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Cre CP Code 2

This document outlines a MATLAB script for analyzing heterogeneous reactions using the Langmuir-Hinshelwood model. It allows users to input experimental data, estimate reaction rates, and determine the best rate-limiting step based on the sum of squared errors (SSE). Additionally, it provides recommendations for reactor types based on average conversion rates and includes plots for visualizing the results.

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tanushreebelsare
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14 views3 pages

Cre CP Code 2

This document outlines a MATLAB script for analyzing heterogeneous reactions using the Langmuir-Hinshelwood model. It allows users to input experimental data, estimate reaction rates, and determine the best rate-limiting step based on the sum of squared errors (SSE). Additionally, it provides recommendations for reactor types based on average conversion rates and includes plots for visualizing the results.

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

%% === Define Langmuir-Hinshelwood Rate Law Variants ===


rate_LH = @(params, PA, PB) (params(1) .* PA .* PB) ./ (1 + params(2)*PA +
params(3)*PB).^2; % Surface reaction limited
rate_adsorption = @(params, PA, PB) params(1) .* PA;
% Adsorption of A limited
rate_desorption = @(params, PA, PB) (params(1) .* PA .* PB) ./ (1 + params(2)*PA +
params(3)*PB); % Desorption limited

%% === Parameter Estimation ===


% Initial guesses
params0_LH = [0.01, 1, 1];
params0_ads = [0.01];
params0_des = [0.01, 1, 1];

% Objective functions
obj_LH = @(params) sum((rate_exp - rate_LH(params, PA_exp, PB_exp)).^2);
obj_ads = @(params) sum((rate_exp - rate_adsorption(params, PA_exp, PB_exp)).^2);
obj_des = @(params) sum((rate_exp - rate_desorption(params, PA_exp, PB_exp)).^2);
% Fit parameters
params_LH = fminsearch(obj_LH, params0_LH);
params_ads = fminsearch(obj_ads, params0_ads);
params_des = fminsearch(obj_des, params0_des);

% Compute SSE for each model


SSE_LH = obj_LH(params_LH);
SSE_ads = obj_ads(params_ads);
SSE_des = obj_des(params_des);

%% === Choose Best Model ===


fprintf('\n--- Rate-Limiting Step Analysis (Based on SSE) ---\n');
[min_SSE, idx] = min([SSE_LH, SSE_ads, SSE_des]);

switch idx
case 1
disp('Likely rate-limiting step: Surface reaction (Langmuir-
Hinshelwood).');
rate_model_func = rate_LH;
params_opt = params_LH;
case 2
disp('Likely rate-limiting step: Adsorption of Reactant A.');
rate_model_func = rate_adsorption;
params_opt = params_ads;
case 3
disp('Likely rate-limiting step: Desorption of product or reactant.');
rate_model_func = rate_desorption;
params_opt = params_des;
end

%% === 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

%% === 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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