function parafitN2
clear all
clc
% t/s Fe(2) H2O2 4-Cp dilos / mol/L
Kinetics=[0 0.125 2.5 1 0
100 0.1 1.2 0.5 0.1000
200 0.1 0.5 0.2 0.22
400 0.1 0.15 0.1 0.24
900 0.1 0 0.1 0.25 ]*1e-3; %%用于拟合的实验数据
B0=[4e9 0.6e9 (2.99)*1e11 (1.00)*1e9 (2.00)*1e7 (4.90)*1e9 (9.58)*1e5 400 40];
lb=[0 0 0 0 0 0 0 0 40];
x0=(1e-3)*[0.125 0 2.5 0 0 0 1 0 0 0 0 0];
yexp = Kinetics ; % yexp: 实验数据[x1 x4 x5 x6]
% 使用函数lsqnonlin()进行参数估计
options = optimset('largescale','off','display','iter');
options=optimset(options,'tolx',1e-100);
options=optimset(options,'tolfun',1e-100);
[B,resnorm,residual,exitflag,output,lambda,jacobian] = ...
lsqnonlin(@ObjFunc7LNL,B0,lb,[],options,x0,yexp);
ci = nlparci(B,residual,jacobian);
fprintf('\n\n使用函数lsqnonlin()估计得到的参数值为:\n')
fprintf('\tk16 = %.11f\n',B(1))
fprintf('\tk17 = %.11f\n',B(2))
fprintf('\tk18 = %.11f\n',B(3))
fprintf('\tk21 = %.11f\n',B(4))
fprintf('\tk22 = %.11f\n',B(5))
fprintf('\tk23 = %.11f\n',B(6))
fprintf('\tk24 = %.11f\n',B(7))
fprintf('\tk25 = %.11f\n',B(8))
fprintf('\tk26 = %.11f\n',B(9))
fprintf(' 所求残差为: %.1e\n\n',resnorm)
% ------------------------------------------------------------------
function f = ObjFunc7LNL(B,x0,yexp) %目标函数=实验值和和理论值之差
tspan = [0 100 200 400 900];
[t x] = ode23s(@KineticEqs,tspan,x0,[],B);
f1 = x(:,1) - yexp(:,2);
f2 = x(:,3) - yexp(:,3);
f3 = x(:,7) - yexp(:,4);
f4 = x(:,8) - yexp(:,5);
f = [f1 f2 f3 f4];
% ------------------------------------------------------------------
function dxdt = KineticEqs(t,x,B)
% 反应模型方程
k(1)=76; k(2)=0.01; k(3)=(1.0e+7)*2.7;k(4)=(1.0e+5)*1.58; k(5)=1.0e+10;k(6)=3.2*(1.0e+8); k(7)=1.2*(1.0e+6); k(8)=3.1*(1.0e+5);k(9)=(1.0e+7) ;k(10)=5*(1.0e+7); k(11)=4.2*(1.0e+9); k(12)=8.3*(1.0e+5); k(13)=(1.0e+10); k(14)=(1.0e+10); k(15)=9.7*(1.0e+7);
r1=k(1)*x(1)*x(3);r2 = k(2)*x(2)*x(3); r3 = k(3)*x(4)*x(3); r4 = k(4)*x(5);
r5 = k(5)*(1e-3)*x(6);r6 = k(6)*x(4)*x(1);r7 = k(7)*x(5)*x(1)*1e-3; r8 = k(8)*x(5)*x(2)*1e-3;
r9 = k(9)*x(6)*x(1)*1e-6; r10 = k(10)*x(6)*x(2);r11 = k(11)*x(4)*x(4);r12 = k(12)*x(5)*x(5);
r13 = k(13)*x(4)*x(5);r14 = k(14)*x(4)*x(6);r15 = k(15)*x(5)*x(6);
r16 = B(1)*x(7)*x(4);
r17 = B(2)*x(7)*x(4);
r18 = B(3)*x(9)*x(4);
r21 = B(4)*x(8)*x(4);
r22 = B(5)*x(8)*x(2)*x(2);
r23 = B(6)*x(11)*x(4);
r24 = B(7)*x(12)*x(4);
r25 = B(8)*x(12)*x(2);
r26 = B(9)*x(2)*x(12)*0.3;
dx(1)=-r1+r2-r6-r7+r8-r9+r10+2*r22+r25;
%检测指标[Fe2 +]:
dx(2)= -(-r1+r2-r6-r7+r8-r9+r10+2*r22+r25)-r26;
%[Fe3+ ]
dx(3)=-r1-r2-r3+r7+r9+r11+r12+r15;% 原文“-r15”
%检测指标[h2o2]
dx(4)=r1-r3-r6-r11-r13-r14-r16-r21-r23-r24-r18;
%[·OH ]:
dx(5)=r2-r4+r5-r7-r8-r12-r13-r15;
%[HO2·]
dx(6)=r4-r5-r9-r10-r14-r15;
%x(o2)
dx(7)=-r16-r17;
%检测指标[4v-xP]
dx(8)=r17+r18-r21-r22;
%检测指标[diols ]
dx(9)=r16-r18;
%[xlDHxD ]
dx(10)=0;
%[xlDHxDP ]
dx(11)=r21+r22-r23;
%[B Q]
dx(12)=3*r23-r24-r25-r26;
%aSS
dxdt=[ dx(1);dx(2);dx(3);dx(4); dx(5);dx(6);dx(7);dx(8);dx(9); dx(10);dx(11);dx(12)];,