kineticsest3.m

《实用化工计算机模拟：MATLAB在化学工程中的应用 》这本书光盘里的程序~

function KineticsEst3
% 动力学参数辨识: 用微分法进行反应速率分析得到速率常数k和反应级数n
% Differential analysis of kinetic rate data
%
%   Author: HUANG Huajiang
%   Copyright 2003 UNILAB Research Center, 
%   East China University of Science and Technology, Shanghai, PRC
%   $Revision: 1.0 $  $Date: 2003/03/23 $
%
% Reaction of the type -- rate = kCA^order
% order - reaction order
% rate -- reaction rate vector
% CA -- concentration vector for reactant A
% T -- vector of reaction time
% N -- number of data points
% k- reacion rate constant

clear all
clc
global negr0m PA0 PB0 
PA0 = [6  8  10  12  16  10  10  10  10  10];
PB0 = [20  20  20  20  20  10  20  40  60  100];
% negr0m = [0.5  0.63  0.83  1.0  1.28  0.33  0.8  1.5  2.21  3.33];

% Problems ...
negr0m = [0.42  0.647  0.895  1.188  1.811  0.639  0.895  1.265  1.55  2.021];

% 用多变量线性回归方法估计动力学参数
y = log(negr0m);
x1 = log(PA0);
x2 = log(PB0);
y = y';
X = [ones(size(y))  x1'  x2'];
[b,bint] = regress(y,X,0.1);
k = exp(b(1))
n = b(2)
m = b(3)

% 用多变量非线性回归方法（以线性回归的结果作为非线性回归的初值）
beta0 = [k  n  m];
lb = [0 0 0];
ub = [1 3 3];
[beta,resnorm,resid,exitflag,output,lambda,jacobian] = ...
     lsqnonlin(@ObjFunc,beta0,lb,ub);
ci = nlparci(beta,resid,jacobian)

% 残差关于拟合值的残差图
negrA0c = Rate(beta,PA0,PB0);
plot(negrA0c,resid,'*')
xlabel('反应速率拟合值, torr s^-^1')
ylabel('残差R, torr s^-^1')
refline(0,0)

% 参数辨识结果
fprintf('Estimated Parameters:\n')
fprintf('\tk = %.4f ± %.4f\n',beta(1),ci(1,2)-beta(1))
fprintf('\tn = %.2f ± %.2f\n',beta(2),ci(2,2)-beta(2))
fprintf('\tm = %.2f ± %.2f\n',beta(3),ci(3,2)-beta(3))
fprintf('\tThe sum of the squares is: %.1e\n\n',resnorm)

% ------------------------------------------------------------------
function f = ObjFunc(beta)
global negr0m PA0 PB0 
f = negr0m - Rate(beta,PA0,PB0);

% ------------------------------------------------------------------
function negrA = Rate(beta,PA,PB)
negrA = beta(1)*PA.^beta(2).*PB.^beta(3);   % k=beta(1),n=beta(2),m=beta(3);