Categories
STEM Education Poetry

Molecular Modeling

“Calculations’ iterations
Cycle towards convergence.
Geometric, spectrometric
Data find emergence.
Supplement experiment:
These calcs will henceforth service,
Illustrate.  Once-obfuscating
Concepts thus gain purchase.” 

The 18 November 19 Twitter poem had the hashtag of “#ComputationalChemLabIntro”; it attempted to summarize the main ideas of computational chemistry for a student audience. I’m most used to doing this in a pre-lab lecture: a brief explanation in a lab setting before students try out a technique on their own. (Such lectures are necessarily quite prosaic, so this was an interesting change.)     

“Calculations’ iterations /
Cycle towards convergence.”
One typical computational chemistry calculation involves optimizing a molecule’s geometry: finding the three-dimensional arrangement of the atomic structure that will lead to the lowest molecular energy possible.  Such an undertaking tends to be complex and lengthy.  Chemistry calculations undergo an iterative (cyclical) process until convergence is reached: until the outputs of consecutive cycles agree to a reasonable extent.       

“Geometric, spectrometric /
Data find emergence.”
Once a calculation is complete, the results can be used to explore the molecule’s optimized geometry (what are the bond lengths and angles in this now-minimum-energy molecule?) and to model its spectroscopic behavior (how does this molecule behave in the presence of different energies of light?).  Thus, the “data find emergence,” and a chemist can use these data to better understand a molecule or reaction of interest.  

“Supplement experiment: /
These calcs will henceforth service, / Illustrate…”
Computational chemistry work completed in lab can supplement findings from previous experiments, illustrating and visualizing molecular-level behaviors responsible for macroscopic observations.   

“…Once-obfuscating /
Concepts thus gain purchase.”
Moreover, being able to observe molecular geometries or spectroscopic properties often can clarify a previously-confusing (“once-obfuscating”) concept from lecture.  

This was an attempt at a Gilbert and Sullivan-esque rhyme scheme for a Twitter poem.  The title here, “Molecular Modeling,” is both a common phrase for computational chemistry work and an allusion to their famous song “I Am the Very Model of a Modern Major-General.” This musical number has seen far more famous and skillful chemistry-related uses, but I enjoyed striving for the many internal rhymes in this particular poem.