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Gamma PhiFormulationVersion2

This document describes the calculation of a Pxy diagram for an acetone-water mixture at 65°C using the gamma-phi method with NRTL and virial equations of state truncated to two terms. It provides the necessary parameters and equations to calculate vapor pressures, activity coefficients, and phase equilibrium pressures in order to plot the pressure as a function of mole fraction and composition. The calculations are performed in a loop that iteratively solves for the pressure until convergence within 0.001 bars is reached.

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Icecold Yelo
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124 views3 pages

Gamma PhiFormulationVersion2

This document describes the calculation of a Pxy diagram for an acetone-water mixture at 65°C using the gamma-phi method with NRTL and virial equations of state truncated to two terms. It provides the necessary parameters and equations to calculate vapor pressures, activity coefficients, and phase equilibrium pressures in order to plot the pressure as a function of mole fraction and composition. The calculations are performed in a loop that iteratively solves for the pressure until convergence within 0.001 bars is reached.

Uploaded by

Icecold Yelo
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as TXT, PDF, TXT or read online on Scribd
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% Gamma-Phi Scheme

% NRTL and Virial Truncated to Two


% Acetone(1)/Water(2) mixture
% T = 65oC, Pxy Diagram
clc
clear
T = 65 + 273.15; %temperature K
R = 83.14; %cm3 bar mol-1 K-1
%Antoine Equation
A1 = 14.3145;
B1 = 2756.22;
C1 = 228.060;
P1sat = exp(A1 - B1./((T-273.15) + C1) ); %for acetone
A2 = 16.3872;
B2 = 3885.7;
C2 = 230.170;
P2sat = exp(A2 - B2./((T-273.15) + C2) ); %for water
%acetone
omega_1 = 0.307; % accentric factor for acetone
Tc1 = 508.2; %critical temp for acetone
Tr1 = T./Tc1; %critical temp for acetone
B0_1 = 0.083-0.422./((Tr1).^1.6);
B1_1 = 0.139-0.172./((Tr1).^4.2);
Pc1 = 47.01; %bar
Zc1 = 0.233;
Vc1 = 209; %cm^3 mol-1
B_hat1 = B0_1 + omega_1.*B1_1;
B11 = B_hat1.*Tc1.*R./Pc1 ;
%water
omega_2 = 0.345; % accentric factor for water
Tc2 = 647.1; %K
Tr2 = T./Tc2; %critical temp for water
B0_2 = 0.083-0.422./((Tr2).^1.6);
B1_2 = 0.139-0.172./((Tr2).^4.2);
Pc2 = 220.55; %bar
Zc2 = 0.229;
Vc2 = 145; %cm^3 mol-1
B_hat2 = B0_2 + omega_2.*B1_2;
B22 = B_hat2.*Tc2.*R./Pc2 ;
%acetone-water mixture
omega_12 = 0.5.*(omega_1 + omega_2); % accentric factor for mixture
Tc12 = (Tc1.*Tc2).^0.5; %K
Tr12 = T./Tc12; %critical temp for mixture
B0_12 = 0.083-0.422./((Tr12).^1.6);
B1_12 = 0.139-0.172./((Tr12).^4.2);
Zc12 = 0.5.*(Zc1 + Zc2);
Vc12 = ( 0.5.*(Vc1.^(1/3) + Vc2.^(1/3)) ).^3; %cm^3 mol-1
Pc12 = Zc12.*R.*Tc12./Vc12; %bar
B_hat12 = B0_12 + omega_12.*B1_12;
B12 = B_hat12.*Tc12.*R./Pc12 ;

delta_12 = 2.*B12 - B11 - B22;


%%%%%%%%%%%%%%% GAMMA-PHI SCHEME %%%%%%%%%%%%%%%%%%%%
T = 65 + 273.15; %K
PHI_OLD1 = 1;
PHI_OLD2 = 1;
Pgraph = [];
y1graph = [];
for x1 = 0:0.01:1
%%%%%%%%%%%%%%%%%%%% GAMMA CALCULATION (NRTL) %%%%%%%%%%%%%%%%%%%%%%
b_12= 631.05 ;%cal/mol
b_21= 1197.41 ;%cal/mol
alpha= 0.5343;
%%from Table in page 474
Tau_12= b_12/(R*T);
Tau_21= b_21/(R*T);
G_12= exp(-alpha*Tau_12);
G_21= exp(-alpha*Tau_21);
gamma1= exp(((1-x1)^2)*((Tau_21*((G_21/(x1+(1-x1)*G_21))^2)) + ((G_12*Tau_12)/(
((1-x1)+x1*G_12)^2))));
gamma2= exp(((x1)^2)*((Tau_12*((G_12/((1-x1)+(x1)*G_12))^2)) + ((G_21*Tau_21)/(
((x1)+(1-x1)*G_21)^2))));
%%%%%%%%%%%%%%% GAMMA-PHI SCHEME (BUBL P CALC) %%%%%%%%%%%%%%%%%%%%
check = 10;
while check ~= 1
P = x1.*gamma1.*P1sat./PHI_OLD1 + (1-x1).*gamma2.*P2sat./PHI_OLD2 ; %Calcula
tion of guess P
y1_old = x1.*gamma1.*P1sat./( PHI_OLD1.*P); %calculation for y1
PHI_1 = exp( (B11.*(P - P1sat) + P.*( (1-y1_old).^2 ).*delta_12)./(R.*T));
PHI_2 = exp( (B22.*(P - P2sat) + P.*( (y1_old).^2 ).*delta_12)./(R.*T));
P_new = x1.*gamma1.*P1sat./PHI_1 + (1-x1).*gamma2.*P2sat./PHI_2 ; %Calculati
on of new P
if abs(P-P_new) < 0.001
check = 1;
Pgraph(end+1) = P_new;
y1graph(end+1) = y1_old;
else
check = 10;
PHI_OLD1 = PHI_1;
PHI_OLD2 = PHI_2;
end
end
end
fprintf('
Table of Values \n');
fprintf('
P
x1
y1 \n');
MATRIX=[ Pgraph; 0:0.01:1; y1graph;];
disp(MATRIX');

plot(y1graph,Pgraph, 0:0.01:1,Pgraph)
xlabel('X1,Y1');
ylabel('Pressure in kPa');
title('Pxy diagram for acetone(1)/water(2) system at 65 degC ');
legend('P-X1','P-Y1');

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