1 / 10

Explorations in Computational Science: STELLA Chemistry

Join Robert R. Gotwals, Jr. ("Bob2") from Shodor Education Foundation for a workshop on Computational Science in Chemistry. Explore sample curricula and case studies using STELLA, covering topics such as simple kinetics and Lotka damped/undamped oscillating reactions. Learn how to model with lab-integrated data and discover the benefits of computing in chemistry.

enilsson
Download Presentation

Explorations in Computational Science: STELLA Chemistry

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Explorations in Computational Science: STELLA Chemistry Presenter: Robert R. Gotwals, Jr. (“Bob2”) Shodor Education Foundation, Inc.

  2. Workshop Logistics • Computational Science in chemistry • Sample Curricula • Case Studies using STELLA • Simple kinetics • Lotka damped/undamped oscillating reactions • Model with lab-integrated data

  3. Why Computing in Chemistry? The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. P.A.M. Dirac 1929

  4. Sample Curricula • Structure of Matter • Atomic theory and structure • Chemical bonding • Nuclear chemistry • States of Matter • Gases, liquids, solids, solutions • Reactions • Reaction types • Stoichiometry • Equilibrium and kinetics • Thermodynamics • Descriptive Chemistry • Organic chemistry

  5. Pedagogical Question Computational (chemistry education) or (Computational chemistry) education

  6. ODEs to STELLA • Sample set of equations: • dA/dt = aA-bB • dB/dt = bB - cC • dC/dt = cC - eC

  7. Case Study #1: Simple Kinetics • for the reaction: • A --k1--> B --k2--> C • with A[0] =3.6 moles • k1 = 0.8/minute • k2=0.6/minute • determine the concentrations of A, B, and C over a period of 10 minutes • STELLA tools • Stock, flow, converter, connector • Numerical display, graphing tool, and table tool

  8. Case Study #2: Lotka Damped/Undamped Oscillations • Application: oscillations in chemistry • Algorithm: Lotka differential equations • Architecture: STELLA • Parameters: • [A]=1.0 • [X]0 =0.15 moles • [Y]0 =0.01 moles • [Q]0 =0.0 moles • k1=0.3 • k2=0.6 • k3=0.4

  9. Case Study #2: Oscillating Version

  10. Integrating Data • Goal: build a STELLA model that integrates and extrapolates • Application: calibrating a “calorimeter” • Data: provided on handout • Determine the “cooling factor” of the styrofoam calorimeter

More Related