POLYRED Components

Drivers

POLYRED Version 5.2 features a multidriver environment designed to provide you with the numerical tools necessary for a comprehensive analysis of the flowsheet under investigation. The dynamic simulation driver (TNTEG), steady state simulation driver (SSD), parameter estimation driver (PED), and interactive stability analysis and continuation driver (ISAAC) are included in the POLYRED package.

TNTEG: dynamic simulation driver for lumped parameter systems based on the Differential-Algebraic system solving package, DDASSL. It integrates a set of non-linear ODEs and algebraic equations describing the flowsheet of interest.

PED: parameter estimation driver based on the general regression package ,GREG, developed by the research group of Prof. Warren Stewart, UW-Madison. The driver performs the estimation of flowsheet parameters from single or multiresponse experimental data. Dynamic and/or steady state data can be used for parameter estimation. SSD: steady state simulation driver based on the nonlinear algebraic equation solver NLEQ.

ISAAC: interactive stability analysis and continuation driver based on a modified version of the general continuation package AUTO, which provides the ability to analyze the bifurcation behavior and stability of polymerization modules or flowsheets composed of Ordinary Differential and Algebraic Equations.

The second group of components included in POLYRED consists of modules which model various polymerization kinetics (free-radical, ionic, group transfer, Ziegler-Natta, condensation), polymerization media (bulk and solution, emulsion, dispersion, suspension, etc.) and reactor types (tank, tower, fluidized bed, etc.). POLYRED also includes particle models, which provide more detailed predictions of particle growth, morphology, void fraction, etc., than can be obtained from the polymerization reactor models. The polymerization modules are based on general models which include configurable kinetic schemes and reactor flow and energy balance options. The type of information available from the modules includes temperature and species concentrations, average polymer properties such as chain length and branching distributions, copolymer composition, sequence length distribution and empirical predictions such as density, crystallinity, melt flow index, etc.

As mentioned above, numerical method drivers are separated from the process model modules. POLYRED uses a standardized driver-module interface structure to link the software for a module with a specific driver. Hence, one set of module subroutines should work with all drivers (including drivers developed in the future) designed for that category (lumped or distributed) with a minimal amount of additional Fortran code. This structure also allows you to incorporate proprietary process modules into POLYRED.

POLYRED also includes a group of models which perform specific analysis but are not based on a generic numerical analysis driver. This group, called Stand-Alone Models, includes analysis and utility models for calculations such as vapor-liquid equilibrium, gas-liquid mass transfer, and molecular weight distribution.

The naming convention used for POLYRED programs uniquely identifies the chemistry, medium, and reactor type used. The well-mixed tank reactor units, for instance, can be used to simulate batch, semi-batch, or continuous systems. In addition, a mixer and splitter accompany these units, allowing you to build flowsheets with multiple reactors in series, intermediate feed, and recycle streams.

Free-Radical Polymerization

CFR-TANK:

Free-radical bulk and solution copolymerization of up to five monomers in well-mixed tank reactors under low and high pressure.

CFR-TUBE:

Free-radical bulk and solution copolymerization of up to five monomers in tubular reactors under low and high pressure.

SUCFR-TANK:

Suspension free-radical copolymerization of partially water soluble monomers in stirred tank reactors.

SSCFR-TANK:

Steady-state continuous free-radical copolymerization in perfectly segregated tank reactors. It convolutes the states of a batch CFR reactor with a user-specified residence time distribution.

EMCFR-TANK:

Multicomponent emulsion copolymerization in flowsheets including tank reactors. Calculation of particle size distributions is also possible.

DECOMP-TANK:

Simultaneous polymerization and decomposition during LDPE production in autoclave reactors.

LFR-TANK:

"Living" free-radical bulk and solution copolymerization of up to three monomers in well-mixed tank reactors.

LFR-TUBE:

"Living" free-radical bulk and solution copolymerization of up to three monomers in a tubular reactor.

RAFT-TANK:

"Living" free radical polymerization using the RAFT chemistry - batch, semibatch and CSTR reactors.

Ionic Polymerization

CI-TANK:

Ionic bulk and solution copolymerization in well-mixed tank reactors.

CI-TUBE:

Ionic bulk and solution copolymerization in tubular reactors.

Group Transfer Polymerization

CGT-TANK:

Group transfer bulk and solution copolymerization in well-mixed tank reactors.

Ziegler-Natta Polymerization

CZN-TANK:

Ziegler-Natta bulk and solution copolymerization in well-mixed tank reactors. This module allows for the copolymerization of up to three monomers including a diene monomer using multi-site catalyst.

CZN-LOOP:

Ziegler-Natta solution copolymerization in loop reactors. The module allows for the copolymerization of up to three monomers and a diene monomer using multi-site catalyst.

CZN-TUBE:

Ziegler-Natta solution copolymerization in tube reactors. The module allows for the copolymerization of up to three monomers including a diene monomer using multi-site catalyst.

CZN-DMIXER:

Mixer unit for Ziegler-Natta chemistry with dynamic behavior.

CZN-DSPLITTER:

Splitter unit for Ziegler-Natta chemistry with dynamic behavior. This splitter allows separations by components.

CZN-CSBR:

Ziegler-Natta copolymerization in gas phase stirred bed reactor. This module allows for the copolymerization of up to three monomers including a diene monomer using multi-site catalyst.

CZN-FBR:

Ziegler-Natta copolymerization in gas phase fluidized bed reactor. This module allows for the copolymerization of up to three monomers and a diene using multi-site catalyst and includes a detailed treatment of the disengagement zone.

MGM:

Provides simulations of particle growth, polymer properties, and particle morphology for Ziegler-Natta copolymerization kinetics in gas and liquid dispersion reactors.

Condensation Polymerization

CPC-TANK:

Condensation bulk and solution copolymerization of monomer with multi-functional end groups (i.e., A1-A2-A3-B1-B2... polycondensation) in well-mixed tank reactors.

CPC-TOWER:

Condensation bulk and solution copolymerization of monomer with multi-functional end groups (i.e., A1-A2-A3-B1-B2... polycondensation) in distillation column reactors.

CPC-TUBE:

Condensation bulk and solution copolymerization of monomer with multi-functional end groups (i.e., A1-A2-A3-B1-B2... polycondensation) in tubular reactors.

CPC-PTNK:

Condensation copolymerization of monomer with multi-functional end groups (i.e., A1-A2-A3-B1-B2... polycondensation) in particle systems.

Stand-alone Models

The following models are also part of the simulation environment:

PARTSTAB:

Analyzes size dependent temperature stability (melting) of a Ziegler-Natta polymer particle exchanging heat and mass with a fluid medium.

VLEQUIL:

Calculates vapor-liquid equilibrium concentration in a liquid polymerization medium as a function of temperature and pressure.

GLTRANS:

Calculates gas solubility and gas-liquid mass transfer rates for the dissolution and transfer of reactive gases into a liquid polymerization medium. For a given intrinsic reaction rate, this program determines when mass transfer is limiting the observed reaction rate.

MWD:

Calculates the full Molecular Weight Distribution from the leading moments, based on a pre-defined distribution function, as well as the overall MWD, leading moments, chain length and polydispersity for a mixture of up to 10 subdistributions.

CSL:

Calculates sequence lengths and copolymer composition for addition polymerization systems.

System Programs

The following system programs are available with this version:

SETUP:

Allows you to edit or review kinetic and physical parameters, initial conditions, etc. for the process units in a flowsheet.

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