SIMSCI Polymer Plug Flow Reactor Unit Operation

PRO/II contains many features for handling polymers. For example, it includes the van Krevelen property prediction method, the ALM thermodynamic method, polymer moment attributes, and the polymer flash. However, the SIMSCI Polymer PFR unit operation model is not included in the standard version of PRO/II. It is available as part of the SIMSCI Polymer upgrade. For additional information, please see the PRO/II Add-On Modules Users’ Guide, version 5.11, or contact your SIMSCI account representative.

The SIMSCI Polymer Plug Flow Reactor Model offers the capability of modeling a polymerization reactor under the following operating conditions:

$image\EDIT03.gif$ Single monomer or two monomers producing a linear polymer

$image\EDIT03.gif$ Single phase reaction (effects of heat and mass transfer on the mass transport are not considered).

$image\EDIT03.gif$ Ideal PFR (steady-state, plug flow, constant diameter reactor)

$image\EDIT03.gif$ Homopolymerization or copolymerization kinetics

$image\EDIT03.gif$ Bulk or solution basis of any free radical, coordination complex, or stepwise polymerization

What Data Does the Polymer PFR Reactor Unit Require?

Use of the Polymer CSTR Model in PRO/II requires that data be supplied in three (3) different areas of the data entry: Component Data, Thermodynamic Data, and the Polymer PFR unit operation. The following lists describe the types of data that may be included in the simulation.

Component Data

$image\EDIT03.gif$ Components, Monomer(s)(required), polymer(required), solvent(optional), initiator (required). Transfer agent (optional), inhibitor(optional)

$image\EDIT03.gif$ van Krevelen Structural Group Data (required)

$image\EDIT03.gif$ Average Molecular Weight of Polymer

$image\EDIT03.gif$ Molecular Weight Distribution of Polymer

$image\EDIT03.gif$ Names of "Moments" (that will be calculated by subroutine US21)

Thermodynamic Data

$image\EDIT03.gif$ ALM (recommended), Flory-Huggins, UNIFAC Free Volume, SAFT or PHSC

Unit Operation Data

$image\EDIT03.gif$ Heat of polymerization (required for each polymerization reaction)

$image\EDIT03.gif$ Reactor length and diameter (required)

$image\EDIT03.gif$ Temperature (required for isothermal reactor) or temperature estimate (for nonisothermal reactor)

$image\EDIT03.gif$ Jacket temperature and area

$image\EDIT03.gif$ Overall heat transfer coefficient

$image\EDIT03.gif$ Pressure drop friction factor

$image\EDIT03.gif$ Free radical, coordination complex, or stepwise kinetic data for:

$image\EDIT03.gif$ Required reactions

$image\EDIT03.gif$ Optional reactions

What Systems can be Modeled with the Polymer PFR Unit?

Two examples of polymer systems that may be modeled quite well with the Polymer PFR are:

$image\EDIT03.gif$ Homopolymer: Low Density Polyethylene (LDPE)

Monomer: Ethylene

Initiator: n-butyl Benzoate

Solvent: Ethylacetate

$image\EDIT03.gif$ Homopolymer: Nylon,6 (NYL6)

Monomer: e-Caprolactum

Condensate: Water

Additional information

For additional information regarding the use of PRO/II's Polymer Capabilities, please see the Polymers section of the PRO/II Add-On Modules Users’ Guide, version 5.11.

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