h1

Open Source Symbolic Math Software for Teaching Physical Chemistry

September 17, 2009

If you teach physical chemistry, you’ve probably browsed the nice collection of symbolic math documents Theresa Zielinsky maintains at http://bluehawk.monmouth.edu/~tzielins/mathcad/. I like the approach and design philosophy but I haven’t used them in my course for a few reasons:

  • Mathcad, Mathematica, and Maple are too pricey for most of my students. (And for me).
  • I don’t want to be locked into using (and developing) materials for a proprietary symbolic math package. I prefer open source software for practical reasons: it keeps costs for students down and makes the materials I develop accessible to everyone. And it’s important to walk the walk, when we talk to students about reproducibility and full disclosure of procedures in science. See this editorial(pdf) from Notices of the American Mathematical Society (linked here).
  • The documents in the collection are written by different authors, so the style and level of presentation isn’t consistent.
  • Most of the documents are essentially isolated case studies and enrichment activities. They don’t refer or relate to each other.

Before I commit to using a set of symbolic math documents in my physical chemistry courses, I’d like to see the following:

  • Comprehensive coverage. Each document should be brief, and fine-grained- roughly one for each lecture, so they can provide complete coverage of the course material.
  • Continuity. I’d like a set of documents that build on each other. They should introduce numerical techniques and new features of the software as needed, referring to previous documents for review. They should be keyed to the textbook.
  • Powerful but easy-to-use open source software. I want an easy way to do interval arithmetic so that I can have students do some error and sensitivity analysis, without a lot of effort. I need basic statistical, linear algebra, and symbolic math capability. It should be easy to make good-looking 2D, 3D, and contour plots. I don’t want to spend much time teaching syntax. Students should be able to concentrate on concepts and problem-solving rather than debugging.

    There are quite a few free, open source symbolic math packages out there. I spent some time learning Octave, SciLab, and straight Maxima, but about a year ago I finally settled on René Grothmann’s
    excellent Euler Math Toolbox. Euler is very similar to Matlab in flavor; it uses Maxima and Yacas as backends for doing the symbolic math. You can read about its many features here. It meets my requirements, though I think the learning curve is a little steeper for students than I’d like. I’ll post a complete review of it sometime.

I’ve written a set of Euler notebooks keyed to Peter Atkin’s Physical Chemistry. I’ll post my initial drafts here as my students finish them up.

Advertisements

2 comments

  1. Dear Sir,
    I am trying to setup a few modules for teaching quantum chemistry using Maxima. I have discovered your entry and wonder if you could share one of your Euler notebooks just to get an idea of your approach.

    Sincerely,

    Rafael


  2. hi. I have also listed a list of good software here:
    http://math4allages.wordpress.com/2009/12/02/free-mathematics-software/

    and tutorials here:

    http://math4allages.wordpress.com/view-posts-by-topics/

    You may want to check it out.



Leave a Reply

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out / Change )

Twitter picture

You are commenting using your Twitter account. Log Out / Change )

Facebook photo

You are commenting using your Facebook account. Log Out / Change )

Google+ photo

You are commenting using your Google+ account. Log Out / Change )

Connecting to %s

%d bloggers like this: