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cre cp code

The document outlines a MATLAB script for analyzing heterogeneous reactions using the Langmuir-Hinshelwood model. It allows users to input experimental data, estimate model parameters, and recommend reactor types based on average conversion rates. The script also generates plots to visualize the relationship between partial pressures and reaction rates, as well as the residuals of the fitted model.

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tanushreebelsare
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3 views

cre cp code

The document outlines a MATLAB script for analyzing heterogeneous reactions using the Langmuir-Hinshelwood model. It allows users to input experimental data, estimate model parameters, and recommend reactor types based on average conversion rates. The script also generates plots to visualize the relationship between partial pressures and reaction rates, as well as the residuals of the fitted model.

Uploaded by

tanushreebelsare
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as TXT, PDF, TXT or read online on Scribd
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clc; clear;

fprintf('--- Heterogeneous Reaction Analysis using Langmuir-Hinshelwood Model ---\


n');

%% === General User Inputs ===


reaction_name = input('Enter the reaction name (e.g., Hydrogenation of Ethene): ',
's');
W = input('Catalyst weight (g): ');
num_exp = input('Enter number of experiments/runs: ');

%% === Initialize Storage for Experimental Data ===


PA_exp = zeros(1, num_exp);
PB_exp = zeros(1, num_exp);
rate_exp = zeros(1, num_exp);
T_K_all = zeros(1, num_exp);
P_total_all = zeros(1, num_exp);

%% === Constants ===


R = 0.0821; % L·atm/mol·K

%% === Loop for Experimental Runs ===


for i = 1:num_exp
fprintf('\n--- Run %d ---\n', i);
Q_A = input('Flow rate of Reactant A (L/min): ');
Q_B = input('Flow rate of Reactant B (L/min): ');
T_K = input('Temperature (K): ');
P_total = input('Total Pressure (atm): ');
PA = input('Partial pressure of A (atm): ');
PB = input('Partial pressure of B (atm): ');
X = input('Conversion of A (0 to 1): ');

FA0 = (Q_A / 60) / (R * T_K); % mol/s


rate_exp(i) = (FA0 * X) / W; % mol/g·s

PA_exp(i) = PA;
PB_exp(i) = PB;
T_K_all(i) = T_K;
P_total_all(i) = P_total;
end

%% === Langmuir-Hinshelwood Parameter Estimation ===


rate_model_func = @(params, PA, PB) ...
(params(1) .* PA .* PB) ./ (1 + params(2)*PA + params(3)*PB).^2;

params0 = [0.01, 1, 1]; % Initial guess: [k, K_A, K_B]


obj_fun = @(params) sum((rate_exp - rate_model_func(params, PA_exp, PB_exp)).^2);
[params_opt, ~] = fminsearch(obj_fun, params0);

k = params_opt(1); % Rate constant


K_A = params_opt(2); % Adsorption constant for A
K_B = params_opt(3); % Adsorption constant for B

%% === Display Results for Each Run ===


fprintf('\n--- Experimental Data and Model Prediction ---\n');
rate_fitted = zeros(1, num_exp);
for i = 1:num_exp
rate_fitted(i) = rate_model_func(params_opt, PA_exp(i), PB_exp(i));
fprintf('Run %d: PA = %.3f atm, PB = %.3f atm | Rate_exp = %.5f mol/g·s |
Rate_model = %.5f mol/g·s\n', ...
i, PA_exp(i), PB_exp(i), rate_exp(i), rate_fitted(i));
end

%% === Rate-limiting Step Analysis ===


fprintf('\n--- Rate-Limiting Step Analysis ---\n');
if K_A > K_B
disp('The rate-limiting step is likely adsorption of Reactant A.');
elseif K_B > K_A
disp('The rate-limiting step is likely adsorption of Reactant B.');
else
disp('Both reactants contribute similarly to the rate-limiting step.');
end

%% === Reactor Recommendation ===


avg_T = mean(T_K_all);
avg_P = mean(P_total_all);
avg_conversion = mean((rate_exp .* W) ./ ((PA_exp ./ avg_P) * R * avg_T * 60)); %
Rough estimate

fprintf('\n--- Reactor Recommendation ---\n');


if avg_conversion < 0.3
reactor_type = 'Recommended: Plug Flow Reactor (PFR)';
elseif avg_conversion > 0.7
reactor_type = 'Recommended: Packed Bed Reactor with Recycle or Staged PFR';
else
reactor_type = 'Recommended: Either PFR or CSTR depending on heat/mass
transfer';
end
fprintf('%s\n', reactor_type);

%% === Plots ===


figure;

% Plot for partial pressure of A (P_A) vs Reaction Rate


subplot(2,2,1);
plot(PA_exp, rate_exp, 'ro', 'MarkerFaceColor','r');
hold on;
plot(PA_exp, rate_fitted, 'b-', 'LineWidth', 2);
xlabel('P_A (Partial Pressure of A)');
ylabel('Reaction Rate (mol/g·s)');
title('Reaction Rate vs P_A');
legend('Experimental Data', 'Fitted Rate Law');
grid on;

% Plot for partial pressure of B (P_B) vs Reaction Rate


subplot(2,2,2);
plot(PB_exp, rate_exp, 'ro', 'MarkerFaceColor','r');
hold on;
plot(PB_exp, rate_fitted, 'b-', 'LineWidth', 2);
xlabel('P_B (Partial Pressure of B)');
ylabel('Reaction Rate (mol/g·s)');
title('Reaction Rate vs P_B');
legend('Experimental Data', 'Fitted Rate Law');
grid on;

% Parity plot: Experimental vs Model Rates


subplot(2,2,3);
plot(rate_exp, rate_fitted, 'ko');
hold on;
plot([min(rate_exp), max(rate_exp)], [min(rate_exp), max(rate_exp)], 'r--');
xlabel('Experimental Rate (mol/g·s)');
ylabel('Fitted Rate (mol/g·s)');
title('Parity Plot: Experimental vs Fitted Rates');
grid on;

% Residuals plot: Difference between experimental and model rates


subplot(2,2,4);
bar(rate_exp - rate_fitted);
xlabel('Experiment No.');
ylabel('Residual (Exp - Model)');
title('Residuals: Experimental - Fitted');
grid on;

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