[GENERAL INFORMATION]
Function Name=Exchange
Brief Description=Exchange reaction AB + CD -> AC + BD
Function Source=N/A
Function Type=User-Defined
Function Form=Equations
Number Of Parameters=9
Number Of Independent Variables=2
Number Of Dependent Variables=1
Analytical Derivatives for User-Defined=Off


[FITTING PARAMETERS]
Naming Method=User-Defined
Names=N,K,DH,AB0,CDsyr,CD0,BD0,hd,V0
Meanings=
Initial Values=1(V),100(V),--(V),--(F),--(F),0(F),0(F),-0.1(V),1.3187(F)
Lower Bounds=--,--,--
Upper Bounds=--,--,--
Number Of Significant Digits=6,6,6,6,6,6,6,6,6


[FORMULA]

double ABi,At,Ap,Fi,F,C0t,C0p,Ct,Cp,ACt,ACp,B0,B0t,B0p,Bt,Bp,p,s,yt,yp;

ABi=N*AB0;
At=1.0/(1.0/ABi+XMt/N/CDsyr);
Fi=exp(-injV/V0/1E3);
F=At/ABi;
Ap=At/Fi;
B0=ABi+N*BD0;
Bt=F*B0;
Bp=Bt/Fi;
C0t=F*CD0;
C0p=C0t/Fi;
Ct=At*XMt/N+C0t;
Cp=CDsyr*(1.0-Ap/AB0)+C0p;
ACt=At*Ct/(Bt+Ct);
ACp=Ap*Cp/(Bp+Cp);
p=abs(K-1.0);
for ( ; p>0.0 ; )
{
s=(K-1.0)/abs(K-1.0);
yt=At+Ct+(At-Bt)/K;
yp=Ap+Cp+(Ap-Bp)/K;
ACt=0.5*K/(K-1.0)*(yt-s*sqrt(yt*yt-4.0*(K-1)/K*At*Ct));
ACp=0.5*K/(K-1.0)*(yp-s*sqrt(yp*yp-4.0*(K-1)/K*Ap*Cp));
p=-1.0;
};
NDH=(V0*DH*(ACt-Fi*ACp)+hd)/injV/CDsyr*1E3;


[CONSTRAINTS]



[CONSTANTS]


[Parameters Initialization]



[INITIALIZATIONS]



[AFTER FITTING]
/*Scripts to be executed after fitting, a good place for generating results.*/
%W=%H;		//rewrite fit.p to include new variables
%Z=%H![fit.p].text$;
%B=%[%Z,@1];
%B=%B\r\n%[%Z,@2];
%B=%B\r\n\i(\g(c))\+(2)/DoF = $(nlsf.chisqr,*4);
S=DH/(temp_%Q+273.15)+1.987*ln(K);
G=-1.987*(temp_%Q+273.15)*ln(K);
Ge=1.987*(temp_%Q+273.15)/K*nlsf.e2;
Se=sqrt((nlsf.e3)^2+Ge^2)/(temp_%Q+273.15);
TS=-(temp_%Q+273.15)*S;
TSe=(temp_%Q+273.15)*Se;
%Z="";
%Z=%Z\r\nTemp =\t $(temp_%Q) \+(o)C;
%Z=%Z\r\n[AB]\-(0) =\t $(nlsf.p4,*4) \(177) $(nlsf.e4,*4) mM;
%Z=%Z\r\n[CD]\-(Syr) =\t $(nlsf.p5,*4) \(177) $(nlsf.e5,*4) mM;
%Z=%Z\r\n[CD]\-(0,cell) =\t $(nlsf.p6,*4) \(177) $(nlsf.e6,*4) mM;
%Z=%Z\r\n[BD]\-(0,cell) =\t $(nlsf.p7,*4) \(177) $(nlsf.e7,*4) mM;
%Z=%Z\r\n\i(N) =\t $(nlsf.p1,*4) \(177) $(nlsf.e1,*4);
%Z=%Z\r\n\i(K) =\t $(nlsf.p2,*4) \(177) $(nlsf.e2,*4);
%Z=%Z\r\n\g(D)\i(H) =\t $(nlsf.p3,*4) \(177) $(nlsf.e3,*4) cal mol\+(-1);
%Z=%Z\r\n\g(D)\i(G)\+(o) =\t $($(G),*4) \(177) $($(Ge),*4) cal mol\+(-1);
%Z=%Z\r\n\i(-)\i(T)\g(D)\i(S)\+(o) =\t $($(TS),*4) \(177) $($(TSe),*4) cal mol\+(-1);
%Z=%Z\r\n\g(D)\i(S)\+(o) =\t $($(S),*4) \(177) $($(Se),*4) cal mol\+(-1) K\+(-1);
%Z=%Z\r\n\i(h\-(dil)) =\t $(nlsf.p8,*4) \(177) $(nlsf.e8,*4) cal mol\+(-1);
label -s -sa -n fit.p %B%Z;
SaveRedirection=type.Redirection(16,3);	// SDB 1/7/99 REPORT_TO_OUTPUTLOG
type.BeginResults();		/// RKM 12/10/98 v6.0141 REPORT_TO_OUTPUTLOG
type -a %B;
type -a Chisqr/DoF\t$(nlsf.chisqr,*4);
type -a N\t$(nlsf.p1,*4)\t$(nlsf.e1,*4);
type -a K\t$(nlsf.p2,*4)\t$(nlsf.e2,*4);
type -a G\t$($(G),*4)\t$($(Ge),*4);
type -a H\t$(nlsf.p3,*4)\t$(nlsf.e3,*4);
type -a -TS\t$($(TS),*4)\t$($(TSe),*4);
type -a S\t$($(S),*4)\t$($(Se),*4);
type -a HD\t$(nlsf.p8,*4)\t$(nlsf.e8,*4);
type.EndResults();
type.Redirection=SaveRedirection; // restore previous redirection.
delete -v SaveRedirection;
win -a %W;
queue {legend;}


[ON PARAM CHANGE]



[INDEPENDENT VARIABLES]
injV=
XMt=


[DEPENDENT VARIABLES]
NDH=


[CONTROLS]
General Linear Constraints=Off
Initialization Scripts=Off
Scripts After Fitting=On
Number Of Duplicates=N/A
Duplicate Offset=N/A
Duplicate Unit=N/A
Generate Curves After Fitting=Yes
Curve Point Spacing=Same X as Fitting Data
Generate Peaks After Fitting=No
Generate Peaks During Fitting=No
Generate Peaks with Baseline=No
Paste Parameters to Plot After Fitting=Yes
Paste Parameters to Notes Window After Fitting=Yes
Generate Residuals After Fitting=No
Keep Parameters=Yes
Enable Parameters Initialization=N/A
Compile On Param Change Script=0


[COMPILE FUNCTION]
Compile=1
Compile Parameters Initialization=1
On Param Change Scripts Enabled=N/A