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´íÎóʹÓà odearguments (µÚ 93 ÐÐ)£»FUNC ±ØÐë·µ»ØÁÐÏòÁ¿£¬³ö´í ode45 (µÚ 115 ÐÐ)£¬odearguments(FcnHandlesUsed, solver_name, ode, tspan, y0, options, varargin);
³ö´í Kinetics>fun (µÚ 67 ÐÐ)£¬[t,x]=ode45(@func,tspan,x0,[],k)£»
³ö´í lsqnonlin (µÚ 218 ÐÐ)£¬initVals.F = feval(funfcn{3},xCurrent,varargin{:});³ö´í Kinetics (µÚ 18 ÐÐ)£¬lsqnonlin(@fun,k0,lb,ub,[],yexp);%·ÇÏßÐÔ×îС¶þ³Ë·¨¡£ÔÒò:Failure in initial objective function evaluation. LSQNONLIN cannot continue.
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function Kinetics
%·´Ó¦Ò»£ºA+B=C+M
%r=k*XA*XB-K*XC*XM
%·´Ó¦¶þ£ºA+C=D+M
%r=K*XA*XC-K*XD*XM
%·´Ó¦Èý£ºB+C=E+M
%r=K*XB*XC-K*XE*XM
%XM=0.175
clc
clear all;
global a b
tspan=[0.5 1 4 6 8 12 16];
yexp=xlsread('reaction.xls');
k0=[0.1 0.01 0.01 0.001 0.001 0.001];%²ÎÊý³õÖµ
lb=[0 0 0 0 0 0];%ϱ߽ç
ub=[+inf +inf +inf +inf +inf +inf];%Éϱ߽ç
[k,resnorm,residual,exitflag,output,lambda,jacobian]=...
lsqnonlin(@fun,k0,lb,ub,[],yexp);%·ÇÏßÐÔ×îС¶þ³Ë·¨
tspan=[0.5 1 4 6 8 12 16];
a=1;
b=a+6;
x0=yexp(a,;%»ý·Ö³õÖµ
[t,x]=ode45(@func,tspan,x0,[],k);
t1=linspace(0.5,16,200);
ya1=spline(t,x(:,1),t1);%¶¯Á¦Ñ§¼ÆËãµÃµ½µÄµã½øÐÐÑùÌõ²åÖµ
ya2=spline(t,x(:,2),t1);
ya3=spline(t,x(:,3),t1);
ya4=spline(t,x(:,4),t1);
ya5=spline(t,x(:,5),t1);
for m=1:7
for n=1:5
yy(a+m-1,n)=x(m,n);%ÿһ´ÎµÄÖµ´æÈëyy¾ØÕó
end
end
figure(1)
plot(tspan,yexp(a:b,1),'k^',t1,ya1,'k-',tspan,yexp(a:b,2),'ro',t1,ya2,'r-',tspan,yexp(a:b,3),'bd',t1,ya3,'b-',...
tspan,yexp(a:b,4),'g*',t1,ya4,'g-',tspan,yexp(a:b,5),'yp',t1,ya5,'y-');
legend('','AŨ¶È','','BŨ¶È','','CŨ¶È','','DŨ¶È','','EŨ¶È');
xlabel('t(h)');ylabel('Ũ¶È(mol/L)');title('170¡æ 0.1wt%´ß»¯¼Á');
t1=linspace(0.5,16,200);
z1=spline(t,yy(1:7,1),t1);
h1=spline(t,yy(1:7,2),t1);
s1=spline(t,yy(1:7,3),t1);
b1=spline(t,yy(1:7,4),t1);
u1=spline(t,yy(1:7,5),t1);
xlswrite('result.xls',[t1' z1' h1' s1' b1' u1'],'sheet1');
xlswrite('result.xls',residual,'sheet2');
Ne = length(yexp(:,2)); %Ä£ÐÍÊʶ¨ÐÔÅбð
Np = length(k);
[rho2,F] = rho2_F(k,yexp,resnorm,Ne,Np);
ci=nlparci(k,residual,jacobian)
fprintf('\t k1,0=%.1f ¡À %.4f\n',k(1),ci(1,2)-k(1));
fprintf('\t k2,0=%.1f ¡À %.4f\n',k(2),ci(2,2)-k(2));
fprintf('\t k3,0=%.1f ¡À %.4f\n',k(3),ci(3,2)-k(3));
fprintf('\t k4,0=%.1f ¡À %.4f\n',k(4),ci(4,2)-k(4));
fprintf('\t k5,0=%.1f ¡À %.4f\n',k(5),ci(5,2)-k(5));
fprintf('\t ²Ð²îƽ·½ºÍ£º%.3f\n',resnorm)
fprintf('\t ʵÑéµãÊýºÍ×ÔÓɶȷֱðΪ Ne = %dºÍ Np = %d\n',Ne,Np)
fprintf('\t ¾ö¶¨ÐÔÖ¸±ê¦Ñ^2: %.4f\n',rho2)
fprintf('\t F±È: %.3f\n\n',F)
%=================================================================================
function f=fun(k,yexp)
f=[];
tspan=[0.5 1 4 6 8 12 16];
a=1;
x0=yexp(a,;
[t,x]=ode45(@func,tspan,x0,[],k)
d=a+6;
yc1=x(:,1);
yc2=x(:,2);
yc3=x(:,3);
yc4=x(:,4);
yc5=x(:,5);
f11=yexp(a:d,1)-yc1;
f12=yexp(a:d,2)-yc2;
f13=yexp(a:d,3)-yc3;
f14=yexp(a:d,4)-yc4;
f15=yexp(a:d,5)-yc5;
ff=[f11 f12 f13 f14 f15];
f=[f;ff];
%=================================================================================
function dxdt=func(t,x,k)
r1=-k(1)*x(1)*x(2)-k(2)*x(1)*x(3)+k(4)*x(3)*0.175+k(5)*x(4)*0.175;
r2=-k(1)*x(1)*x(2)-k(3)*x(2)*x(3)+k(4)*x(3)*0.175+k(6)*x(5)*0.175;
r3=k(1)*x(1)*x(2)+k(5)*x(4)*0.175+k(6)*x(5)*0.175-k(2)*x(1)*x(3)-k(3)*x(2)*x(3)-k(4)*x(3)*0.175;
r4=k(2)*x(1)*x(3)-k(5)*x(4)*0.175;
r5=k(3)*x(2)*x(3)-k(6)*x(5)*0.175;
dxdt=[r1 r2 r3 r4 r5]
%=================================================================================
function [rho2,F] = rho2_F(k,yexp,s,Ne,Np)
y=yexp.^2;
sy = sum(y();
rho2 = 1 - s/sy; %rho2: ¾ö¶¨ÐÔÖ¸±ê
F = (sy - s)*(Ne-Np)/(Np*s); %F£ºF±È |