Aspen Dynamics™ 12.

1

Aspen Dynamics Examples

Version: 12.1 August 2003
Copyright © 2003 by Aspen Technology, Inc. All rights reserved. AspenTech product names that are mentioned in this manual, e.g., Aspen Dynamics™, Aspen Custom Modeler®, Aspen Plus™, Enterprise Optimization and the aspen leaf logo are trademarks or registered trademarks of Aspen Technology, Inc., Cambridge, MA. All other brand and product names are trademarks or registered trademarks of their respective companies. This manual is intended as a guide to using AspenTech's software. This documentation contains AspenTech proprietary and confidential information and may not be disclosed, used, or copied without the prior consent of AspenTech or as set forth in the applicable license agreement. Users are solely responsible for the proper use of the software and the application of the results obtained. Although AspenTech has tested the software and reviewed the documentation, the sole warranty for the software may be found in the applicable license agreement between AspenTech and the user. ASPENTECH MAKES NO WARRANTY OR REPRESENTATION, EITHER EXPRESSED OR IMPLIED, WITH RESPECT TO THIS DOCUMENTATION, ITS QUALITY, PERFORMANCE, MERCHANTABILITY, OR FITNESS FOR A PARTICULAR PURPOSE. Corporate Aspen Technology, Inc. Ten Canal Park Cambridge, MA 02141-2201 USA Phone: (1) (617) 949-1000 Fax: (1) (617) 949-1030 URL: http://www.aspentech.com/

Contents

Introduction

iii

About This Guide............................................................................................................... iii Associated Guides.............................................................................................................. iii What You Need To Use This Guide .................................................................................. iv For More Information ........................................................................................................ iv Online Help............................................................................................................ iv Printing the Portable Document Format Files (PDFs).............................................v World Wide Web .....................................................................................................v Technical Support ....................................................................................................v 1 Example Simulations 1-1

DyBatch ........................................................................................................................... 1-2 Using Script Automation in the DyBatch Example............................................. 1-3 Using Tasks in the DyBatch Example ................................................................. 1-4 Files Included with the DyBatch Example .......................................................... 1-4 Running the DyBatch Example ........................................................................... 1-4 BatchDistOpt ................................................................................................................... 1-8 Running the BatchDistOpt Example.................................................................... 1-8 Creating the BatchDistOpt Example.................................................................... 1-9 BatchColumn ................................................................................................................. 1-11 The Aspen Plus Simulation................................................................................ 1-11 Setting Up the Dynamic Simulation .................................................................. 1-12 Running the BatchColumn Example ................................................................. 1-12 Initializing the BatchColumn Example in Aspen Dynamics ............................. 1-12 BatchReactor.................................................................................................................. 1-14 The Aspen Plus Simulation................................................................................ 1-14 Setting Up the Dynamic Simulation .................................................................. 1-14 Running the BatchReactor Example.................................................................. 1-15 Initializing the BatchReactor Example in Aspen Dynamics ............................. 1-15 DyC2splt ........................................................................................................................ 1-16 DyEster .......................................................................................................................... 1-17 DyEtoh ........................................................................................................................... 1-19

Aspen Dynamics Examples Guide

Contents • i

DyFlash .......................................................................................................................... 1-19 DyMCH.......................................................................................................................... 1-20 DyPfdtut......................................................................................................................... 1-21 DyMTBE........................................................................................................................ 1-22 Pressure Relief Column Example .................................................................................. 1-23 Pressure Relief Reactor Example .................................................................................. 1-25 Running the Completed Relief Simulation ........................................................ 1-25 Creating the Reactor Relief Simulation ............................................................. 1-26 BatchEster ...................................................................................................................... 1-30 BatchEster1 ........................................................................................................ 1-31 BatchEster2 ........................................................................................................ 1-32 BatchEster3 ........................................................................................................ 1-33 Kinetics Estimation from RC1 Calorimeter Results...................................................... 1-34 Assumptions of the Kinetics Example............................................................... 1-34 Defining the Reaction Mechanism .................................................................... 1-34 About the Experimental Data ............................................................................ 1-36 Running the Kinetics Estimation Example ........................................................ 1-37 GasHDPE....................................................................................................................... 1-38 Running the GasHDPE Example ....................................................................... 1-40 Nylon6 ........................................................................................................................... 1-41 Running the Nylon6 Example............................................................................ 1-42 Polystyrene (PS) ............................................................................................................ 1-43 Running the Polystyrene (PS) Example............................................................. 1-44 Reverse Flow Simulation............................................................................................... 1-44 DIERS Benchmark Examples........................................................................................ 1-46

ii • Contents

Aspen Dynamics Examples Guide

Introduction

This chapter describes: • The contents of this guide • Associated guides • Where to find further information

About This Guide
This guide takes you through a series of worked simulations that run in Aspen Dynamics.

Associated Guides
Aspen Dynamics also comes with these other guides:
Guide Title Description

Getting Started Guide

Using Aspen Dynamics

Reference Guide

Contains three tutorials for you to work through, to familiarize yourself with Aspen Dynamics Contains introductory information on Aspen Dynamics, as well as instructions for creating, editing and running simulations. Describes the models, physical property procedures and global parameters that are available in Aspen Dynamics

Aspen Dynamics Examples Guide

Introduction • iii

fields. find Aspen Technology on the web. you can contact Technical Support. This section explains how to use the online help. and then click the element. For More Information You can obtain information on AES products by: • Accessing the comprehensive online Help system • Reading the printed guides supplied with your product • Printing the Portable Document Format (PDF) files supplied on the installation CD • Accessing Aspen Technology's web page If you need more detailed assistance than that provided in the online Help and the PDF files. click Help Topics and then do one of the following: To Do this Display a hierarchy of topics by category Display an index of all Help topics Search for words or phrases within the Help topics Click the Contents tab Click the Index tab and then type the word you require Click the Find tab and then type the word or phrase you require Tip To display Help on buttons. read the AES Installation Guide supplied with the product. or contact your system administrator. iv • Introduction Aspen Dynamics Examples Guide .What You Need To Use This Guide To use this guide. click the What's This button: or . and other screen elements. print PDF files. you need Aspen Dynamics installed on your PC or a PC file server running Windows 2000 or Windows XP. For information on how to do this. menu commands. Online Help To access online Help: • From the Help menu. and contact Technical Support. at the top of the window.

Printing Online Help To display information on how to print online Help: 1. Aspen Engineering Suite. Incorporated. you must have Adobe Acrobat Reader installed on your machine.aspentech. and then click the name of the guide you want to access. World Wide Web For additional information about AspenTech products and services. click Help Topics. Printing the Portable Document Format Files (PDFs) To print these guides.com.com. 2. These e-Bulletins are used to proactively alert users to important technical support information such as: Aspen Dynamics Examples Guide Introduction • v . This web support site allows you to: • Access current product documentation • Search for tech tips. Note Adobe and Acrobat are trademarks of Adobe Systems.1. Open your Aspen Dynamics product and from the Help menu. double-click Using Help and then double-click Print Help Topics. To do this: • From the Start menu. After you have installed the Adobe Acrobat Reader.adobe. then AspenTech. you can open the files to view and print the guides. On the Contents tab. point to Programs.aspentech. solutions and frequently asked questions (FAQs) • Search for and download application examples • Search for and download service packs and product updates • Submit and track technical issues • Search for and review known limitations • Send suggestions Registered users can also subscribe to our Technical Support eBulletins. Tip If you do not have the Adobe Acrobat Reader.com/ Technical Support AspenTech customers with a valid license and software maintenance agreement can register to access the Online Technical Support Center at http://support. you can download a free copy from the Adobe web site at http://www. Documentation. check the AspenTech World Wide Web home page on the Internet at: http://www. Product Name 12.

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1\Examples. If you have installed in the default location.1 Example Simulations A number of example simulations are included in your Aspen Dynamics installation. these will be in the folder C:\Program Files\AspenTech\Aspen Dynamics 12. This table summarizes the examples that are supplied: Example Description DyBatch BatchDistOpt BatchReactor BatchColumn DyC2splt DyEster DyEtoh DyFlash DyMCH DyPfdtut DyMTBE DyMCH A batch distillation column Dynamic optimization of a batch distillation column A batch reactor initialized using script automation A batch distillation column initialized using script automation A C2 splitter column An esterification reactor Azeotropic distillation of ethanol and water A simple flash drum Extractive distillation of methyl-cyclohexane Production of cyclohexane from benzene Control of an MTBE reactive distillation column Extractive distillation of methyl-cyclohexane but extended to include pressure relief continued overleaf… Aspen Dynamics Examples Guide Example Simulations • 1-1 . Load it into Aspen Plus and proceed to create and run the dynamic simulation in the normal way. Copy the backup file and any associated text files to a convenient working folder. Some examples have more associated files. The files for each one of these examples are supplied in a separate sub-folder. 2. Many of the examples are supplied as an Aspen Plus backup (.bkp) file. The example descriptions include details of how to run these examples. To run one of these examples: 1.

PRReactor BatchEster KineticsEst MchDMC A reactor pressure relief system using an RCSTR with a simple esterification reaction Batch reactor examples Estimating kinetic parameters with a dynamic tank reactor Extractive distillation of methyl-cyclohexane using a DMCplus controller Note You need DMCplus Online to follow this example. methanol (MEOH). DyBatch This is an example of batch distillation and illustrates these features of Aspen Dynamics: • Pressure driven flow • Script automation of a Aspen Dynamics flowsheet • Use of tasks to start up and operate the batch column • Use of flowsheet equations to include hydraulics for the reflux flow Note If you are using a Simulation Engine installation from a client machine. you must make sure that you run Aspen Plus using the same server and the same working folder as you have configured for Aspen Dynamics. 1-2 • Example Simulations Aspen Dynamics Examples Guide . As can be seen by the residue curve below. The solvents to be separated are isopropyl-acetate (IPA). Gas phase high density polyethylene using Polymers Plus with Ziegler Natta kinetics Polymerization of caprolactam to Nylon 6 using Polymers Plus with step growth kinetics Polystyrene bulk polymerization by thermal initiation using Polymers Plus with free radical kinetics How to set up and run the reverse flow simulation example Design Institute for Emergency Relief systems (DIERS) pipe and safety relief valve benchmark examples. and tetrahydrofuran (THF). GasHDPE Nylon6 PS Reverse flow DIERS Benchmark Examples Each of these examples is described in more detail later in this chapter. this is a low-boiling azeotrope of THF and MEOH form.

Since the volume for each tray is known from the Aspen Dynamics simulation. In order to initialize the distillation column in an empty state. a script is used to initialize all of the molar hold-ups. No distillation column is truly empty at start-up. The simulation starts with this Aspen Plus flowsheet. A gas purge stream and a condenser vent are also included in the simulation. Using Script Automation in the DyBatch Example It is very useful to begin a batch distillation by starting with an empty distillation column. and the presence of nitrogen is taken into account when there is no liquid present in the column. thus leaving a pure IPA product as the bottom product.The batch distillation will form the azeotrope in the condenser accumulator. the script easily calculates the molar hold-ups with the Aspen Dynamics Examples Guide Example Simulations • 1-3 . since many start-ups include cycles of nitrogen purge and vacuum.

The script also shuts off all of the feed and product flows to the column.004. Time and event-dependent tasks are introduced to vary the controllers in the simulation just as operators would change the controllers in a batch distillation plant. the Heatup task ramps the reboiler steam temperature up to the operating value of 130 °C. and activates the pressure controller REBPID. During the Heatup operation the controller PC4 manipulates the position of valve V3 to allow the nitrogen to vent from the column.1\Examples\DyBatch. Perform a run. In Aspen Plus.txt Step1Task. After the sump is charged.txt The Aspen Plus backup file The flowsheet equation for the reflux drum hydraulics The initialization script The fill task The heatup task The pcontrol task The step1 task Running the DyBatch Example To run the DyBatch example: 1.assumption that most of the composition is nitrogen. When the column reaches total reflux. Task Step1 stops the simulation when the distillate IPA mole fraction rises to 0. 2. DyBatch.txt EmptyScript. open DyBatch. If you installed Aspen Dynamics in the default location. This is done using the Fill task. Using Tasks in the DyBatch Example Aspen Dynamics can simulate batch or semi-batch operations with tasks. the task Pcontrol closes the vent valve.bkp DrumHydraulics. Files Included with the DyBatch Example The example includes these files: File Name Description DyBatch. with only traces of other components.txt FillTask. When the column reaches operating temperature.bkp.txt PControlTask. task Step1 activates the reflux controller RRPID which manipulates the product valve V7 to maintain the required reflux ratio.bkp is in C:\Program Files\AspenTech\Aspen Dynamics 12. The dynamic simulation starts by filling the distillation column sump with a charge transferred from the feed tank .txt HeatupTask. 1-4 • Example Simulations Aspen Dynamics Examples Guide .

6. Exit Aspen Plus. 3. In Aspen Dynamics. Add a second PID controller called REBPID and connect the PV input to the stage 1 pressure (Stage(1). Change the Gain to 3.UA). Remove the LC3 level controller and its control connections. open DyBatch. 4.dynf. the flowsheet should look like this: Aspen Dynamics Examples Guide Example Simulations • 1-5 . 7. Export it as a pressure-driven dynamic simulation file. 2.Fm) • Output of RR to the PV input of RRPID • Controller output (OP) of RRPID to the input of V7 5.3. Add a Ratio control element (RR) and a new PID controller (RRPID) under stream 9 on the flowsheet. and the controller action to Reverse. Close the Configure form. Open the REBPID Configure form and initialize the controller. Now you are ready to initialize the simulation in Aspen Dynamics. Initializing the DyBatch Example in Aspen Dynamics To run the DyBatch example: 1. Close the Configure form. Using a ControlSignal stream. 4. After the addition of the controllers.Fm) • Input2 of RR to the stream 3 total mass flow (STREAMS("3"). Change the gain to 30. connect: • Input1 of RR to the total mass reflux flow of the BATCHCOL column (Reflux. and on the Ranges tab. change the process variable range to be from 0 to 50. the integral time to 12 minutes. Open the RRPID Configure form. the Integral time to 8 minutes. and click Initialize Values to initialize settings for this controller. and the output to the reboiler UA (Stage(15).P). Remove the LC6 level controller and its control connections.

Running the DyBatch Example in Aspen Dynamics To finish specifying and run the DyBatch example follow these steps: . In the text editor window. and properly specified. double-click Add Script. then click Apply. Insert DrumHydraulics. for example. In the All Items pane of the Simulation Explorer. click the right mouse button and 1-6 • Example Simulations Aspen Dynamics Examples Guide . 1. 3. 10.8. Using Variable Find 2. In the text editor window. The flowsheet will now be square. Change the specification from Fixed to Free. point to Build then click Compile. then click with the right mouse button and from the menu that appears.Fmr. Empty. ensure Flowsheet is selected. 9. In the All Items pane of the Simulation Explorer. double-click the Flowsheet icon to open Constraints. Enter a name for the script. select Flowsheet. The flowsheet is now over specified by 1. Then click again with the right mouse button. find the variable Reflux. point to Insert then click File. In the Contents pane. select the commented text. 5. In the Contents pane. Close the text editor window. 4. Click with the right mouse button on the variable and click Properties. Close the Variable Find window.txt.

29 Fill Heatup Fill Pcontrol Step1 Step1 Step1 Ramp Valve V2 position to 20% (start filling column) Level in column > 0. 11.68 -1. double-click Add Task.txt.6.51 – 1. Again click the right mouse button and click Invoke Script. ramp Valve V2 position to 0% Temperature at top of column > 58 °C.txt. With the cursor positioned just above the End statement. Again click with the right mouse button and click Compile. Insert Empty Script. Close the text editor window. 9.3. double-click the task to activate it. insert FillTask. 8. 7. Enter the name Fill.004. then click File.26 1. In the text editor window. point to Insert. commission pressure control Reboiler on and steady.58 –0. click the right mouse button and point to Insert.51 0.14 3. Change the run mode to Dynamic and perform a dynamic run. 10. pause run Aspen Dynamics Examples Guide Example Simulations • 1-7 . ramp-up reboiler duty Level in feed tank < 0. Close the text editor window. commission RefluxRatio control As the IPA molefraction rises at top of column.71 .5m.1 0. Pcontrol and Step1 tasks.05 – 0.63 1. Repeat steps 7 – 10 to create the Heatup. then click File. In the Contents pane of the Simulation Explorer. increase reflux ratio Step1 IPA molefraction reaches 0. Now create a task called Fill. To do this: In the Contents pane of the Simulation Explorer.3m. These steps are automatically performed and the run will stop on completion: Time (hrs) Task Action 0.78 2.

and then configuring the simulation within Aspen Dynamics. The procedure may help you in creating your own applications. The configured Aspen Dynamic file is provided. with name BatchDistOptdyn. To see the progress of the optimization open the Flowsheet plot Reflux. this is in: C:\Program Files\AspenTech\Aspen Dynamics 12. 6. You can see how this is manipulated by the optimizer during successive iterations towards the solution. Load the file BatchDistOpt. exporting this to Aspen Dynamics. and then close the dialog box.bkp into Aspen Plus and run it.apw file). For details of how to run this see Running the BatchDistOpt Example. The objective is to find the best profile of reflux ratio versus time to minimize the time to separate the mixture. This creates the file BatchDistOptdyn. The column separates a mixture of acetone and iso-propyl alcohol (IPA).dynf into Aspen Dynamics. The . click Save As and save the simulation as an Aspen Plus Document (. 4. This example is created by starting with an Aspen Plus simulation.1\Examples 2. You can also open the Flowsheet table OptSummary to see a summary of the 1-8 • Example Simulations Aspen Dynamics Examples Guide . Load the backup file BatchDistOpt. This shows the reflux ratio versus time. Click the run button to run the simulation. 5. Running the BatchDistOpt Example To run the BatchDistOpt example: 1.BatchDistOpt This example shows how to use Aspen Dynamics for the optimization of the operation of a batch distillation column. then exit Aspen Plus.appdf which contains all of the physical properties data required for the dynamic simulation.apw file is not required. 3. For detailed instructions on how to create the example from the Aspen Plus bkp file see Creating the BatchDistOpt Example. Locate the example folder BatchDistOpt. 7. Copy all of the files in the BatchDistOpt folder to a convenient working folder. Select Snapshots from the Tools menu. and you can delete this. Double click on the result Init to use it to initialize the simulation. If you installed Aspen Dynamics in the default location. 8. From the File menu. subject to constraints on the purity and yield of the acetone rich distillate.

and free the required condenser duty QR 8.FmR to 0 • Streams("PROD").Mc("IPA") to 0 • Change the Spec of BLOCKS("RECEIVER").E to Free • Change the spec of BLOCKS("RECEIVER"). If you want to do repeated optimization runs. 6. LC1 and the control streams connecting them to the column.Mc("ACETONE") and BLOCKS("RECEIVER"). this is in: C:\Program Files\AspenTech\Aspen Dynamics 12.optimization results.FR to 0 • Streams("BOT"). Load the simulation in BatchDistOpt. After the run completes.bkp in to Aspen Plus. Note. Creating the BatchDistOpt Example To create the BatchDistOpt example starting with the Aspen Plus simulation: 1. and export the simulation as a flow driven dynamic simulation. Load the simulation in to Aspen Dynamics.T to Initial Aspen Dynamics Examples Guide Example Simulations • 1-9 .1\Examples 2. You may also want to load the result Init to be sure to start the run from this initial condition. Delete the controllers PC1. To do this: • Change the value of BLOCKS("RECEIVER"). after a run rewind to time zero before starting the next run. select Export on the File menu.FmR to 0 9. 3. 4. If you installed Aspen Dynamics in the default location. Initialize the receiver to be empty at known temperature. Double click the RemoveControl script to run it. 5. Make the following changes to model the condenser as a total condenser with perfect vent pressure control: • In stream CONDENS fix the pressure P • In stream OVHD free the required flow FR • In block COND fix the vapor fraction vf to a value of 0. To do this go to the Dynamics folder in Explorer and open Scripts. Copy all of the files in the BatchDistOpt folder to a convenient working folder. 7. Locate the example folder BatchDistOpt. and run the simulation. Shut off feed and product flows from the flowsheet by changing the values of • Streams("FEED").

On the Dynamic Constraints tab add the variable blocks(“RECEIVER”). from the Tools menu select Optimization. Click the edit button to edit the constraint and enter a lower bound of 0. You can do this by clicking the New Plot button on the Tools toolbar. 15. 11. For dynamic optimization it is necessary to ensure that the simulation is solved to a high degree of precision and that any noise is minimized. On the Dynamic Constraints tab add the variable blocks(“RECEIVER”). Right mouse click on the time axis and select Edit.Out_P. Close the Optimization window. Add the variable BLOCKS("REFSPLIT"). Change the axis range to 0 to 1. Add the following variables to the table: BLOCKS("REFSPLIT").2. 18. Perform an initialization run and save the result as “Init” for future use.Mc("ACETONE") 20.10. Leave the lower bound at 0. deselect "Use Default Bounds" and change the lower bound to 0. 19. On the Objective Function tab select "Add final time to objective function". Click the edit button to edit the constraint and enter an upper bound of 0. Leave the upper bound at 1000000.07. On the Control Variables tab add the variable BLOCKS("REFSPLIT").Mc(“Acetone”). For dynamic optimization it is necessary to tighten the solver 1-10 • Example Simulations Aspen Dynamics Examples Guide . Change the Global property mode to Rigorous.Z(“IPA”). Call the plot Reflux. Do this by clicking the New Table button on the Tools toolbar. 21.z("IPA") BLOCKS("RECEIVER"). 14.sf("REFLUX"). Create a new Flowsheet plot to display how the optimizer changes reflux versus time. Leave the Constraint type at the default of Final time. Change Number of Elements to 5. On the Control Discretization tab select Free for Final Time.sf("REFLUX"). To begin. The next few steps configure the dynamic optimization problem. Create a new Flowsheet Table to display a summary of the optimization results.sf("REFLUX") BLOCKS("RECEIVER"). To help with this you must change from using local properties to using rigorous properties. 16. On the Setup tab select "Perform Dynamic Optimization".06. Call the table OptSummary. Leave the Constraint type at the default of Final time. 17. 12. In Explorer go to Simulation and open the SimulationOptions table. 13.

a partial vaporliquid condenser and a kettle reboiler. The Aspen Plus Simulation Aspen Plus has been used to set up the flowsheet for the batch column. Change the run mode to Optimization and run the simulation. Feed streams for the charge and nitrogen have been specified together with vapor and liquid distillate streams and a bottoms stream. Nitrogen has been added to the component list in Aspen Plus even though it is not used in the Aspen Plus simulation.005 22. The column has been specified with 10 stages. Note. The composition of the charge is 30% ethanol. The column dimensions have been specified on the RadFrac Dynamic form together with the sump and reflux drum size and geometry. ethanol and water is to be separated using a batch distillation column. The column has been modeled using a RadFrac block. If you want to do repeated optimization runs. BatchColumn This is an example of a batch column simulation and illustrates these features of Aspen Dynamics: • Use of scripts to automate initialization of an Aspen Dynamics flowsheet • Use of tasks to start up and operate the batch reactor A mixture of methanol. On the Run menu go to Solver Options and enter the following values: • On the Tolerances tab: Absolute Variable tolerance = 1e-7 Relative Variable tolerance = 1e-7 • On the Integrator tab: Minimum Integration step = 1e-5 Absolute Integration error tolerance = 1e-7 • On the Optimizer tab: Solution Convergence Tolerance = 0. 30% methanol and 40% water by weight. The required product purity is 68% w/w. You may also want to load the result Init to be sure to start the run from this initial. which will be exported to Aspen Dynamics and initialized to be full of nitrogen at 20 C and 1 atmosphere. after a run rewind to time zero before starting the next run.tolerances to reduce the noise seen by the optimizer. The LMTD heat Aspen Dynamics Examples Guide Example Simulations • 1-11 .

Adds a reflux ratio controller 2. 4. ensure Flowsheet is selected. double-click 1-12 • Example Simulations Aspen Dynamics Examples Guide . In the All Items pane of the Simulation Explorer. The Flowsheet level script does the following: 1. 3. This represents cooling water.txt. 2. open BatchColumn. If you installed Aspen Dynamics in the default location. Now you are ready to initialize the simulation in Aspen Dynamics. In the text editor window. for example.bkp. Setting Up the Dynamic Simulation Script automation is used to set up the dynamic simulation. Performs an initialization run. This represents steam heating. The Constant temperature heat transfer option has been selected for the reboiler and the medium temperature has been specified as 120 C.1\Examples\BatchColumn. A flowsheet level script called Setup and a RadFrac model script called Empty. Close the text editor window. Insert BatchColumnScript. Sets the feed flow rates to zero 3. In Aspen Dynamics.bkp is in: C:\Program Files\AspenTech\Aspen Dynamics 12.dynf. Export it as a flow-driven dynamic simulation file. double-click Add Script. open BatchColumn. In Aspen Plus. 4.transfer option has been selected for the condenser and the cooling medium temperature specified as 20 C. 5. To do this: 7. In the Contents pane. Exit Aspen Plus. then click File. In the Contents pane of the Simulation Explorer. 3. The following steps are carried out using 2 scripts. 5. Setup. Saves a snapshot Running the BatchColumn Example To run the BatchColumn example: 1. BatchColumn. 4. click the right mouse button and point to Insert. Perform a run. 6. Calls the RadFrac Empty script to initialize the column to be full of nitrogen at 20 C and 1 atmosphere. Enter a name for the script. Again click the right mouse button and click Invoke Script. Initializing the BatchColumn Example in Aspen Dynamics To initialize the BatchColumn Example in Aspen Dynamics: 1. 2. Now create a task called BatchOperation.

double-click the task to activate it. 13. If you wish to repeat the simulation. Increase the flow of the Nitrogen feed stream to 0. Wait until the reflux drum level >= 0. 7.5 hours: 1. Insert BatchOperationTask. Wait for 3 minutes. 12. Ramp the reboiler medium temperature to 80 C over 30 minutes. Aspen Dynamics Examples Guide Example Simulations • 1-13 . Start the product draw.1 hours. Start the reflux flow. 8. Operating Sequence The operating sequence defined by the tasks is: At time = 0.1 kmol/hr. This is needed to maintain the pressure in the column. 4.Add Task. Close the text editor window. 3. 9. Wait until the mass fraction of methanol in the distillate receiver reaches 0. Wait until the cumulative mass flow of stream Feed is >= 1000 kg. Click the right mouse button and point to Insert. Enter the name BatchOperation. In the text editor window. 6.3 m. 2. 10. Step the mass flow rate of the Feed stream to 0 kg/hr. 8. Ramp the reboiler medium temperature to 90 over 30 minutes. 11. Ramp the mass flow rate of the Feed stream to 1000 kg/hr over 0.txt. 15. 5. Again click with the right mouse button and click Compile or press F8. then click File. Use plots and tables to view the results of the simulation during the dynamic run. 14. Change the run mode to Dynamic and perform a dynamic run. 10. 9. Pause the simulation. rewind to saved snapshot Empty_Initial and then run again. select all of the existing text with the mouse (or use Ctrl-A). Wait for 3 minutes. In the Contents pane of the Simulation Explorer. 11.68.

Nitrogen has been added to the component list in Aspen Plus even though it is not used in the Aspen Plus simulation. Setting Up the Dynamic Simulation Script automation is used to set up the dynamic simulation. which has been modeled using an instantaneous HeatX block with refrigerant on the cold side. Feed streams for CHCl3 and Cl2 have been specified together with vapor and liquid product streams. An instantaneous Flash2 block has been used to separate the liquid from the vapor. The Aspen Plus Simulation Aspen Plus has been used to set up the flowsheet for the batch reactor. The reactor needs to be cooled so the LMTD heat transfer option has been selected and the cooling medium temperature specified as 20 C. 1-14 • Example Simulations Aspen Dynamics Examples Guide . The following steps are carried out using 3 scripts. This represents cooling water in a jacketed reactor. A flowsheet level script called Setup and an RCSTR model script called Empty and a PID model script called Initialize. The liquid is returned to the reactor via a Heater block to increase the pressure while the vapor is sent to a vent stream. The mass and heat capacity of the reactor have been specified so that the dynamic effects of the equipment heat capacity can be modeled. which will be exported to Aspen Dynamics and initialized to be full of nitrogen at 25 C and 5 bar. The reactor vapor product stream is sent to a condenser. The reactor has been modeled using an RCSTR block. Sets the feed flow rates to zero.BatchReactor This is an example of batch reactor simulation and illustrates these features of Aspen Dynamics: • Use of scripts to automate initialization of an Aspen Dynamics flowsheet • Use of tasks to start up and operate the batch reactor The reaction modeled is the production of carbon tetrachloride from tri-chloromethane CHCl3 + Cl2 ! CCl4 + HCl Note: The kinetics used are for illustration purposes only. The reactor volume has been specified together with the diameter and geometry. The Flowsheet level script does the following: 1.

Setup. Now you are ready to initialize the simulation in Aspen Dynamics. Connects TC3. To do this: In the Contents pane of the Simulation Explorer.2. Connects TC3. 6. 9. 2. In the text editor window.bkp is in: C:\Program Files\AspenTech\Aspen Dynamics 12. 4. open BatchReactor.OP to the reactor cooling medium flow rate Calls the PID controller Initialize script to initialize TC3. select all of the existing text with Aspen Dynamics Examples Guide Example Simulations • 1-15 . 3. Export it as a flow-driven dynamic simulation file. In the text editor window. Performs an initialization run. Enter the name ChargeFeed. Exit Aspen Plus. 5. 6. In Aspen Dynamics. Adds temperature controller TC3 to the flowsheet. open BatchReactor. In the Contents pane. 3. then click File. click the right mouse button and point to Insert. for example.bkp. 5. 2. Now create a task called ChargeFeed. double-click Add Script.PV to the reactor temperature.1\Examples\BatchReactor.dynf. Enter a name for the script. Delete level controller LC1 and its control streams 7. double-click Add Task. 3. Sets the temperature controller to manual. In Aspen Plus. 8. Insert SetupScript. BatchReactor. Initializing the BatchReactor Example in Aspen Dynamics To initialize the BatchReactor Example in Aspen Dynamics 1. Running the BatchReactor Example To run the BatchReactor example: 1. Perform a run. Calls the RCSTR Empty script to initialize the reactor to be full of nitrogen at 25 C and 5 bar. 4. 8. Saves a snapshot. 7. ensure Flowsheet is selected. If you installed Aspen Dynamics in the default location. 4.txt. Again click the right mouse button and click Invoke Script. sets it’s output to 100 kg/hr and it’s setpoint to 25 C. In the All Items pane of the Simulation Explorer. Close the text editor window.

Click the right mouse button and point to Insert. Insert ChargeFeedTask. double-click the task to activate it.5 hours: 1. A third top product stream contains mostly methane. Change the set point to 60 C. 11. DyC2splt This example models a C2 splitter distillation column which separates a mixture of mostly ethane and ethylene into two main product streams. Ramp the mass flow of the refrigerant to the condenser to 1000 kg/hr over 15 minutes When the reactor temperature reaches 60 C: 1. then click File. At time = 0. 1-16 • Example Simulations Aspen Dynamics Examples Guide . 2. Step the mass flow rate of the CHCl3 feed stream to 5000 kg/hr. Ramp the mass flow rate of the Cl2 feed stream to 200 kg/hr over 15 minutes 2. Use plots and tables to view the results of the simulation during the dynamic run.the mouse (or use Ctrl-A). 2. Repeat steps 6 – 10 to create tasks StartCl2. If you wish to repeat the simulation. Wait for 6 minutes and then ramp the set point to 80 C over 5 minutes.txt. 3. Wait for 30 minutes. Switch the temperature controller to Auto. rewind to saved snapshot Empty_Initial and then run again. 9. Close the text editor window. Change the run mode to Dynamic and perform a dynamic run The operating sequence defined by the tasks is: At time = 0. Step the mass flow rate of the CHCl3 feed stream to 0 kg/hr. 3. TempControl and PauseSim.05 hours: 1. In the Contents pane of the Simulation Explorer. Again click with the right mouse button and click Compile or press F8. Pause the simulation when the mass holdup of CHCl3 in the reactor falls to less than 5 kg. 10.

These same methods are used in the dynamic simulation. Note If you are using a Simulation Engine installation from a client machine.The simulation uses the Aspen Plus tray rating capability to perform rigorous tray calculations. A typical use of dynamic simulation would be to evaluate and tune alternative control strategies for this distillation column. Attached to this is a separation system for removing water from the reactor to help promote the esterification reaction. The reaction takes place in a continuous stirred tank reactor. Aspen Dynamics Examples Guide Example Simulations • 1-17 . DyEster This example simulates a process for production of dimethyl-ether from the esterification reaction between methanol and n-hexanoic acid. you must make sure that you run Aspen Plus using the same server and the same working folder as you have configured for Aspen Dynamics.

Note If you are using a Simulation Engine installation from a client machine. 1-18 • Example Simulations Aspen Dynamics Examples Guide . the dynamic simulation can be operated in a batch or semi-batch way. A typical use of dynamic simulation would be to analyze different operating strategies for this process. you must make sure that you run Aspen Plus using the same server and the same working folder as you have configured for Aspen Dynamics.Although this example is formulated as a continuous process.

using cyclohexane as an entrainer to break the water-ethanol azeotrope. Aspen Dynamics Examples Guide Example Simulations • 1-19 . ethanol and benzene in a flash drum.DyEtoh This example models the separation of ethanol and water using azeotropic distillation. you must make sure that you run Aspen Plus using the same server and the same working folder as you have configured for Aspen Dynamics. DyFlash This is a simple example of the separation of water. Because of the recycles between the columns the dynamics of this process can be quite complex. you must make sure that you run Aspen Plus using the same server and the same working folder as you have configured for Aspen Dynamics. Note If you are using a Simulation Engine installation from a client machine. A dynamic simulation can be used to examine the response of this process to feed disturbances. Note If you are using a Simulation Engine installation from a client machine. and to help determine the best control scheme for the process.

1-20 • Example Simulations Aspen Dynamics Examples Guide . using phenol as an entrainer.DyMCH This example models the extractive distillation of methylcyclohexane and toluene. you must make sure that you run Aspen Plus using the same server and the same working folder as you have configured for Aspen Dynamics. Note If you are using a Simulation Engine installation from a client machine. The dynamic simulation can be used to evaluate and tune alternative control strategies for controlling the purity of the methylcyclohexane product.

The dynamic simulation can be used to examine the operability of this process. Note If you are using a Simulation Engine installation from a client machine. and to evaluate alternative control strategies. Aspen Dynamics Examples Guide Example Simulations • 1-21 . you must make sure that you run Aspen Plus using the same server and the same working folder as you have configured for Aspen Dynamics.DyPfdtut This example models the production of cyclohexane by the hydrogenation of benzene. and a downstream column for product purification. The flowsheet includes the main reactor loop.

Note If you are using a Simulation Engine installation from a client machine. The distillation column exhibits multiple-steady states. This example illustrates how MTBE can be manufactured in a distillation column with catalytic packing. you must make sure that you run Aspen Plus using the same server and the same working folder as you have configured for Aspen Dynamics.f. a sensitivity study has been used to move the methanol feed location from the top of the column to tray 10.f using the command: aspcomp ramtbe. In Aspen Plus.DyMTBE MTBE (Methyl-tert-Butyl-Ether) is produced to enhance the octane of gasoline. This is contained in the file RaMTBE.f.bkp.f 1-22 • Example Simulations Aspen Dynamics Examples Guide . and gives the highest MTBE yield. Compile RaMTBE. Open an Aspen Plus Simulation Engine window (MS-DOS). Tray 10 is the optimum feed location. 3. 4. Copy RaMTBE. In this window.f to the same folder as the backup file DyMTBE. since even small disturbances in the methanol feed rate can move the column to a lower yield steady state. A Fortran subroutine is used to calculate the kinetics of the reaction. This chemical is often manufactured from the reaction of iso-butylene and methanol. move to the folder containing RaMTBE. At least three steady states have been shown to occur. Before running the simulation you must: 1. It is interesting to study the control of this column. 2.

Note. If you installed Aspen Dynamics in the default location. Run the simulation. 4.bkp is in C:\Program Files\AspenTech\Aspen Dynamics 12. Also add a MaterialStream product to the outlet of the PSV.1\Examples. If you are using a Simulation Engine installation from a client machine. 8. In Aspen Plus. open DyMch. Connect the relief port of the column to the inlet of the PSV using a stream of type MaterialStream. 5. Add an instance of the PSV model just above the column. On the Run Control toolbar. 7.bkp and run the simulation. Open the Configure form for the product stream and fix the pressure in the product stream. In Aspen Dynamics. Aspen Dynamics Examples Guide Example Simulations • 1-23 . and extends it to include pressure relief. DyMch. Export the simulation as a Flow Driven Dyn Simulation. open the file. 6. The PSV model is in the PressureRelief folder of the Aspen Dynamics library. you must make sure that you run Aspen Plus using the same server and the same working folder as you have configured for Aspen Dynamics. 3. set the Run Mode to Initialization. Follow these steps to set up this example in Aspen Dynamics: 1.Pressure Relief Column Example This example takes an existing Aspen Dynamics example. Enter your required product stream pressure. DyMch. 2.

22 m Flow calculation method: Ideal HEM (Simpson) Set pressure: 1.The flowsheet should look like this: 9.1 atm Flow Calcs Tab Hysteresis Tab: 10.3 atm Reset pressure: 1.22 m Outlet Diameter: 0. When the run has completed. 1-24 • Example Simulations Aspen Dynamics Examples Guide . Click the Initialize button and wait a few moments for the run to complete. Open the Configure form of the PSV and click Initialize.2 m Inlet Diameter: 0.2 atm Full lift pressure. enter this data: On the Do this Type Tab Throat Diameter: 0. opening: 1.

In Aspen Dynamics.appdf).Opman : 0. PRReactor. Pressure Relief Reactor Example This is an example of a reactor pressure relief system. 14. The relief system consist of a safety relief valve mounted on top of the reactor and a pipe attached to the end of the valve. open PRReactor. In the Simulation Explorer. If you installed Aspen Dynamics in the default location.dynf that is Aspen Dynamics Examples Guide Example Simulations • 1-25 . Switch to Dynamic run mode and run the simulation.automan : 1. In Aspen Plus.03 BLOCKS("PC2"). you must make sure that you run Aspen Plus using the same server and the same working folder as you have configured for Aspen Dynamics. (BLOCKS("PC2").11. or you can run the completed relief simulation which is supplied. Running the Completed Relief Simulation To run the completed reactor relief simulation supplied: 1.0001 hours. 2. you can either follow the instructions to create the reactor relief simulation example.bkp is in C:\Program Files\AspenTech\Aspen Dynamics 12.bkp and run the simulation. 12.0001 hours.dynf & *dyn. ensure Flowsheet is selected and then add. set the minimum step size to 1e-8 hours. End This task simulates a loss of cooling water to the overhead condenser by stepping the output of the pressure controller to zero. On the Run Options dialog. 3. starting from the Aspen Plus steady-state simulation. open the file PRReactorA. compile and activate the following task: Task CondFail runs when time == 0. set the communication interval to 0. Export the simulation as a P Driven Dyn Simulation (*. For this example. Note If you are using a Simulation Engine installation from a client machine. On the Integrator tab of Solver Options dialog: set the initial step size to 0.1\Examples\PRReactor. The reactor is an RCSTR with a simple esterification reaction. In the example the contents of the reactor are heated at constant temperature and the effect this has on the pressure relief system can be observed. 13.

4. The reactor is an RCSTR with a simple esterification reaction.bkp and run the simulation. 5. 4. Now you can configure the reactor. Creating the Reactor Relief Simulation Follow these steps to create the reactor relief simulation from an Aspen Plus backup file. If you installed Aspen Dynamics in the default location. Run the simulation. Note that on the ReactorReliefSummary form. On the Run Control toolbar.provided. open PRReactor. Click the DynStart snapshot.dynf & *dyn. 1-26 • Example Simulations Aspen Dynamics Examples Guide . 11. 2.dynf generated. Run the simulation. set the Run Mode to Initialization. From the Tools menu. set the Run mode to Dynamic.1\Examples\PRReactor. 10. In Aspen Dynamics. 5. 8.appdf). In Aspen Plus. point to Units of Measurement and select Metric. 9. and pink indicates the swell height. Open the ResultsReliefPlot for the reactor and set the time axis range as 0 to 0. to highlight it for copying. 6. PRReactor. Export it as a P Driven Dyn Simulation (*. Close the Snapshot Management dialog box. open the PRreactor. 6. From the Tools menu. blue indicates the liquid height. which lists the available snapshots. • Opening and exporting the file • Configuring the reactor • Adding a PSV • Adding a pipe • Simulating a runaway reaction Opening and Exporting the Example Follow these steps to create the reactor relief simulation: 1. click Snapshots. This opens the Snapshot Management dialog box. 7. Click the Copy Values button. 3.bkp is in C:\Program Files\AspenTech\Aspen Dynamics 12. Open the ResultsReliefSummary form for the reactor.01 hours. On the Run Control toolbar.

Configuring the Reactor Follow these steps to configure the reactor and create a reactor relief simulation: 1. 14. Open the Configure form for the Reactor and under Advanced Options. 11. Remove Temperature controller and its control streams. The reactor is configured. Select N2 as Inert. 12. Now you can add a PSV. 15. Remove Level controller and its control streams. Click the Setup button. Choose Holdups tab. 6. Check specify Temperature and enter 150 Deg C. Choose DIERS Churn Turbulent as the method for disengagement. Check Specify Vapor Volume Fraction and enter 0. Aspen Dynamics Examples Guide Example Simulations • 1-27 . 16. Click the Setup button. Close the Configure form. Check Specify Pressure and enter 1. Click the Setup button. open the Manipulate table and change the position to 0%.2 bar. 5. 3. 8. 2. 7. Click the Setup button. Select the Disengagement tab.1 (90% full of liquid). click the Setup button. select Perform Pressure Relief Vapor/Liquid Disengagement Calculations. (To do this. Close valves B1 and B2.) 4. 9. On the Configure form. 10. 13.

3.5 bar • Reset Pressure 1. On the Options form. 6. Connect output from PSV to input of pipe and an outlet product using MaterialStream. Adding a Pipe Follow these steps to add a pipe and create a reactor relief simulation: 1. 3. 2. enter 0.15m for the diameter. drag and drop the PSV model to the flowsheet. 11. 4. Choose the Hysteresis tab. Closing. 5. 1-28 • Example Simulations Aspen Dynamics Examples Guide . and Dynamic as the momentum balance. 4. choose Beggs-Brill as the friction correlation. will be calculated from these three parameters. join the Vapor outlet to the Feed of the PSV and add a product stream from the outlet of the PSV. Opening 2. Click the Setup button. Open the Configure form for the pipe. Click the Initialize button and then close the Initialize form. Enter these pressures: • Set Pressure 2. 2. Drag and drop the Pipe2 model from the Dynamics library in the PressureChangers folder. 7.15m and length 20m. Ensure that the values look reasonable on the Hysteresis diagram tab. 5. enter diameter 0. 8. now add a pipe. On the Dimensions form. Click the Initialize button. From the PressureRelief folder of the Dynamics library. 6. 10. Click the Initialize button. Using MaterialStream from the Dynamics Library Stream Types folder. With the PSV configured. Open the Configure form for the PSV instance and on the Type tab. 9. Set Valve Type to Balanced. choose Ideal HEM (DIERS) as the flow method.5 bar The Full Lift Pressure.0 bar • Full Lift Pressure. On the Flow Calculations form.Adding a PSV Follow these steps to configure a PSV and create a reactor relief simulation: 1.

Open the Configure form for the reactor. click Run Options. Enter 224 kW/K for the Overall heat transfer * area.05 9. 12. Note that on the ReactorReliefSummary form. Select the Heat Transfer tab. Run the simulation. 5. 11. 2. Enter 300 °C for the Medium Temperature. blue indicates the liquid height and pink indicates the swell height.01 hours. 3. 10. Aspen Dynamics Examples Guide Example Simulations • 1-29 . 8. On the Integrator tab: Set this option: To: Initial Integration Step Minimum Integration Step Maximum Integration Step Absolute Integration Error Tolerance Tear Integration Error Tolerance 1E-5 1E-6 1E-3 0. 6. For the Heating Option. click Solver Options. Simulating a Runaway Reaction Follow these steps to simulate a runaway reaction and create a reactor relief simulation: 1. Open the ResultsReliefPlot for the reactor and set the time axis range as 0 to 0. From the Run menu.05. Close the Configure form and then change the run mode to Dynamic. Now you can simulate a runaway reaction. 13. 14.The pipe is now configured. Set the Communication Interval at 1E-4 and Pause at 0. Close the Configure form.001 0. From the Run menu. 4. 7. Set the run mode to Dynamic. select Constant Temperature. Open the ResultsReliefSummary form for the reactor.

and the relevant Aspen Dynamics input file to a convenient working folder. Open the Aspen Dynamics simulation and run as required. To run one of the examples: 1. Consider vapor and two liquid phases. and exit Aspen Plus. Save the simulation as an Aspen Plus Document (. The three examples are: Example Description BatchEster1 BatchEster2 BatchEster3 Considers only the liquid phase in the reactor. Consider vapor and liquid. 1-30 • Example Simulations Aspen Dynamics Examples Guide .apw file). Load the bkp file into Aspen Plus and run it. so you will not see a flowsheet within Aspen Plus. These examples are designed to be used as templates that you can use as a starting point for your own batch reactor simulations. Note If you are using a Simulation Engine installation from a client machine. 2.apw file is not required.BatchEster This is a set of three examples that illustrate how to use Aspen Dynamics for batch reactor simulations. you must make sure that you run Aspen Plus using the same server and the same working folder as you have configured for Aspen Dynamics. All three examples model the esterification of methanol and acetic acid to product methyl acetate. Copy the Aspen Plus backup file BatchEsterProps. 3.bkp. Includes a condenser. and you can delete this. Note that this is a properties only input file.appdf which contains all of the physical properties data required for the dynamic simulation. Includes a condenser. This creates the file batchesterprops. 4. The .

To switch on calculation of cumulative flows the stream sensor was switched on using the ConfigureSensor form. If the reactor is too hot.BatchEster1 The following picture is the flowsheet for the BatchEster1 example: This example simulates a fed batch reactor producing methyl acetate from acetic acid and methanol. Any vapor that is not condensed leaves in the vent stream. The cumulative vent flow is determined and can be viewed on the Results form for the R1Vent stream. A vent line is attached to the reactor. A temperature controller measures the reactor temperature. and the reaction kinetics. the displaced vapor is flashed at the vent condenser temperature specified on the Configure form. and the cooling by cooling water. These conditions are entered on the reactor Initialize form. cooling is applied. The heating in this example is provided by steam. The initial charge of the reactor is 20 kmol of acetic acid at 25 °C. This includes details of the reactor geometry. heating is applied. heating and cooling. This controls the amount of heating and cooling. The reactor pressure is fixed to 1 bar. The reactor configuration is entered on the reactor Configure form. and the Cumulative flows option was selected. Aspen Dynamics Examples Guide Example Simulations • 1-31 . The flow of each of these is manipulated by the controller. and sends its output to a split range controller. the reactor will perform emissions calculations. and if it is too cold. Because of this. As material is charged to the reactor.

R1TCSP StopCriterion1 StopCriterion2 BatchEster2 The following picture is the flowsheet for the BatchEster2 example: This example is similar to BatchEster1.45 Stops the simulation when the mole fraction of acid drops to 0.4 hours from the start of the batch the temperature controller set point is ramped from 20 to 60C. Use this modeling approach if boiling takes place in the reactor.The flowsheet section includes four tasks which are used to specify how the reactor will be operated. but this will not normally have a significant effect on the results of the simulation.05.2 and 2. a nitrogen blanketing system could be modeled. • The partial pressure of inerts is not modeled. but also models the reactor condenser system. Note that: • The pressure calculated in the reactor is the vapor pressure of the reactor contents.2 hours from the start of the batch. 10 kmol/hr of methanol is fed to the reactor Specifies that from 0. 1-32 • Example Simulations Aspen Dynamics Examples Guide . These are: Task Description R1Charge1Flow Specifies that between 0. • If required. Stops the simulation when the mole fraction of ester reached 0.1 to 0.

The condenser uses the Flash3 model to model both a condenser and decanter. Aspen Dynamics Examples Guide Example Simulations • 1-33 . There are two liquid streams leaving the condenser. Liquid 1 is less dense.The vapor line from the reactor is connected through a Valve model which represents the small resistance to flow in the vapor line. but is also capable of modeling two liquid phases in the overhead system. The Condenser vent pressure is fixed to 1 bar on the Configure form for the R1Vent stream. BatchEster3 The following picture is the flowsheet for the BatchEster3 example: This example is similar to BatchEster2. The Configure form is used to specify that the model is instantaneous (no holdup). A Flash2 model is used to represent the condenser. The liquid from the condenser passes to a reflux splitter. and is cooled with cooling water at 25 °C. Each of the two liquid phases leaving the condenser have a separate reflux splitter so that you can control the amount of each that is returned to the reactor. The Configure form is used to specify that all of the liquid is returned to the reactor.

Assumptions of the Kinetics Example In this example.Kinetics Estimation from RC1 Calorimeter Results The kinetics estimation reactor model (KineticsEst) in Aspen Dynamics can be used to estimate kinetic parameters using experimental results from a calorimeter. and also evaluates the heat released due to the reaction. activation energies. • Rigorous physical properties from Aspen Plus give an accurate heat of reaction and heat capacity. In this example. these assumptions are made: • The reaction extent is complete at the end of the experiment. This form could also be used to specify multiple reactions as well as Langmuir-Hinshelwood kinetics. you must make sure that you run Aspen Plus using the same server and the same working folder as you have configured for Aspen Dynamics. Defining the Reaction Mechanism 1-34 • Example Simulations Aspen Dynamics Examples Guide . This example uses the RC1e Tutorial example as shown in Chapter 5 and 11 of the RC1 Manual. such as the MettlerToledo RC1e. 52 grams of acetic anhydride are added to 650 grams of water in a 2 liter RC1 calorimeter. Aspen Dynamics can use the Estimation run mode to estimate preexponential factors. hydrolysis of acetic anhydride. Note If you are using a Simulation Engine installation from a client machine. The Reactions tab on the Configure form is used to specify the proposed kinetics for the reaction. and other parameters. Heat evolution data coupled with reaction extent or composition data can be used to determine the basic kinetic parameters for most reactions. The calorimeter determines the total heat release during the experiment.

Select the Reactions tab: To edit the reactions: 1. From the menu that appears. 2. Click with the right mouse button on the block. point to Forms then click Configure. 3. Click the KineticsEst block R1 to select it. The Power Law dialog box appears (see the picture on the next page): Aspen Dynamics Examples Guide Example Simulations • 1-35 . On the Reactions tab.To see the Configure form: 1. click the Edit button that is next to Include Power Law Reactions. 4.

Q (in W) 1-36 • Example Simulations Aspen Dynamics Examples Guide . Corrected duty. Tr (in degrees C) iii.CVS. Time (in seconds) ii Temperature. are directly obtained from the RC1 run.About the Experimental Data The experimental conditions entered in the Excel data file Qflow_1M. The three columns of interest are: i.

Q and then click the Edit button. On the Estimated Variable tab. From the File menu. open the file KineticsEstimation. On the Experiments tab.apw file). edit the variable Q (duty). 6. Edit the experiment that you just created.1\Examples 2. The . 10. Locate the example folder KineticsEst. and you can delete this. Open the Configure form for block R1 on the flowsheet. Copy all of the files in the KineticsEst folder to a convenient working folder. In Microsoft Excel. this is in: C:\Program Files\AspenTech\Aspen Dynamics 12. The standard Aspen Custom Modeler Estimation dialog box is displayed. 3. click Save As and save the simulation as an Aspen Plus Document (.cvs. 9. click Create Experiment and then click Edit Experiments. click the experiment name KineticEstimation. On the Measured Variables tab. This creates the file KineticEstProps. Note that this is a properties only input file. change the pre exponential variable Pre_exp(1) from Available to Selected.dynf. On the Run menu. In Aspen Dynamics. 5. 12. and then click the Edit button.appdf which contains all of the physical properties data required for the dynamic simulation. Now click OK to close the Run Options window.Running the Kinetics Estimation Example To run this example: 1.bkp into Aspen Plus and run it. 7. Change the time units in which the user interface should display time to seconds. 4. Load the backup file KineticEstProps. 8. To do this. then exit Aspen Plus. click the variable R1. This is because the experimental data uses times in seconds.apw file is not required. so you will not see a flowsheet in Aspen Plus. open the datafile Qflow_1M. If you installed Aspen Dynamics in the default location. Change the run mode to Estimation 11. Aspen Dynamics Examples Guide Example Simulations • 1-37 . select Run Options. To do this. 13.

15. hydrogen to control the polymer molecular weight and nitrogen to control the pressure. On the Fixed Variable tab. 23. Click OK to close the Fixed Ramping Data window.125. GFEED.Fm_in(1) (inlet mass flowrate). 16. The feed stream.0 for Time. In the Dynamic Measurement Data window. Click OK to close the Dynamic Measurement Data window. In Excel. You can also edit R1. In Excel. Run the simulation. and enter the following information: Time Value 0 5560 5560.Q in the dynamic experiment. Click OK to close the Fixed Ramping Data window. To do this. 22. and click the plot button to see the observed versus predicted values. 18. edit the variable R1. click No. If you are prompted "Are weights included in the end column?". Catalyst and cocatalyst are fed directly to the reactor in stream CFEED. remove the single line of existing data. Click Done to close the Edit Estimation dialog box. copy all the values for the first six columns (columns Time to Q) and paste into the first cell in the Dynamic Measurement Data window. which is approximately 0.208 0 21. On the Fixed Variable tab.T (temperature). GasHDPE This example simulates a gas-phase high density polyethylene process. click on the cell that contains 0. 20. 1-38 • Example Simulations Aspen Dynamics Examples Guide .14. click the right mouse button and then click Remove. The heat of reaction is removed in the high flow recycle stream. contains the monomers: ethylene and butene. On the Estimation dialog box. 24. 17. edit the variable R1. 19.1 0 0 0. go to the Estimated Variables tab to see the estimated value of the pre-exponential factor. copy all the values for the first two columns (columns Time and Tr) and paste into the first cell in the Fixed Ramping Data window.1 6460 6460.208 0.

The following illustration shows the flowsheet.This model uses Polymers Plus to capture the polymer characterization. the polymer thermophysical properties and phase equilibria and polymer kinetics. default controllers are added for level. Multiple site types must be used to characterize broader molecular weight distributions. The temperature and pressure controllers need to be reconfigured to represent a typical gas phase process. When the Aspen Plus model is sent to flow-driven Aspen Dynamics. and pressure control. The dynamic model can be used to: • • Evaluate alternative grade transition policies Study alternative control schemes for controlling the polymer properties Aspen Dynamics Examples Guide Example Simulations • 1-39 . The polymerization reaction is modeled using Ziegler Natta kinetics and the catalyst is characterized by 1 site type (polydispersity = 2). temperature.

QR Temperature Reactor heat duty(Qr) 2. 4. 4. To do this: 1.Running the GasHDPE Example To reconfigure the controllers: 1. Start the dynamic simulation. 2. The open equation model will converge to the same results as Aspen Plus. After reconnection. So the controller has the opposite action. 3. The dynamic model will start integrating forward. Increase the hydrogen feed rate (say by 10%) and note that the polymer produced has a smaller molecular weight. whereas in the new scheme. To do this. Hydrogen is a chain transfer agent causing shorter polymer chains to be produced. on the controller Configure form. Open the reactor form PolymerPlot and the GFEED Configure form. click the Initialize button.FmcR("N 2") Cooler heat duty BLOCKS("COO LER"). the action must be changed from Direct to Reverse. 3. re-initialize the temperature and pressure controllers. Click the Run button. increasing the manipulated variable (recycle rate) would decrease the pressure. For the pressure controller. 1-40 • Example Simulations Aspen Dynamics Examples Guide . This is because in the default scheme. increasing the manipulated variable (nitrogen feed) would increase the pressure. After a few steps. Try increasing the hydrogen feed rate and observe the effect it has on the polymer chain length. Click on the output signal and reconnect destination to the new manipulated variable indicated: Controlled Variable (Input Signal) Default Manipulated Variable New Manipulated Variable Level Pressure Powder mass flow rate(Fml_outr) Recycle gas mole flow rate(Fv_outr) Do not change Nitrogen feed rate STREAMS("GF EED"). you may change the run mode to Steady-State. You can immediately view polymer results in tables and plots for the CSTR reactor.

and is Off by default to maximize performance. 6. or any other stream containing polymer. the polymer thermophysical properties and phase equilibria and polymer kinetics. Aspen Dynamics Examples Guide Example Simulations • 1-41 . and it is fully described in the online Help for the steady-state Polymers Plus examples. Briefly.5. and extraction value. open the PolymerResults form. This generates additional equations and variables in the model. Nylon6 This model is also included in the Aspen Plus/ Polymers Plus examples. The polymerization reaction is modeled using step growth kinetics. and the phase equilibria using PolyNRTL. The model is used to study the effect of feed flow rate on caprolactam conversion. This multi-stage model uses Polymers Plus to capture the polymer characterization. It is included here with dynamic specifications for the column and the reactors. To calculate additional polymer attributes for the product. degree of polymerization. and change the DerivedAttributes parameter to Yes. Run again to calculate the additional attributes. caprolactum is polymerized in the presence of water to form Nylon6.

The following illustration shows the flowsheet. • Control studies • Safety studies • Training for process engineers who want to learn about the process. 2. to look at strategies for changing the production rate while maintaining product quality. change the run mode to Steady-State. The open equation model converges to the same results as Aspen Plus. The dynamic model can be used for: • Operability studies. After a few steps. You can immediately view polymer results. plots and DPN profiles for the CSTR and RPLUG reactors. The dynamic simulation starts. 1-42 • Example Simulations Aspen Dynamics Examples Guide . 3. When the Aspen Plus model is sent to flow-driven Aspen Dynamics. click the Run button. Running the Nylon6 Example To run the example: 1.

The dynamic model can be used for: Example Simulations • 1-43 Aspen Dynamics Examples Guide . and the phase equilibria using PolyNRTL. and it is fully described in the online Help for the steady-state Polymers Plus examples. Polystyrene (PS) This model is also included in the Aspen Plus/ Polymers Plus examples. 5. and is Off by default to maximize performance. To calculate additional polymer attributes for the polymer stream. It is included here with dynamic specifications for the reactors. Briefly. and change the DerivedAttributes parameter to Yes. The process consists of two CSTR reactors followed by a plug flow reactor. This model uses Polymers Plus to capture the polymer characterization. Run again to calculate the additional attributes. and the devolatilization section. The polymerization reaction is modeled using Free Radical kinetics. Free radicals are formed by thermal initiation of styrene. and the polymer molecular weight is controlled by termination reactions. the polymer thermophysical properties and phase equilibria and polymer kinetics. This generates additional equations and variables in the model. The following illustration shows the flowsheet. Polymer is formed by initiation and propagation reactions. and counter-current cooling for the plug flow reactor. bulk polystyrene is produced by the free-radical polymerization of styrene monomer. open the PolymerResults form.4.

When the Aspen Plus model is sent to flow-driven Aspen Dynamics. or any other stream containing polymer. and DPN profiles for the CSTR and RPLUG reactors. Valve and Mixer models. and is Off by default to maximize performance. 3. 2. Flash F2 is at a higher pressure than Flash F1.• • • • Running the Polystyrene (PS) Example Operability studies. and the PolymerPlot in the PRODUCT stream to see the impact on polymer properties. You can immediately view polymer results. 1-44 • Example Simulations Aspen Dynamics Examples Guide . After a few steps. Look at the temperature controller plots to see the peak heating and cooling demand. At steady state. click the Run button. to look at strategies for changing the production rate while maintaining product quality. The dynamic simulation starts. The example uses the Flash2. 4. Try opening the FEED stream Configure form and increasing the feed rate from 7000 kg/hr to 7500 kg/hr. During dynamic simulation. Run again to calculate the additional attributes. The open equation model converges to the same results as Aspen Plus. plots. Valve V3 on this product line is closed and the pressure gradients between F2 and F1 cause reverse flow of the vapor product line from F1. Control studies Safety studies Training for process engineers who want to learn about the process To run this example: 1. This generates additional equations and variables in the model. To calculate additional polymer attributes for the product. 6. change the run mode to steady state. open the PolymerResults form and change the DerivedAttributes parameter to Yes. 5. and ensuring the heating and cooling utilities can handle any demand peaks. Reverse Flow Simulation This is an example of a pressure driven simulation where changes that occur dynamically give rise to pressure gradients that lead to flow reversal. Vapor products from both units are vented through the Mixer to product stream VA.

txt. 4. open the file reverse. Using the Simulation Explorer. Run the simulation. 2.1\Examples\ReverseFlow.bkp and run the simulation. Export the simulation as a P Driven Dyn Simulation (*.dynf & *dyn.1\Examples\ReverseFlow Aspen Dynamics Examples Guide Example Simulations • 1-45 . 6. On the Run Control toolbar.appdf). starting from an Aspen Plus backup file: 1.bkp is in C:\Program Files\AspenTech\Aspen Dynamics 12. 5. An example of a task to do this is provided in the text file V3Pos. In Aspen Dynamics. In Aspen Plus. If you installed Aspen Dynamics in the default location. whose default location is: C:\Program Files\AspenTech\Aspen Dynamics 12. reverse. open reverse. set the Run Mode to Initialization. Save a snapshot. 3.dynf. add a flowsheet level task under Simulation\Flowsheet to change the position of Valve V3 to 2 %.This is the reverse flow simulation flowsheet: Creating and Running the Reverse Flow Simulation Example Follow these steps to create and run the reverse flow simulation example.

Reverse flow is indicated by negative flow rates. 1-46 • Example Simulations Aspen Dynamics Examples Guide . rerun the simulation and save a snapshot. For a full description of the benchmark examples and details on how to set up and run each case study. as Valve V3 closes. With the Run Mode set to Initialization. Set the Run Mode to Dynamics and run the simulation again. which in turn reverses the flow in Stream V1A. 8. They particularly focus on two-phase pressure relief. Switch the pressure controllers PC4 and PC2 to manual. refer to the Aspen Dynamics DIERS Benchmarks pdf file in the Examples\DiersBenchMarks folder of your Aspen Dynamics installation. 9. Open the SimulationOptions table and change the value of the parameter GlobalRFlow to True.7. DIERS Benchmark Examples The DIERS benchmark examples are a set of case studies that serve to validate computer software for rating pressure relief systems. This serves as a starting point for all simulations with the reverse flow functionality activated. and activate task V3Pos. The SimulationOptions table is found in Simulation Explorer under Simulation. Observe that. 10. the pressure gradient between the two Flash units (via valves V1 and V7 and the Mixer) causes the flow to divert from F2 to F1.

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