3D Printing Molecular Models for the Scientists That Discovered Them

First, a quick life update: for the past two weeks, I’ve been working as an intern for the Chemical and Biophysical Instrumentation Center at Yale. This summer, I’m mostly doing work on software projects, with the primary goal of furthering the open-source NMR initiative OpenVnmrJ.

As a side project, I’ve also been working with their newly acquired 3D printer to create molecular models. It’s a rather good idea in theory: if you could just print real, physical models of complex molecular geometries, it would be a massive step up from a computer screen in terms of visualization.

But as it turns out, 3D printing even the simplest molecules isn’t nearly as easy as slicing the G-code and hitting “print,” and so the center has run into a lot of problems along the way. I was lucky enough to help out with fixing these issues over the summer. For anyone who wants to do the same, I’ll be documenting some common problems and solutions soon.

Dr. Patrick Holland holding… a molecule that I forgot the name of. Oops.

Once we got it working though, we were able to do some pretty awesome stuff. First, I came up with a simple way to edit the mesh generated by Mercury to allow for rotating bonds! This is apparently a pretty important feature that a lot of the (surprisingly large) molecular model 3D printing community has been requesting from the CCDC for quite some time now, and so we’ll likely be publishing our result!

Another great thing we’ve been able to do is actually gift personalized 3D printed molecular models to their discoverersYale chemists, crystallographers, and physicists. It’s been an awesome past few daysgiving sciency gifts to some of the most accomplished people in their respective fields, and I’ve made a lot of new friends along the way.

Dr. Brandon Mercado, the CBIC’s x-ray crystallographer with his fullerene molecule

I can only imagine how surreal it must feel, to study a molecule for months, or even yearsits structure, forces, fields, effects, potential uses, etc.—to then see and feel a tangible model of the thing in your hands. It’s really humbling to have been a part of bringing that to them.

I wanted to show how scientists look when they get to hold their own molecules in model form. I think they’re all adorably happy, and I hope it humanizes them while at the same time reminding us of how much scientists do for the furthering of human knowledge. There’s generally a lot of hype and media attention towards obsessing over science, but not a lot of appreciation for scientists, save for a few big names. I’m hoping this adds to that appreciation.

Cheers to scientists!

Other 3D Printing News


For those interested in all the other stuff I’ve made over this summer, here’s a quick snapshot. I’m sure it won’t disappoint.

One of the first tasks I was given was to repair a set of broken hooks that were once used to close the IR spectrometers. Because of a poor design, both the machines’ hooks had snapped up at the top. See for yourself:

Notice the superglued bit at the top; I put it back together briefly to measure it.

This was clearly a job for 3D printing: A relatively simple and small geometry which we had a physical model for. I took the calipers to the hook and whipped up a simple solution in Solidworks. Here’s what the final model looked like in action:

I added some extra mass to the side where space allowed to ensure that my printed hooks wouldn’t snap like the old ones. There’s also a nub for holding the horizontal metal bar in place, which adds a locking mechanism and a satisfying “click” when you press it in (which has the added benefit of making sure people don’t continue to try and push it after it’s already lockedi.e. how it probably broke in the first place).

Next up, I printed a model of something called a Geneva drive, which translates continuous rotational motion into discrete rotational motion. It’s what they used in old film projectors to move from frame to frame without choppiness. It’s hard to describe how it works in words, so just check it out yourself:

https://gfycat.com/BlaringValidIndri

That famous clacking sound you hear when old-timey films play is actually the sound of the Geneva drive mechanism rotating quickly. Who would’ve thought?

Anyways, this post would quickly reach an unreasonable length if I went over all the neat stuff we printed this summer. To get a sense of it all, here’s a final shot of just some of the things we made:

Yes, that’s a fidget spinner. I regret nothing.

By far, the majority of these objects were either molecular models, different prototypes for the rotating joint, or combinations of the two. I’ll be sure to post on this once our findings are released more officially.

Also, I ordered my own 3D printer to use at home (I think I’m addicted), and I’ll keep you updated on any significant projects I finish involving 3D printing.

And that’s all for now!