prepare: Define the polymerization condition

Description

It allows the user to define the polymerization condition trough graphycal menus and build the chemical-physical dataset

Usage

prepare(DBpp,DBk,recipe.inp, process.inp, flow.inp, interact=TRUE)

Arguments

DBpp

chemical-physical properties database

DBk

kinetic constant database

recipe.inp

a vector with the previous user choice for the polymerization recipe

process.inp

a vector with the previous user choice for the process conditions

flow.inp

a vector with composition of in/out flow in case of continous polymerization

interact

logical, default=TRUE graphical menus are visualized for user choice

Value

y vector with the initial values for material and thermal balances required by integral function
pars vector of chemical-physical parameters required by integral function
tstep vector of integration step time interval required by integral function
Kpf function of propagation constant (L/mol min) vs. temperature (K)
Kdf function of initiator decomposition constant (1/ min) vs. temperature (K)
Kfz function of inhibition constant (L/mol min) vs. temperature (K)
Kfm function of transfer to monomer constant (L/mol min) vs. temperature (K)
Kfs function of transfer to solvent constant (L/mol min) vs. temperature (K)
Kfp function of transfer to polymer constant (L/mol min) vs. temperature (K)
Kps function of terminal double bond termination (L/mol min) vs. temperature (K)erature (K)
Kpss function of terminal internal double bond termination (L/mol min) vs. temperature (K)
KfCTA function of transfer to chain transfer agent constant (L/mol min) vs. temperature (K)
KfCCTA function of transfer to catalytic chain transfer agent constant (L/mol min) vs. temperature (K)
Ktf function of overall bimolecular termination constant (L/mol min) vs. temperature (K)
Ktd function of bimolecular termination by combination constant (L/mol min) vs. temperature (K)
Ktc function of bimolecular termination by disproportion constant (L/mol min) vs. temperature (K)
roM function of monomer density (Kg/L) vs temperature (K)
roS function of solvent density (Kg/L) vs temperature (K)
roP function of polymer density (Kg/L) vs temperature (K)

Details

The function prepare the system for the following integration. It defines the recipe, the process and the flow conditions. It also picks up the chemical physical quantities from the internal database required to perform calculation. Its output is a list with vectors and functions built following the user choice in the graphical menus. In case the function is used for parameter determination, graphical menus are disabled setting interact=FALSE.