Nothing
R/prepare.R
In HomoPolymer: Theoretical Model to Simulate Radical Polymerization
Defines functions
prepare
Documented in
prepare
prepare <-function(DBpp,DBk,recipe.inp,process.inp,flow.inp,interact=TRUE){
Kpf<-function(T){return(Kp0*exp(-Ep/1.987/T))}
Kdf<-function(T){return(Kd0*exp(-Ed/1.987/T))}
Kfz<-function(T){return(Kfz0*exp(-Efz/1.987/T))}
Kfm<-function(T){return(Kfm0*exp(-Efm/1.987/T))}
Kfs<-function(T){return(Kfs0*exp(-Efs/1.987/T))}
Kfp<-function(T){return(Kfp0*exp(-Efp/1.987/T))}
Kps<-function(T){return(Kps0*exp(-Eps/1.987/T))}
Kpss<-function(T){return(Kpss0*exp(-Epss/1.987/T))}
KfCTA<-function(T){return(KfCTA0*exp(-EfCTA/1.987/T))}
KfCCTA<-function(T){return(KfCCTA0*exp(-EfCCTA/1.987/T))}
Ktf<-function(T){return(Kt0*exp(-Et/1.987/T))}
Ktd<-function(T){return(Ktd0*exp(-Etd/1.987/T))}
Ktc<-function(T){return(Ktc0*exp(-Etc/1.987/T))}
roM<-function(T){return(roM1+roM2*(T-273.15))}
roS<-function(T){return(roS1+roS2*(T-273.15))}
roP<-function(T){return(roP1+roP2*(T-273.15))}
y<-rep(0,19)
names(y)<-c('M','X','Vl','HA','I','S','P','Z','CTA','CCTA','Na','T','Mnm','Mwm','Mu0','Mu1','Mu2','BN3','BN4')
pars<-rep(0,95)
names(pars)<-c('Tin','FinM','FinI','FinZ','FinS','FinCTA','FinCCTA','FinNa','FWout','Kratio',
'MWM','MWI','MWZ','MWS','MWCTA','MWCCTA','MWNa','H0','CpM','CpS','CpP','Xlim','KdisM','roM2',
'roP2','DHp','Tj','UA','Akt','Ekt','A','Mwr','Vfr','pH0','KdisP','Akp','Ekp','B','Akd','Ekd',
'V0fM','V0fS','V0fP','alfaM','alfaS','alfaP','TgM','TgS','TgP','Rg','LIN','ISOT','M0','Vl0',
'I0','S0','Z0','CTA0','CCTA0','Na0','T0','DCP','DCT','DCI','ST','RT','delta','a','sigma','jc',
'tinM','tendM','tinI','tendI','tinS','tendS','tinZ','tendZ','tinCTA','tendCTA','tinCCTA','DPH',
'tendCCTA','tinNa','tendNa','tinout','tendout','FinM0','FinI0','FinZ0','FinS0','FinCTA0',
'FinCCTA0','FinNa0','FWout0')
if(interact){
nMedium<-3
while(nMedium>2){
recipe<-inpbox_reaction_formulation(DBpp,recipe.inp)
if(is.null(recipe))return()
recipe.inp<-recipe
recipe[recipe[,1]<0,]<-0
idm<-recipe[1,1]
idi<-recipe[2,1]
ids<-recipe[3,1]
idz<-recipe[4,1]
idt<-recipe[5,1]
idc<-recipe[6,1]
print(' ',quote=FALSE)
print('System Description',quote=FALSE)
print('----------------------------------------',quote=FALSE)
print(paste('Monomer :',DBpp$name[DBpp$type=='M'][idm],sep=' '),quote=FALSE)
print(paste('Initiator :',DBpp$name[DBpp$type=='I'][idi],sep=' '),quote=FALSE)
print(paste('Solvent :',DBpp$name[DBpp$type=='S'][ids],sep=' '),quote=FALSE)
print(paste('Inhibitor :',DBpp$name[DBpp$type=='H'][idz],sep=' '),quote=FALSE)
print(paste('Transfer Agent:',DBpp$name[DBpp$type=='T'][idt],sep=' '),quote=FALSE)
print(paste('Catalytic TA :',DBpp$name[DBpp$type=='C'][idc],sep=' '),quote=FALSE)
print('----------------------------------------',quote=FALSE)
print(' ',quote=FALSE)
Medium<-unique(factor(c(
DBpp$Medium[DBpp$type=='M'][idm],
DBpp$Medium[DBpp$type=='I'][idi],
DBpp$Medium[DBpp$type=='S'][ids],
DBpp$Medium[DBpp$type=='H'][idz],
DBpp$Medium[DBpp$type=='T'][idt],
DBpp$Medium[DBpp$type=='C'][idc]))
)
nMedium<-nlevels(Medium)
if(nMedium>2)messagebox('The system is not homogeneous. Please make a correct choice')
if(nMedium==2){
if(Medium[1]=='B')nMedium<-nMedium-1
if(Medium[2]=='B')nMedium<-nMedium-1
}
}
}else{
recipe<-recipe.inp
recipe[recipe[,1]<0,]<-0
idm<-recipe[1,1]
idi<-recipe[2,1]
ids<-recipe[3,1]
idz<-recipe[4,1]
idt<-recipe[5,1]
idc<-recipe[6,1]
}
y['M']<-recipe[1,2] #M kg
y['I']<-recipe[2,2] #I kg
y['S']<-recipe[3,2] #S kg
y['Z']<-recipe[4,2] #Z kg
y['CTA']<-recipe[5,2] #CTA kg
y['CCTA']<-recipe[6,2] #CCTA kg
Rg<-1.987
pars['Rg']<-1.987 #cal/K/mol
pars['Kratio']<-0.18
pars['H0']<-0 #cal/mol
pars['LIN']<-TRUE
Kp0<-DBk$K0[(DBk$type=='Kp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Ep<-DBk$E[(DBk$type=='Kp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Kfm0<-DBk$K0[(DBk$type=='Kfm')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Efm<-DBk$E[(DBk$type=='Kfm')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Kfp0<-DBk$K0[(DBk$type=='Kfp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Efp<-DBk$E[(DBk$type=='Kfp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Kps0<-DBk$K0[(DBk$type=='Kps')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Eps<-DBk$E[(DBk$type=='Kps')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Kpss0<-DBk$K0[(DBk$type=='Kpss')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Epss<-DBk$E[(DBk$type=='Kpss')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
if((Kps0!=0)|(Kpss0!=0))pars['LIN']<-FALSE
Kt0<-DBk$K0[(DBk$type=='Kt')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Et<-DBk$E[(DBk$type=='Kt')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Ktd0<-DBk$K0[(DBk$type=='Ktd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Etd<-DBk$E[(DBk$type=='Ktd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Ktc0<-DBk$K0[(DBk$type=='Ktc')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Etc<-DBk$E[(DBk$type=='Ktc')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
roM1<-DBpp$ro1[DBpp$type=='M'][idm]
roM2<-DBpp$ro2[DBpp$type=='M'][idm]
roP1<-DBpp$ro1[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
roP2<-DBpp$ro2[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
pars['roM2']<-roM2
pars['roP2']<-roP2
pars['MWM']<-DBpp$MW[DBpp$type=='M'][idm]
pars['KdisM']<-DBpp$Keq[DBpp$type=='M'][idm]
pars['KdisP']<-DBpp$Keq[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
pars['Akt']<-DBk$Ak[(DBk$type=='Kt')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
pars['Ekt']<-DBk$Ek[(DBk$type=='Kt')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
pars['A']<-DBk$ABC[(DBk$type=='Kt')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
pars['Akp']<-DBk$Ak[(DBk$type=='Kp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
pars['Ekp']<-DBk$Ek[(DBk$type=='Kp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
pars['B']<-DBk$ABC[(DBk$type=='Kp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
pars['V0fM']<-DBpp$V0f[DBpp$type=='M'][idm]
pars['V0fP']<-DBpp$V0f[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
pars['alfaM']<-DBpp$alfa[DBpp$type=='M'][idm]
pars['alfaP']<-DBpp$alfa[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
pars['TgM']<-DBpp$Tg[DBpp$type=='M'][idm]
pars['TgP']<-DBpp$Tg[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
pars['CpM']<-DBpp$Cp[DBpp$type=='M'][idm]
pars['CpP']<-DBpp$Cp[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
pars['DHp']<-DBpp$DHp[DBpp$type=='M'][idm]
pars['delta']<-DBpp$delta[DBpp$type=='M'][idm]
pars['a']<-DBpp$a[DBpp$type=='M'][idm]
pars['sigma']<-DBpp$sigma[DBpp$type=='M'][idm]
pars['jc']<-DBpp$jc[DBpp$type=='M'][idm]
pars['Mwr']<-1
pars['Vfr']<-1
pars['MWNa']<-0
if(interact){
process<-unlist(inpbox_computational_options(process.inp))
if(is.null(process))return()
process.inp<-process
}else{
process<-process.inp
}
tin<-as.numeric(process[5])
tend<-as.numeric(process[3])
y['T']<-as.numeric(process[1])+273.16 #T K
y['Na']<-as.numeric(process[7]) #Na mol/L
pars['Tin']<-as.numeric(process[9])+273.16 #Tin K
pars['Tj']<-as.numeric(process[10])+273.16 #Tj K
pars['UA']<-as.numeric(process[2]) #UA cal/C min
pars['ISOT']<-as.logical(process[20])
pars['DCP']<-as.logical(process[11])
pars['DCT']<-as.logical(process[13])
pars['DCI']<-as.logical(process[15])
pars['DPH']<-as.logical(process[17])
pars['ST']<-as.logical(process[12])
pars['RT']<-as.logical(process[14])
pars['Xlim']<-as.numeric(process[4])
if(pars['Xlim']==0)pars['Xlim']<-0.99
pars['pH0']<-as.numeric(process[6])
# control of consistency in case of water soluble monomers
if((is.na(pars['KdisM']))&(pars['pH0']!=0)){
print('ATTENTION : pH seems to be set with monomers not soluble in water. pH set to 0',quote=FALSE)
pars['pH0']<-0
}
y['Vl']<-y['M']/roM(y['T'])
Kd0<-0
Ed<-0
Akd<-0
Ekd<-0
if(idi>0){
pars['MWI']<-DBpp$MW[DBpp$type=='I'][idi]
y['I']<-y['I']/pars['MWI']*1000/y['Vl'] #I mol/L
if(sum((DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm])))!=0){
Kd0<-DBk$K0[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Ed<-DBk$E[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Akd<-DBk$Ak[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Ekd<-DBk$Ek[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
}else{
if(interact)print('Kd for specific pairs monomer/initiator is not found: kinetic constant for Methylmethacrylate is used',quote=FALSE)
Kd0<-DBk$K0[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2=='MMA')]
Ed<-DBk$E[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2=='MMA')]
Akd<-DBk$Ak[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2=='MMA')]
Ekd<-DBk$Ek[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2=='MMA')]
}
}
Kfz0<-0
Efz<-0
if(idz>0){
pars['MWZ']<-DBpp$MW[DBpp$type=='H'][idz]
y['Z']<-y['Z']/pars['MWZ']*1000/y['Vl'] #Z mol/L
if(sum((DBk$type=='Kfz')&(DBk$code1==as.character(DBpp$code[DBpp$type=='H'][idz]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm])))!=0){
Kfz0<-DBk$K0[(DBk$type=='Kfz')&(DBk$code1==as.character(DBpp$code[DBpp$type=='H'][idz]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Efz<- DBk$E [(DBk$type=='Kfz')&(DBk$code1==as.character(DBpp$code[DBpp$type=='H'][idz]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
}else{
if(interact)print('Kfz for specific pairs monomer/inhibitor is not found: kinetic constant for Methylmethacrylate is used',quote=FALSE)
Kfz0<-DBk$K0[(DBk$type=='Kfz')&(DBk$code1==as.character(DBpp$code[DBpp$type=='H'][idz]))&(DBk$code2=='MMA')]
Efz<- DBk$E [(DBk$type=='Kfz')&(DBk$code1==as.character(DBpp$code[DBpp$type=='H'][idz]))&(DBk$code2=='MMA')]
}
}
KfCCTA0<-0
EfCCTA<-0
if(idc>0){
pars['MWCCTA']<-DBpp$MW[DBpp$type=='C'][idc]
y['CCTA']<-y['CCTA']/pars['MWCCTA']*1000/y['Vl'] #CCTA mol/L
if(sum((DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='C'][idc]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm])))!=0){
KfCCTA0<-DBk$K0[(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='C'][idc]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
EfCCTA<-DBk$E [(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='C'][idc]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
}else{
if(interact)print('Kft for specific pairs monomer/transfer is not found: kinetic constant for Methylmethacrylate is used',quote=FALSE)
KfCCTA0<-DBk$K0[(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='C'][idc]))&(DBk$code2=='MMA')]
EfCCTA<-DBk$E [(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='C'][idc]))&(DBk$code2=='MMA')]
}
}
KfCTA0<-0
EfCTA<-0
if(idt>0){
pars['MWCTA']<-DBpp$MW[DBpp$type=='T'][idt]
y['CTA']<-y['CTA']/pars['MWCTA']*1000/y['Vl'] #CTA mol/L
if(sum((DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='T'][idt]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm])))!=0){
KfCTA0<-DBk$K0[(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='T'][idt]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
EfCTA<-DBk$E [(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='T'][idt]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
}else{
if(interact)print('Kft for specific pairs monomer/transfer is not found: kinetic constant for Methylmethacrylate is used',quote=FALSE)
KfCTA0<-DBk$K0[(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='T'][idt]))&(DBk$code2=='MMA')]
EfCTA<-DBk$E [(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='T'][idt]))&(DBk$code2=='MMA')]
}
}
Kfs0<-0
Efs<-0
if(ids>0){
roS1<-DBpp$ro1[DBpp$type=='S'][ids]
roS2<-DBpp$ro2[DBpp$type=='S'][ids]
y['Vl']<-y['Vl']+y['S']/roS(y['T'])
pars['MWS']<-DBpp$MW[DBpp$type=='S'][ids]
y['S']<-y['S']/pars['MWS']*1000/y['Vl'] #S mol/L
if(sum((DBk$type=='Kfs')&(DBk$code1==as.character(DBpp$code[DBpp$type=='S'][ids]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm])))!=0){
Kfs0<-DBk$K0[(DBk$type=='Kfs')&(DBk$code1==as.character(DBpp$code[DBpp$type=='S'][ids]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Efs<- DBk$E [(DBk$type=='Kfs')&(DBk$code1==as.character(DBpp$code[DBpp$type=='S'][ids]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
}else{
if(interact)print('Kfs for specific pairs monomer/solvent is not found: kinetic constant for Methylmethacrylate is used',quote=FALSE)
Kfs0<-DBk$K0[(DBk$type=='Kfs')&(DBk$code1==as.character(DBpp$code[DBpp$type=='S'][ids]))&(DBk$code2=='MMA')]
Efs<- DBk$E [(DBk$type=='Kfs')&(DBk$code1==as.character(DBpp$code[DBpp$type=='S'][ids]))&(DBk$code2=='MMA')]
}
if(length(Kfs0)==0)Kfs0<-0
if(length(Efs)==0)Efs<-0
pars['V0fS']<-DBpp$V0f[DBpp$type=='S'][ids]
pars['alfaS']<-DBpp$alfa[DBpp$type=='S'][ids]
pars['TgS']<-DBpp$Tg[DBpp$type=='S'][ids]
pars['CpS']<-DBpp$Cp[DBpp$type=='S'][ids]
}
y['M']<-y['M']/pars['MWM']*1000/y['Vl'] #M mol/L
y['HA']<-y['M']
if(pars['pH0']!=0)y['HA']<-y['M']/(1+10^(pars['pH0']-pars['KdisM'])) #HA mol/L
pars['M0']<-y['M']
pars['HA0']<-y['HA']
pars['Vl0']<-y['Vl']
pars['I0']<-y['I']
pars['S0']<-y['S']
pars['Z0']<-y['Z']
pars['CTA0']<-y['CTA']
pars['CCTA0']<-y['CCTA']
pars['T0']<-y['T']
pars['Na0']<-y['Na']
# control on pH consistency
if((!is.na(pars['KdisM']))&(pars['pH0']==0)){
print('ATTENTION : pH is not set with dissociating monomers. We try to evaluate it.',quote=FALSE)
if(y['Na']!=0){
pH<-pars['KdisM']+log10(y['Na']/(y['M']-y['Na']))
if((pH>=0)&(pH<=14)){
print(paste('Approximate pH :',format(pH,digits=4),sep=' '),quote=FALSE)
pars['pH0']<-pH
}else{
print('Evaluated pH is outside physical limits !',quote=FALSE)
}
}else{
print('ATTENTION : even cations concentration is missing !',quote=FALSE)
return()
}
}
# control on cation concentration consistency
if((!is.na(pars['KdisM']))&(y['Na']==0)){
print('ATTENTION : Na+ is null. Dissociation is given by pKa value',quote=FALSE)
if(pars['pH0']!=0){
y['Na']<-y['M']*10^(pars['pH0']-pars['KdisM'])/(1+10^(pars['pH0']-pars['KdisM']))+10^(pars['pH0']-14)-10^(-pars['pH0'])
if((y['Na']<=y['M'])&(y['Na']>0)){
print(paste('The calculated Na+ concentration is:',format(y['Na'],digits=4),sep=''),quote=FALSE)
}else{
print('ATTENTION : it is not possible to get a reliable Na+ value!',quote=FALSE)
return()
}
}else{
print('ATTENTION : even pH is missing !',quote=FALSE)
return()
}
}
if(interact){
flow.inp<-lapply(1:8,function(i){flow.inp[[i]]<-c(flow.inp[[i]][1],flow.inp[[i]][2],tend)})
flow<-inpbox_flow_options(flow.inp)
if(is.null(flow))return()
flow.inp<-flow
}else{
flow<-flow.inp
}
pars['FinM0']<-flow[[1]][1] #kg/min
pars['tinM']<-flow[[1]][2] #min
pars['tendM']<-flow[[1]][3] #min
pars['FinI0']<-flow[[2]][1] #kg/min
pars['tinI']<-flow[[2]][2] #min
pars['tendI']<-flow[[2]][3] #min
pars['FinS0']<-flow[[3]][1] #kg/min
pars['tinS']<-flow[[3]][2] #min
pars['tendS']<-flow[[3]][3] #min
pars['FinZ0']<-flow[[4]][1] #kg/min
pars['tinZ']<-flow[[4]][2] #min
pars['tendZ']<-flow[[4]][3] #min
pars['FinCTA0']<-flow[[5]][1] #kg/min
pars['tinCTA']<-flow[[5]][2] #min
pars['tendCTA']<-flow[[5]][3] #min
pars['FinCCTA0']<-flow[[6]][1] #kg/min
pars['tinCCTA']<-flow[[6]][2] #min
pars['tendCCTA']<-flow[[6]][3] #min
pars['FinNa0']<-flow[[7]][1] #kg/min
pars['tinNa']<-flow[[7]][2] #min
pars['tendNa']<-flow[[7]][3] #min
pars['FWout0']<-flow[[8]][1] #kg/min
pars['tinout']<-flow[[8]][2] #min
pars['tendout']<-flow[[8]][3] #min
tstep<-c(tin,tend,pars['tinM'],pars['tendM'],pars['tinI'],pars['tendI'],pars['tinS'],
pars['tendS'],pars['tinZ'],pars['tendZ'],pars['tinCTA'],pars['tendCTA'],pars['tinCCTA'],
pars['tendCCTA'],pars['tinNa'],pars['tendNa'],pars['tinout'],pars['tendout'])
tstep<-tstep[order(tstep)]
tstep<-unique(tstep)
if(interact){
tot=y['M']+y['I']+y['S']+y['P']+y['Z']+y['CTA']+y['CCTA']+y['Na']
ft<-data.frame(Substance=c('Monomer','Initiator','Solvent','Inhibitor','Transfer Agent','Catalytic TA','Sodium Cations'),
Concentration=c(y['M'],y['I'],y['S'],y['Z'],y['CTA'],y['CCTA'],y['Na']),
Fraction=c(y['M'],y['I'],y['S'],y['Z'],y['CTA'],y['CCTA'],y['Na'])/tot)
rownames(ft)<-NULL
print(' ',quote=FALSE)
print('System Recipe',quote=FALSE)
print('----------------------------------------',quote=FALSE)
print(' mole/L %',quote=FALSE)
print(ft,justify=c("left"),quote=FALSE)
print('----------------------------------------',quote=FALSE)
print(' ',quote=FALSE)
print(paste('Initial Volume(L) :',format(y['Vl'],digits=4),sep=''),quote=FALSE)
print(paste('Initial pH(-) :',format(pars['pH0'],digits=4),sep=''),quote=FALSE)
print(paste('Initial Temperature(K) :',format(y['T'],digits=4),sep=''),quote=FALSE)
print(paste('Feed Temperature(K) :',format(pars['Tin'],digits=4),sep=''),quote=FALSE)
print(paste('Jacket Temperature(K) :',format(pars['Tj'],digits=4),sep=''),quote=FALSE)
print(paste('Start Time (min) :',format(tin,digits=4),sep=''),quote=FALSE)
print(paste('End Time (min) :',format(tend,digits=4),sep=''),quote=FALSE)
print(paste('Limit Conversion (-) :',format(pars['Xlim'],digits=4),sep=''),quote=FALSE)
print(paste('Heat exchange UA(cal/minK):',format(pars['UA'],digits=4),sep=''),quote=FALSE)
print('----------------------------------------',quote=FALSE)
print(' ',quote=FALSE)
if((pars['FinM0']!=0)|(pars['FinI0']!=0)|(pars['FinS0']!=0)|(pars['FinZ0']!=0)|(pars['FinCTA0']!=0)|(pars['FinCCTA0']!=0)){
if(pars['FWout0']!=0){
print('The Process is Continuous',quote=FALSE)
}else{
print('The Process is Semi Batch',quote=FALSE)
}
}else{
print('The Process is Batch',quote=FALSE)
}
if(pars['ISOT'])print('Valid Isothermal Condition',quote=FALSE)
if(!pars['ISOT'])print('Heat Exchange Allowed',quote=FALSE)
if(pars['DPH'])print('Variable pH value',quote=FALSE)
if(!pars['DPH'])print('Constant pH value',quote=FALSE)
if(pars['LIN'])print('Valid Linear Macromolecule Condition',quote=FALSE)
if(!pars['LIN'])print('Branching Allowed',quote=FALSE)
if(pars['DCP'])print('Valid Diffusion Control on Propagation',quote=FALSE)
if(!pars['DCP'])print('Propagation without limitation',quote=FALSE)
if(pars['DCT'])print('Valid Diffusion Control on Termination',quote=FALSE)
if(!pars['DCT'])print('Termination without limitation',quote=FALSE)
if(pars['DCI'])print('Valid Diffusion Control on Initiation',quote=FALSE)
if(!pars['DCI'])print('Initiation without limitation',quote=FALSE)
if(pars['ST'])print('Valid Segmental Diffusion Limitation',quote=FALSE)
if(!pars['ST'])print('No Segmental Diffusion',quote=FALSE)
if(pars['RT'])print('Valid Reaction Diffusion Control',quote=FALSE)
if(!pars['RT'])print('No Reaction Diffusion Control',quote=FALSE)
print('----------------------------------------',quote=FALSE)
print(' ',quote=FALSE)
if(pars['pH0']!=0){
print('----------------------------------------',quote=FALSE)
print('Consistency on dissociation',quote=FALSE)
Na<-y['M']*10^(pars['pH0']-pars['KdisM'])/(1+10^(pars['pH0']-pars['KdisM']))+10^(pars['pH0']-14)-10^(-pars['pH0'])
print(paste('Na+ evaluated from pH (mol/L):',format(Na,digits=4),sep=' '),quote=FALSE)
DNa<-y['Na']-Na
print(paste('Error on Na+ conc. (%):',format(DNa/y['Na']*100,digits=4),sep=' '),quote=FALSE)
print(' ',quote=FALSE)
}
}
out<-list(y,pars,tstep,Kpf,Kdf,Kfz,Kfm,Kfs,Kfp,Kps,Kpss,KfCTA,KfCCTA,Ktf,Ktd,Ktc,roM,roS,roP,recipe.inp,process.inp,flow.inp)
names(out)<-c("y","pars","tstep","Kpf","Kdf","Kfz","Kfm","Kfs","Kfp","Kps","Kpss","KfCTA","KfCCTA","Ktf","Ktd","Ktc","roM","roS","roP","recipe.inp","process.inp","flow.inp")
return(out)
}
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HomoPolymer documentation built on May 29, 2017, 2:57 p.m.
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Defines functions prepare
Documented in prepare
prepare <-function(DBpp,DBk,recipe.inp,process.inp,flow.inp,interact=TRUE){
Kpf<-function(T){return(Kp0*exp(-Ep/1.987/T))}
Kdf<-function(T){return(Kd0*exp(-Ed/1.987/T))}
Kfz<-function(T){return(Kfz0*exp(-Efz/1.987/T))}
Kfm<-function(T){return(Kfm0*exp(-Efm/1.987/T))}
Kfs<-function(T){return(Kfs0*exp(-Efs/1.987/T))}
Kfp<-function(T){return(Kfp0*exp(-Efp/1.987/T))}
Kps<-function(T){return(Kps0*exp(-Eps/1.987/T))}
Kpss<-function(T){return(Kpss0*exp(-Epss/1.987/T))}
KfCTA<-function(T){return(KfCTA0*exp(-EfCTA/1.987/T))}
KfCCTA<-function(T){return(KfCCTA0*exp(-EfCCTA/1.987/T))}
Ktf<-function(T){return(Kt0*exp(-Et/1.987/T))}
Ktd<-function(T){return(Ktd0*exp(-Etd/1.987/T))}
Ktc<-function(T){return(Ktc0*exp(-Etc/1.987/T))}
roM<-function(T){return(roM1+roM2*(T-273.15))}
roS<-function(T){return(roS1+roS2*(T-273.15))}
roP<-function(T){return(roP1+roP2*(T-273.15))}
y<-rep(0,19)
names(y)<-c('M','X','Vl','HA','I','S','P','Z','CTA','CCTA','Na','T','Mnm','Mwm','Mu0','Mu1','Mu2','BN3','BN4')
pars<-rep(0,95)
names(pars)<-c('Tin','FinM','FinI','FinZ','FinS','FinCTA','FinCCTA','FinNa','FWout','Kratio',
'MWM','MWI','MWZ','MWS','MWCTA','MWCCTA','MWNa','H0','CpM','CpS','CpP','Xlim','KdisM','roM2',
'roP2','DHp','Tj','UA','Akt','Ekt','A','Mwr','Vfr','pH0','KdisP','Akp','Ekp','B','Akd','Ekd',
'V0fM','V0fS','V0fP','alfaM','alfaS','alfaP','TgM','TgS','TgP','Rg','LIN','ISOT','M0','Vl0',
'I0','S0','Z0','CTA0','CCTA0','Na0','T0','DCP','DCT','DCI','ST','RT','delta','a','sigma','jc',
'tinM','tendM','tinI','tendI','tinS','tendS','tinZ','tendZ','tinCTA','tendCTA','tinCCTA','DPH',
'tendCCTA','tinNa','tendNa','tinout','tendout','FinM0','FinI0','FinZ0','FinS0','FinCTA0',
'FinCCTA0','FinNa0','FWout0')
if(interact){
nMedium<-3
while(nMedium>2){
recipe<-inpbox_reaction_formulation(DBpp,recipe.inp)
if(is.null(recipe))return()
recipe.inp<-recipe
recipe[recipe[,1]<0,]<-0
idm<-recipe[1,1]
idi<-recipe[2,1]
ids<-recipe[3,1]
idz<-recipe[4,1]
idt<-recipe[5,1]
idc<-recipe[6,1]
print(' ',quote=FALSE)
print('System Description',quote=FALSE)
print('----------------------------------------',quote=FALSE)
print(paste('Monomer :',DBpp$name[DBpp$type=='M'][idm],sep=' '),quote=FALSE)
print(paste('Initiator :',DBpp$name[DBpp$type=='I'][idi],sep=' '),quote=FALSE)
print(paste('Solvent :',DBpp$name[DBpp$type=='S'][ids],sep=' '),quote=FALSE)
print(paste('Inhibitor :',DBpp$name[DBpp$type=='H'][idz],sep=' '),quote=FALSE)
print(paste('Transfer Agent:',DBpp$name[DBpp$type=='T'][idt],sep=' '),quote=FALSE)
print(paste('Catalytic TA :',DBpp$name[DBpp$type=='C'][idc],sep=' '),quote=FALSE)
print('----------------------------------------',quote=FALSE)
print(' ',quote=FALSE)
Medium<-unique(factor(c(
DBpp$Medium[DBpp$type=='M'][idm],
DBpp$Medium[DBpp$type=='I'][idi],
DBpp$Medium[DBpp$type=='S'][ids],
DBpp$Medium[DBpp$type=='H'][idz],
DBpp$Medium[DBpp$type=='T'][idt],
DBpp$Medium[DBpp$type=='C'][idc]))
)
nMedium<-nlevels(Medium)
if(nMedium>2)messagebox('The system is not homogeneous. Please make a correct choice')
if(nMedium==2){
if(Medium[1]=='B')nMedium<-nMedium-1
if(Medium[2]=='B')nMedium<-nMedium-1
}
}
}else{
recipe<-recipe.inp
recipe[recipe[,1]<0,]<-0
idm<-recipe[1,1]
idi<-recipe[2,1]
ids<-recipe[3,1]
idz<-recipe[4,1]
idt<-recipe[5,1]
idc<-recipe[6,1]
}
y['M']<-recipe[1,2] #M kg
y['I']<-recipe[2,2] #I kg
y['S']<-recipe[3,2] #S kg
y['Z']<-recipe[4,2] #Z kg
y['CTA']<-recipe[5,2] #CTA kg
y['CCTA']<-recipe[6,2] #CCTA kg
Rg<-1.987
pars['Rg']<-1.987 #cal/K/mol
pars['Kratio']<-0.18
pars['H0']<-0 #cal/mol
pars['LIN']<-TRUE
Kp0<-DBk$K0[(DBk$type=='Kp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Ep<-DBk$E[(DBk$type=='Kp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Kfm0<-DBk$K0[(DBk$type=='Kfm')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Efm<-DBk$E[(DBk$type=='Kfm')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Kfp0<-DBk$K0[(DBk$type=='Kfp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Efp<-DBk$E[(DBk$type=='Kfp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Kps0<-DBk$K0[(DBk$type=='Kps')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Eps<-DBk$E[(DBk$type=='Kps')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Kpss0<-DBk$K0[(DBk$type=='Kpss')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Epss<-DBk$E[(DBk$type=='Kpss')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
if((Kps0!=0)|(Kpss0!=0))pars['LIN']<-FALSE
Kt0<-DBk$K0[(DBk$type=='Kt')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Et<-DBk$E[(DBk$type=='Kt')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Ktd0<-DBk$K0[(DBk$type=='Ktd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Etd<-DBk$E[(DBk$type=='Ktd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Ktc0<-DBk$K0[(DBk$type=='Ktc')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Etc<-DBk$E[(DBk$type=='Ktc')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
roM1<-DBpp$ro1[DBpp$type=='M'][idm]
roM2<-DBpp$ro2[DBpp$type=='M'][idm]
roP1<-DBpp$ro1[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
roP2<-DBpp$ro2[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
pars['roM2']<-roM2
pars['roP2']<-roP2
pars['MWM']<-DBpp$MW[DBpp$type=='M'][idm]
pars['KdisM']<-DBpp$Keq[DBpp$type=='M'][idm]
pars['KdisP']<-DBpp$Keq[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
pars['Akt']<-DBk$Ak[(DBk$type=='Kt')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
pars['Ekt']<-DBk$Ek[(DBk$type=='Kt')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
pars['A']<-DBk$ABC[(DBk$type=='Kt')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
pars['Akp']<-DBk$Ak[(DBk$type=='Kp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
pars['Ekp']<-DBk$Ek[(DBk$type=='Kp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
pars['B']<-DBk$ABC[(DBk$type=='Kp')&(DBk$code1==as.character(DBpp$code[DBpp$type=='M'][idm]))]
pars['V0fM']<-DBpp$V0f[DBpp$type=='M'][idm]
pars['V0fP']<-DBpp$V0f[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
pars['alfaM']<-DBpp$alfa[DBpp$type=='M'][idm]
pars['alfaP']<-DBpp$alfa[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
pars['TgM']<-DBpp$Tg[DBpp$type=='M'][idm]
pars['TgP']<-DBpp$Tg[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
pars['CpM']<-DBpp$Cp[DBpp$type=='M'][idm]
pars['CpP']<-DBpp$Cp[(DBpp$type=='P')&(DBpp$code==paste('P',DBpp$code[DBpp$type=='M'][idm],sep=''))]
pars['DHp']<-DBpp$DHp[DBpp$type=='M'][idm]
pars['delta']<-DBpp$delta[DBpp$type=='M'][idm]
pars['a']<-DBpp$a[DBpp$type=='M'][idm]
pars['sigma']<-DBpp$sigma[DBpp$type=='M'][idm]
pars['jc']<-DBpp$jc[DBpp$type=='M'][idm]
pars['Mwr']<-1
pars['Vfr']<-1
pars['MWNa']<-0
if(interact){
process<-unlist(inpbox_computational_options(process.inp))
if(is.null(process))return()
process.inp<-process
}else{
process<-process.inp
}
tin<-as.numeric(process[5])
tend<-as.numeric(process[3])
y['T']<-as.numeric(process[1])+273.16 #T K
y['Na']<-as.numeric(process[7]) #Na mol/L
pars['Tin']<-as.numeric(process[9])+273.16 #Tin K
pars['Tj']<-as.numeric(process[10])+273.16 #Tj K
pars['UA']<-as.numeric(process[2]) #UA cal/C min
pars['ISOT']<-as.logical(process[20])
pars['DCP']<-as.logical(process[11])
pars['DCT']<-as.logical(process[13])
pars['DCI']<-as.logical(process[15])
pars['DPH']<-as.logical(process[17])
pars['ST']<-as.logical(process[12])
pars['RT']<-as.logical(process[14])
pars['Xlim']<-as.numeric(process[4])
if(pars['Xlim']==0)pars['Xlim']<-0.99
pars['pH0']<-as.numeric(process[6])
# control of consistency in case of water soluble monomers
if((is.na(pars['KdisM']))&(pars['pH0']!=0)){
print('ATTENTION : pH seems to be set with monomers not soluble in water. pH set to 0',quote=FALSE)
pars['pH0']<-0
}
y['Vl']<-y['M']/roM(y['T'])
Kd0<-0
Ed<-0
Akd<-0
Ekd<-0
if(idi>0){
pars['MWI']<-DBpp$MW[DBpp$type=='I'][idi]
y['I']<-y['I']/pars['MWI']*1000/y['Vl'] #I mol/L
if(sum((DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm])))!=0){
Kd0<-DBk$K0[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Ed<-DBk$E[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Akd<-DBk$Ak[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Ekd<-DBk$Ek[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
}else{
if(interact)print('Kd for specific pairs monomer/initiator is not found: kinetic constant for Methylmethacrylate is used',quote=FALSE)
Kd0<-DBk$K0[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2=='MMA')]
Ed<-DBk$E[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2=='MMA')]
Akd<-DBk$Ak[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2=='MMA')]
Ekd<-DBk$Ek[(DBk$type=='Kd')&(DBk$code1==as.character(DBpp$code[DBpp$type=='I'][idi]))&(DBk$code2=='MMA')]
}
}
Kfz0<-0
Efz<-0
if(idz>0){
pars['MWZ']<-DBpp$MW[DBpp$type=='H'][idz]
y['Z']<-y['Z']/pars['MWZ']*1000/y['Vl'] #Z mol/L
if(sum((DBk$type=='Kfz')&(DBk$code1==as.character(DBpp$code[DBpp$type=='H'][idz]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm])))!=0){
Kfz0<-DBk$K0[(DBk$type=='Kfz')&(DBk$code1==as.character(DBpp$code[DBpp$type=='H'][idz]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Efz<- DBk$E [(DBk$type=='Kfz')&(DBk$code1==as.character(DBpp$code[DBpp$type=='H'][idz]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
}else{
if(interact)print('Kfz for specific pairs monomer/inhibitor is not found: kinetic constant for Methylmethacrylate is used',quote=FALSE)
Kfz0<-DBk$K0[(DBk$type=='Kfz')&(DBk$code1==as.character(DBpp$code[DBpp$type=='H'][idz]))&(DBk$code2=='MMA')]
Efz<- DBk$E [(DBk$type=='Kfz')&(DBk$code1==as.character(DBpp$code[DBpp$type=='H'][idz]))&(DBk$code2=='MMA')]
}
}
KfCCTA0<-0
EfCCTA<-0
if(idc>0){
pars['MWCCTA']<-DBpp$MW[DBpp$type=='C'][idc]
y['CCTA']<-y['CCTA']/pars['MWCCTA']*1000/y['Vl'] #CCTA mol/L
if(sum((DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='C'][idc]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm])))!=0){
KfCCTA0<-DBk$K0[(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='C'][idc]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
EfCCTA<-DBk$E [(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='C'][idc]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
}else{
if(interact)print('Kft for specific pairs monomer/transfer is not found: kinetic constant for Methylmethacrylate is used',quote=FALSE)
KfCCTA0<-DBk$K0[(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='C'][idc]))&(DBk$code2=='MMA')]
EfCCTA<-DBk$E [(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='C'][idc]))&(DBk$code2=='MMA')]
}
}
KfCTA0<-0
EfCTA<-0
if(idt>0){
pars['MWCTA']<-DBpp$MW[DBpp$type=='T'][idt]
y['CTA']<-y['CTA']/pars['MWCTA']*1000/y['Vl'] #CTA mol/L
if(sum((DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='T'][idt]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm])))!=0){
KfCTA0<-DBk$K0[(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='T'][idt]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
EfCTA<-DBk$E [(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='T'][idt]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
}else{
if(interact)print('Kft for specific pairs monomer/transfer is not found: kinetic constant for Methylmethacrylate is used',quote=FALSE)
KfCTA0<-DBk$K0[(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='T'][idt]))&(DBk$code2=='MMA')]
EfCTA<-DBk$E [(DBk$type=='Kft')&(DBk$code1==as.character(DBpp$code[DBpp$type=='T'][idt]))&(DBk$code2=='MMA')]
}
}
Kfs0<-0
Efs<-0
if(ids>0){
roS1<-DBpp$ro1[DBpp$type=='S'][ids]
roS2<-DBpp$ro2[DBpp$type=='S'][ids]
y['Vl']<-y['Vl']+y['S']/roS(y['T'])
pars['MWS']<-DBpp$MW[DBpp$type=='S'][ids]
y['S']<-y['S']/pars['MWS']*1000/y['Vl'] #S mol/L
if(sum((DBk$type=='Kfs')&(DBk$code1==as.character(DBpp$code[DBpp$type=='S'][ids]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm])))!=0){
Kfs0<-DBk$K0[(DBk$type=='Kfs')&(DBk$code1==as.character(DBpp$code[DBpp$type=='S'][ids]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
Efs<- DBk$E [(DBk$type=='Kfs')&(DBk$code1==as.character(DBpp$code[DBpp$type=='S'][ids]))&(DBk$code2==as.character(DBpp$code[DBpp$type=='M'][idm]))]
}else{
if(interact)print('Kfs for specific pairs monomer/solvent is not found: kinetic constant for Methylmethacrylate is used',quote=FALSE)
Kfs0<-DBk$K0[(DBk$type=='Kfs')&(DBk$code1==as.character(DBpp$code[DBpp$type=='S'][ids]))&(DBk$code2=='MMA')]
Efs<- DBk$E [(DBk$type=='Kfs')&(DBk$code1==as.character(DBpp$code[DBpp$type=='S'][ids]))&(DBk$code2=='MMA')]
}
if(length(Kfs0)==0)Kfs0<-0
if(length(Efs)==0)Efs<-0
pars['V0fS']<-DBpp$V0f[DBpp$type=='S'][ids]
pars['alfaS']<-DBpp$alfa[DBpp$type=='S'][ids]
pars['TgS']<-DBpp$Tg[DBpp$type=='S'][ids]
pars['CpS']<-DBpp$Cp[DBpp$type=='S'][ids]
}
y['M']<-y['M']/pars['MWM']*1000/y['Vl'] #M mol/L
y['HA']<-y['M']
if(pars['pH0']!=0)y['HA']<-y['M']/(1+10^(pars['pH0']-pars['KdisM'])) #HA mol/L
pars['M0']<-y['M']
pars['HA0']<-y['HA']
pars['Vl0']<-y['Vl']
pars['I0']<-y['I']
pars['S0']<-y['S']
pars['Z0']<-y['Z']
pars['CTA0']<-y['CTA']
pars['CCTA0']<-y['CCTA']
pars['T0']<-y['T']
pars['Na0']<-y['Na']
# control on pH consistency
if((!is.na(pars['KdisM']))&(pars['pH0']==0)){
print('ATTENTION : pH is not set with dissociating monomers. We try to evaluate it.',quote=FALSE)
if(y['Na']!=0){
pH<-pars['KdisM']+log10(y['Na']/(y['M']-y['Na']))
if((pH>=0)&(pH<=14)){
print(paste('Approximate pH :',format(pH,digits=4),sep=' '),quote=FALSE)
pars['pH0']<-pH
}else{
print('Evaluated pH is outside physical limits !',quote=FALSE)
}
}else{
print('ATTENTION : even cations concentration is missing !',quote=FALSE)
return()
}
}
# control on cation concentration consistency
if((!is.na(pars['KdisM']))&(y['Na']==0)){
print('ATTENTION : Na+ is null. Dissociation is given by pKa value',quote=FALSE)
if(pars['pH0']!=0){
y['Na']<-y['M']*10^(pars['pH0']-pars['KdisM'])/(1+10^(pars['pH0']-pars['KdisM']))+10^(pars['pH0']-14)-10^(-pars['pH0'])
if((y['Na']<=y['M'])&(y['Na']>0)){
print(paste('The calculated Na+ concentration is:',format(y['Na'],digits=4),sep=''),quote=FALSE)
}else{
print('ATTENTION : it is not possible to get a reliable Na+ value!',quote=FALSE)
return()
}
}else{
print('ATTENTION : even pH is missing !',quote=FALSE)
return()
}
}
if(interact){
flow.inp<-lapply(1:8,function(i){flow.inp[[i]]<-c(flow.inp[[i]][1],flow.inp[[i]][2],tend)})
flow<-inpbox_flow_options(flow.inp)
if(is.null(flow))return()
flow.inp<-flow
}else{
flow<-flow.inp
}
pars['FinM0']<-flow[[1]][1] #kg/min
pars['tinM']<-flow[[1]][2] #min
pars['tendM']<-flow[[1]][3] #min
pars['FinI0']<-flow[[2]][1] #kg/min
pars['tinI']<-flow[[2]][2] #min
pars['tendI']<-flow[[2]][3] #min
pars['FinS0']<-flow[[3]][1] #kg/min
pars['tinS']<-flow[[3]][2] #min
pars['tendS']<-flow[[3]][3] #min
pars['FinZ0']<-flow[[4]][1] #kg/min
pars['tinZ']<-flow[[4]][2] #min
pars['tendZ']<-flow[[4]][3] #min
pars['FinCTA0']<-flow[[5]][1] #kg/min
pars['tinCTA']<-flow[[5]][2] #min
pars['tendCTA']<-flow[[5]][3] #min
pars['FinCCTA0']<-flow[[6]][1] #kg/min
pars['tinCCTA']<-flow[[6]][2] #min
pars['tendCCTA']<-flow[[6]][3] #min
pars['FinNa0']<-flow[[7]][1] #kg/min
pars['tinNa']<-flow[[7]][2] #min
pars['tendNa']<-flow[[7]][3] #min
pars['FWout0']<-flow[[8]][1] #kg/min
pars['tinout']<-flow[[8]][2] #min
pars['tendout']<-flow[[8]][3] #min
tstep<-c(tin,tend,pars['tinM'],pars['tendM'],pars['tinI'],pars['tendI'],pars['tinS'],
pars['tendS'],pars['tinZ'],pars['tendZ'],pars['tinCTA'],pars['tendCTA'],pars['tinCCTA'],
pars['tendCCTA'],pars['tinNa'],pars['tendNa'],pars['tinout'],pars['tendout'])
tstep<-tstep[order(tstep)]
tstep<-unique(tstep)
if(interact){
tot=y['M']+y['I']+y['S']+y['P']+y['Z']+y['CTA']+y['CCTA']+y['Na']
ft<-data.frame(Substance=c('Monomer','Initiator','Solvent','Inhibitor','Transfer Agent','Catalytic TA','Sodium Cations'),
Concentration=c(y['M'],y['I'],y['S'],y['Z'],y['CTA'],y['CCTA'],y['Na']),
Fraction=c(y['M'],y['I'],y['S'],y['Z'],y['CTA'],y['CCTA'],y['Na'])/tot)
rownames(ft)<-NULL
print(' ',quote=FALSE)
print('System Recipe',quote=FALSE)
print('----------------------------------------',quote=FALSE)
print(' mole/L %',quote=FALSE)
print(ft,justify=c("left"),quote=FALSE)
print('----------------------------------------',quote=FALSE)
print(' ',quote=FALSE)
print(paste('Initial Volume(L) :',format(y['Vl'],digits=4),sep=''),quote=FALSE)
print(paste('Initial pH(-) :',format(pars['pH0'],digits=4),sep=''),quote=FALSE)
print(paste('Initial Temperature(K) :',format(y['T'],digits=4),sep=''),quote=FALSE)
print(paste('Feed Temperature(K) :',format(pars['Tin'],digits=4),sep=''),quote=FALSE)
print(paste('Jacket Temperature(K) :',format(pars['Tj'],digits=4),sep=''),quote=FALSE)
print(paste('Start Time (min) :',format(tin,digits=4),sep=''),quote=FALSE)
print(paste('End Time (min) :',format(tend,digits=4),sep=''),quote=FALSE)
print(paste('Limit Conversion (-) :',format(pars['Xlim'],digits=4),sep=''),quote=FALSE)
print(paste('Heat exchange UA(cal/minK):',format(pars['UA'],digits=4),sep=''),quote=FALSE)
print('----------------------------------------',quote=FALSE)
print(' ',quote=FALSE)
if((pars['FinM0']!=0)|(pars['FinI0']!=0)|(pars['FinS0']!=0)|(pars['FinZ0']!=0)|(pars['FinCTA0']!=0)|(pars['FinCCTA0']!=0)){
if(pars['FWout0']!=0){
print('The Process is Continuous',quote=FALSE)
}else{
print('The Process is Semi Batch',quote=FALSE)
}
}else{
print('The Process is Batch',quote=FALSE)
}
if(pars['ISOT'])print('Valid Isothermal Condition',quote=FALSE)
if(!pars['ISOT'])print('Heat Exchange Allowed',quote=FALSE)
if(pars['DPH'])print('Variable pH value',quote=FALSE)
if(!pars['DPH'])print('Constant pH value',quote=FALSE)
if(pars['LIN'])print('Valid Linear Macromolecule Condition',quote=FALSE)
if(!pars['LIN'])print('Branching Allowed',quote=FALSE)
if(pars['DCP'])print('Valid Diffusion Control on Propagation',quote=FALSE)
if(!pars['DCP'])print('Propagation without limitation',quote=FALSE)
if(pars['DCT'])print('Valid Diffusion Control on Termination',quote=FALSE)
if(!pars['DCT'])print('Termination without limitation',quote=FALSE)
if(pars['DCI'])print('Valid Diffusion Control on Initiation',quote=FALSE)
if(!pars['DCI'])print('Initiation without limitation',quote=FALSE)
if(pars['ST'])print('Valid Segmental Diffusion Limitation',quote=FALSE)
if(!pars['ST'])print('No Segmental Diffusion',quote=FALSE)
if(pars['RT'])print('Valid Reaction Diffusion Control',quote=FALSE)
if(!pars['RT'])print('No Reaction Diffusion Control',quote=FALSE)
print('----------------------------------------',quote=FALSE)
print(' ',quote=FALSE)
if(pars['pH0']!=0){
print('----------------------------------------',quote=FALSE)
print('Consistency on dissociation',quote=FALSE)
Na<-y['M']*10^(pars['pH0']-pars['KdisM'])/(1+10^(pars['pH0']-pars['KdisM']))+10^(pars['pH0']-14)-10^(-pars['pH0'])
print(paste('Na+ evaluated from pH (mol/L):',format(Na,digits=4),sep=' '),quote=FALSE)
DNa<-y['Na']-Na
print(paste('Error on Na+ conc. (%):',format(DNa/y['Na']*100,digits=4),sep=' '),quote=FALSE)
print(' ',quote=FALSE)
}
}
out<-list(y,pars,tstep,Kpf,Kdf,Kfz,Kfm,Kfs,Kfp,Kps,Kpss,KfCTA,KfCCTA,Ktf,Ktd,Ktc,roM,roS,roP,recipe.inp,process.inp,flow.inp)
names(out)<-c("y","pars","tstep","Kpf","Kdf","Kfz","Kfm","Kfs","Kfp","Kps","Kpss","KfCTA","KfCCTA","Ktf","Ktd","Ktc","roM","roS","roP","recipe.inp","process.inp","flow.inp")
return(out)
}
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