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4_HandsOn_2_ModifyCase

The document provides instructions for modifying and extending existing cases in the ParScale library for multiphase reactors. It details specific steps for tracking particles, adjusting parameters, and visualizing results. Additionally, it outlines how to add new species equations and reactions to enhance simulations, along with necessary edits to input files and post-processing routines.

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13 views

4_HandsOn_2_ModifyCase

The document provides instructions for modifying and extending existing cases in the ParScale library for multiphase reactors. It details specific steps for tracking particles, adjusting parameters, and visualizing results. Additionally, it outlines how to add new species equations and reactions to enhance simulations, along with necessary edits to input files and post-processing routines.

Uploaded by

chengzhe du
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
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Pharmaceutical Design of Multiphase

Multiphase Reactors Flow Processes


CHE.782 669.266
Hands on the
„ParScale“ Library
A - Modify an existing case
B - Extend an existing case

A part of this teaching material has been


Ass.Prof. Dr. Stefan Radl,
prepared for NanoSim (http://sintef.no/NanoSim/
M. Sc. Thomas Forgber
Email: [email protected]
Institute of Process and
Particle Engineering
Inffeldgasse 13/III
TU Graz
ParScale, 4_HandsOn_2_ModifyCase, 2015-12-16, version 0.1
A – Modify a existing case

Where to find:

• Verification case:
„examples/verificationCases/heatConductionTransientBC“

What to do:

• Run the existing verification case


• Modify it by:
o (1) Track a second particle with T0 = 500 K and Teviro = 800K
o (2) Double the radius of the second particle
o (3) Use 20 grid points per particle
o (4) Double the liquid and gas phase fraction
o (5) Make the simulation run twice as long without producing
more data
o (6) Visualize both particle temperatures in one plot
A – Modify a existing case

(1) Track a second paricle with T0 = 500 K and Teviro = 800K

• Edit the input file (number_particles)


• Add a second line to all files the „0/“ folder
• Set the temperature of the second particle

(2) Double the radius


• Edit the „0/radius.json“ file

(3) Use 20 grid points per particle

• Edit the input file (nGridPoints)


• Edit all files the the „0/“ folder according to your new number of grid
points
(4) Double the liquid and gas phase fraction

• Edit „gasPhaseFraction.json“/“liquidPhaseFraction.json“ in your „0/“


folder
A – Modify a existing case

(5) Make the simulation run twice as long without producing more data

• Edit the input file (control section)


• Adjust „control run“ and „outputTimeStep“

(6) Visulize both particle temperatures in one plot


• Understand and edit all post processing routines in the „octave/“
folder
B – Extend a existing case

Where to find:
• Verification case:
„examples/verificationCases/heatConductionTransientBC“

• Extend by adding a reaction similar to


„examples/verificationCases/nonCatalyticHeterogeneousReaction “

What to do:
• Run the existing verification case
• Extend it by:
o (1) Add a new species equation
o (2) Add a new reaction that consumes the species, and which is
temperature depended (but does not release heat)
o (3) Ramp up the temperature by using the „JSON“ coupling option
o (4) Visualize the temperature and concentration field in a single plot
B – Extend a existing case

(1) Add a new species equation

• Edit the input file (model section, all relevant models parameters)
• Add a files the „0/“ folder which is named after you species and
define the initial conditions (concentration)

(2) Add a new reaction that consumes the species, and which is temperature
depended (but does not release heat)
• Edit the input file (add single reaction chemistry model)
• Add single reaction file in the „settings/“ folder according to the
requirements (“isIsoThermal”, “Arrhenius_A”,”names”)

(3) Ramp up the temperature by using the „JSON“ coupling option

• Edit the input file (add coupling model json)


• Add coupling model json file in “settings/”- folder (see existing
settings folder for template)
B – Extend a existing case

(4) Visualize the temperature and concentration field in a single plot


• Understand and edit all post processing routines in the „octave/“
folder
Impressum & Disclaimer

©2015 by Stefan Radl, and other members of the


„Simulation Science“ Group at the Institute of Process
and Particle Engineering, Graz University of Technology.
All rights reserved. No part of the material protected by this
copyright notice may be reproduced or utilized in any form or
by any means, electronically or mechanically, including
photocopying, recording or by any information storage and
retrieval system without written permission from the author.

LIGGGHTS® is a registered trade mark of DCS Computing


GmbH, the producer of the LIGGGHTS® software. CFDEM®
is a registered trade mark of DCS Computing GmbH, the
producer of the CFDEM®coupling software. This offering is not
approved or endorsed by DCS Computing GmbH, the
producer of the LIGGGHTS® and CFDEM® coupling software
and owner of the LIGGGHTS and CFDEM® trade marks.

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