Scientifically accurate visualization of the electron density in a molecule of hydroflouric acid.

Electron Density Visualization

In 2016, I worked with a team of developers, designers, and educators on an interactive digital chemistry textbook funded by a prominent Silicon Valley company. Although the project unfortunately lost funding before completion, we nevertheless developed a number of innovative tools for teaching science in never-before-seen ways. For example, following an idea of Theo Gray (author of The Elements and many other popular science books and apps), I created a method for viewing the density of electrons in various molecules. The idea was to give students the chance to see and interact with 'the real thing' in a way not previously possible. This work relied heavily on my background in math and physics.

Roles: Software Development (iOS, Mathematica), Scientific consultant, visual design

An electron visualization integrated into a page of the app.

Part of what made this work exciting was that it was not limited to showing static images: users could interactively adjust the positions of atomic nuclei and observe changes in the shape of the 'electron cloud' in real-time. An example is shown in the video below, where two helium atoms are brought close together. One can vividly see the repulsion between the electrons, helping to explain who two helium atoms do not bond to form a molecule.

The visualizations relied on complex calculations using an academic software framework (the GAMESS program). Rendering the resulting formulas in real-time on an iPad screen required me to write code directly for the GPU using the low-level Metal framework.

A small snippet of the mathematical expression evaluated pixel by pixel to obtain an electron cloud visualization.

While the iOS app itself was never finished, the work I did on visualization electron densities was featured in the popular book Reactions, by Theo Gray.

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