %f', fug)
%calculate the enthalpy departure.
Hdep=R*T*(Z-1-A/B/2/sq*log((Z+(1+sq)*B)./(Z+(1-
sq)*B))*(1+kappa*sqrt(Tr)/sqrt(alpha)));
sprintf('Hdep (J/mol)= %f %f', Hdep)

% restore default format


format loose

% ver 1.03 2/7/13 update for new props.mat.


% ver 1.02 6/5/12 converted 'load' to use structured variable method.
% ver 1.01 4/9/12 modified for added short name column in props.mat

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