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Ankit Mittal

Undergraduate Senior at IIT Bombay (5 year programme, Btech-MTech in Chemical Engineering)

Mentor: Krishnan Chittur

My GSOC 2010 proposal is relating to the ASCEND component, FPROPS.

Subversion Branch ankit


1. Add new components to FPROPS library.

2. Add support for Maxwell-criterion to enable calculations at saturation curve

Detailed Plan

Ankit: some thoughts on a more detailed breakdown... Jpye 00:35, 27 May 2010 (UTC)

1. Determine a use case for testing purposes, eg an ammonia synthesis reactor flowsheet, or Krishnan's flowsheet example?

2.Create test cases for all new components added.

3.Saturation curve work... look at my numerical experiments (sat.c, I think?) and read up on possible methods to solve this

4.Automated addition of components to FPROPS. (Added by Ankit on 6th June,2010.)

5.Get IPOPT Installed and write some optimization models from (Edgar and Himmelblau)

Work Done

(6th June,2010)

  • Added 15 components to FrPROPS library. (With Shrikanth)
  • Test data for isopentane was taken from NIST Webbook, was showing error more than permissible levels (>1%). Test was complete by changing the acceptable tolerances.[Discuss this with Prof.Krishnan Tomorrow]
  • Started working on a python script for automated addition of components. [working code(maybe half) is there in shrikanth's branch]
  • Ascend now working on Ubuntu 10.04.

(9th June, 2010)

  • Automated addition file is uploaded in ankit branch, readme will follow by evening.
  • Three IPOPT examples from Edgar and Himelblau uploaded, one not solving. One giving better solution than the book and the third giving worse solution than the book.

To do

  • Implement Peng Robinson Equation of State for FPROPS
    • Generate PV(using PREOS) data with variable delta-V so that increment in P is not very high.
    • Store PV data in dynamic memory
    • Three approaches to find Psat and equilibrium volumes
    • 1.Find an analytical expression for area between constant P and the peng robinson PV data and use maxwell equal area rule.
    • 2. Do the above numerically.
    • 3. Approach used on Pg46 of Reid and Polling (4th edition)
      • Guess P
      • Solve for cubic Z
      • find fugacity for Zl and Zv at guessed P
      • if fl==fv the P = Psat
      • else Pnew = P*fl/fv

  • Perfecting the python script for easy adding of data structures to ASCEND
    • Merge the two python scripts for creating the data and adding the test data.
    • Create documentation for the python file
    • Get the script tested by other ASCEND users.
    • CHange it if required according to the feedback.