Aspen Plus: Process Simulation with Aspen Polymers

• Gain an overview of the key modeling issues for polymer processes
• Acquire knowledge about polymer thermodynamics and phase equilibria
• Learn the modeling approach for a variety of polymerization kinetics
• Understand the basic steps for quickly and successfully developing polymer process models
• Know how to use Aspen Polymers in combination with Aspen Plus to develop advanced models of polymerization processes

• Instructions on basic topics
• Detailed discussion of technical foundation for simulator features for polymer processes
• Demonstrations of features
• Instructor-guided exercises
• Hands-on workshops that apply learned concepts
• Detailed course notes

• Must have attended “EAP101 Aspen Plus: Process Modeling” training course or have a good working knowledge of using Aspen Plus
• EAP201 Aspen Plus: Physical Properties for Process Engineers

• EAP 2121 Process Flowsheet Convergence in Aspen Plus
• Advanced polymers training is available by arrangement

Introduction to Aspen Polymers and Polymerization Process Modeling

·       Discuss and review background information about polymers, polymerization processes and process modeling

Component Characterization

·        Demonstrate how to setup and characterize components for modeling a polymerization process

·        Demonstrate how to view polymer attribute results

·        Workshop: Component Characterization - Setup and characterize the components for modeling a styrene free radical solution polymerization process

Polymer Property Methods

·        Identify and explain the Polymer Property Methods in Aspen Polymers

·        Review the criteria for selecting a Property Method

·        Workshop: Polymer Property Method - Setup the property method for modeling a styrene free radical solution polymerization process

Overview of Polymer Property Models

·        Identify and explain Polymer Thermo-physical Property Models

·        Discuss and review the technical details of the model

·        Determine how to verify pure component properties

·        Workshop:  Polymer Property Models and Parameters - Setup polymer property methods and regress or estimate parameters for Polystyrene and a polymer not available in the databank

Polymer Activity Coefficient Models

·        Review phase equilibrium calculations with activity coefficient option sets and the model parameters

·        Review the procedure to verify phase equilibrium calculations and fit binary interaction parameters if necessary

·        Review the procedure to estimate NRTL binary interaction parameters using the UNIFAC model

·        Workshop:  Polymer Activity Coefficient Models - Regress the POLYNRTL BIPs for PS-THF using experimental data

Polymer Equation-of-State

·        Review phase equilibrium calculations with equation-of-state option sets and the model parameters

·        Review the procedure to verify physical property and phase equilibrium calculations, and fit unary/binary interaction parameters when necessary

·        Workshop: Polymer Equation of State Models - Fit property parameters for the PC-SAFT EOS.

Polymer Product Properties Structure-Property Correlations

·        Polymer Product Quality Measure

·        Review Structure – Property Correlations

·        Discuss interfacing Structure – Property Correlations to Aspen Polymers model

Polymerization Kinetics: Background

·        Review and discuss the following topics: Classification of Polymerization Kinetics, Chain-Growth Reactions, Molecular Weight Distribution

Free-Radical Polymerization Kinetics

·        Review the built-in reactions in the free radical kinetic model

·        Identify and explain how to setup free radical polymerization kinetics

·        Workshop: Free Radical Kinetics - Develop familiarity with the free-radical kinetic model features for a process manufacturing low density polyethylene (LDPE) in a tubular reactor

·        Workshop: Free Radical Kinetics - Develop familiarity with the free-radical kinetic model features for a process manufacturing styrene and acrylonitrile copolymer in a tubular reactor

Ziegler-Natta Polymerization Kinetics

·        Identify and explain the built-in reactions in the Ziegler-Natta kinetic model

·        Discuss how to select appropriate reactions for a particular catalyst and setup Ziegler-Natta polymerization kinetics

·        Workshop: Ziegler-Natta Kinetics – Setup Ziegler-Natta kinetics for a HDPE solution process

·        Workshop: Ziegler-Natta Kinetics - Setup Ziegler-Natta kinetics for polypropylene (PP) solution process and converge gas phase recycle

Segment-Based Power-Law Kinetics

·        Review the segment-based kinetic model use and its features

·        Discuss how to setup reactions

·        Workshop: Segment-Based Power-Law Kinetics – Use segment-based power-law reaction model for production of polyvinyl alcohol through the hydrolysis of polyvinyl acetate

·        Workshop: Segment-based Power-Law reaction model for production of polyurethane (PU)

Step-Growth Polymerization Kinetics

·        Review the step-growth kinetic model features

·        Discuss how to setup reactions for a condensation polymerization

·        Workshop: Step Growth Kinetics - Use the step-growth kinetics model to simulate the first stages of a nylon-6 process

Emulsion Polymerization Kinetics

·        Introduce emulsion polymerization

·        Review the emulsion polymerization kinetic model features

·        Discuss how to setup reactions

·        Workshop: Emulsion Polymerization Kinetics – Setup a model for styrene butadiene emulsion copolymer in a semi-batch reactor

Ionic Polymerization Kinetics

·        Introduce ionic polymerization

·        Review ionic polymerization kinetic model features

·        Discuss how to setup reactions

·        Workshop: Ionic Polymerization Kinetics – Model tapered block S-B copolymerization in a batch reactor

Reactor Modeling

·        Review the reactor models in Aspen Plus

·        Discuss details of rate-based reactor models

Troubleshooting Convergence Problems

·        Discuss and review details of reactor and flowsheet convergence

Data Fit 

·        Learn how to use the Data-Fit feature in Aspen Plus to fit polymerization kinetic parameters

·        Workshop: Data Regression - Use the Data Fit feature on Aspen Plus to perform a regression of kinetic parameters for a polymer process

User Subroutines for Polymer Property Set

·        User Subroutines for Polymer Property Set (optional)

Appendix