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HW 4

This MATLAB program simulates the diffusion of hydrogen, nitrogen, and carbon dioxide between two bulbs over time. It calculates Maxwell-Stefan diffusivities using component properties, sets initial compositions in each bulb, computes Fickian diffusion coefficients from the Maxwell-Stefan coefficients and component mole fractions, and numerically solves the diffusion equations over small time steps to determine how compositions change in each bulb over 70 hours. Plots of composition versus time are generated for each bulb.

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Manaf Ismail
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21 views3 pages

HW 4

This MATLAB program simulates the diffusion of hydrogen, nitrogen, and carbon dioxide between two bulbs over time. It calculates Maxwell-Stefan diffusivities using component properties, sets initial compositions in each bulb, computes Fickian diffusion coefficients from the Maxwell-Stefan coefficients and component mole fractions, and numerically solves the diffusion equations over small time steps to determine how compositions change in each bulb over 70 hours. Plots of composition versus time are generated for each bulb.

Uploaded by

Manaf Ismail
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 PDF, TXT or read online on Scribd
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MAIN PROGRAM CODE DuncanToor_dgms

% Discrete GMS applied to two bulb diffusion


% Run 3 of Duncan and Toor
% MATLAB program

clear;
clf;

% Enter time for composition value


nt = 7000; % number time steps
tend = 70; % hours

% 1 = hydrogen, 2 = nitrogen, 3 = carbon dioxide


% Calculate the Maxwell-Stefan Diffusivities using Fuller, 1969.
n = 3; % number of components
T = 308.35; % temp, K
P = 101325; % press, Pa
M = [2.02;28.02;44.01]; % vector of mole wts
V = [6.12;18.5;26.7]; % vector of diffusion volumes
C = 1.013e-2; % constant for Fuller equation
DMS= zeros(n);
for i = 1:n;
for j = 1:n;
if i == j
DMS(i,j) = 0;
else
DMS(i,j) = C*T^1.75*sqrt((M(i)+M(j))/(M(i)*M(j)))/...
(P*(V(i)^(1/3)+V(j)^(1/3))^2); % m^2/s
end
end
end

% Set initial composition of each bulb (0 = left, L = right), I know.. no


sense
x00 = [0.50056;0.49954;0];
x0L = [0.49923;0;0.50077];

% Volumes of the two bulbs;


V0 = 77.99e-6; % m^3
VL = 78.63e-6; % m^3

% Length and cross-sectional area of capillary


L = 85.9e-3; % m
A = 3.3282e-6; % m^2

% Cell constant
beta = (V0+VL)/(V0*VL)*(A/L);

% Equilibrium composition
xinf = (V0*x00+VL*x0L)/(V0+VL);

% Compute compositions at all t


dt = tend/nt*3600;
x0 = zeros(n,nt+1);
x0(1:n,1) = x00;
xL(1:n,1) = ((V0+VL)*xinf(1:n)-V0*x0(1:n,1))/VL;

for l = 1:nt+1;

% Fick diffusivities
Dfick = Dms_Dfick(DMS, x0(1:n,l));
% discrete update of compositions
for i = 1:(n-1);
x0(i,l+1) = x0(i,l) - dt*beta*Dfick(i,1:n-1)*(x0(1:n-1,l)-xinf(1:n-1));
end
x0(n,l+1) = 1-sum(x0(1:n-1,l+1));
% Compute values for right bulb
xL(1:n,l+1) = ((V0+VL)*xinf(1:n)-V0*x0(1:n,l+1))/VL;

end

% Plot the values of composition in left bulb with time

r = 0:dt/3600:(nt+1)*dt/3600;

subplot(1,2,1)
plot(r,x0)
xlabel('time, hrs')
ylabel('mole fraction')
title('Duncan & Toor Run3 - Left Bulb')
legend('H2','N2','CO2')

subplot(1,2,2)
plot(r,xL)
xlabel('time, hrs')
ylabel('mole fraction')
title('Duncan & Toor Run3 - Right Bulb')
legend('H2','N2','CO2')

FUNCTION CODE - DFICK

function Dfick = Dms_Dfick(Dms, x)


%*********************************************************************
% This routine calculates Fickian diffusion coefficients based on
% Maxwell-Stefan coefficients.
%
% INPUT: (n x n) Matrix of Maxwell-Stefan diffusion coefficients
% (x) Vector of compositions
% OUTPUT: (n-1 x n-1) Matrix of Fickian diffusion coefficients
%*********************************************************************

n = max(size(Dms));
B = zeros(n-1);
% Calculate the elements of the "B" matrix according to equation 2.1.22
for i=1:1:n-1
for j=1:1:i-1
B(i,j) = -x(i) * (1/Dms(i,j)-1/Dms(i,n));
end
for j=i+1:1:n-1
B(i,j) = -x(i) * (1/Dms(i,j)-1/Dms(i,n));
end
end
% Now correct the diagonal elements of the "B" matrix using equation 2.1.21
for i=1:n-1
sumTerm = 0;
for k=i+1:n
sumTerm = sumTerm + x(k)/Dms(i,k);
end
for k=1:i-1
sumTerm = sumTerm + x(k)/Dms(i,k);
end
B(i,i) = x(i)/Dms(i,n) + sumTerm;
end
Dfick = inv(B);

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