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Figure:  3D printed ellipsoidal model of 2-dimethylsulfuranylidene-1,3-indanedione. Inset: 2D depiction of the molecule.

Advancing research tools through student creativity and innovation

The motivation Graduate student Matthew Brown lives and breathes chemistry. His career goal is to become a crystallographer, and his imagination is sparked by this interest. Given his passion for chemical structures, it is not surprising that he spends a lot of time mentally visualizing molecules in 3D; this has led to his recent idea about applying 3D printing to generating physical models of molecular structures.  These so-called ellipsoidal structures are useful tools for researchers and trainees because they represent the electron density around each atom in a molecule, and this is an excellent way of showing the actual space occupied by a molecule. The beauty of Brown’s approach is that such 3D visual representations are a more effective way to depict a molecule’s 3D shape as compared to a 2D rendering on the computer screen.

The discovery – Working with a Simon Fraser University team that included Teaching Professor Dr. Nabyl Merbouh, Brown was able to bring his idea to fruition. The work laid out the first-ever general method for how to print ellipsoidal structures from 3D printers.  The ability to make such models is invaluable in teaching and research because it allows scientists to create, with ease, 3D representations of any molecule, thereby providing critical tools for understanding how molecular shape and structure can affect chemical properties.   

Its significance – The preliminary work and printed structure related to this article won the Cambridge Structural Database (CSD) 3D print contest organized by the CSD molecular structure repository, located at the Cambridge Crystallographic Data Centre (CCDC) in the UK. Additionally, the relevancy of the work that Brown initiated is evidenced by the announcement that, starting in 2018, the data to print ellipsoidal structures will be available in the CCDC, allowing broad access to numerous structures ready for 3D printing.

Read the paper“Three-dimensional printing of ellipsoidal structures using Mercury” by Matthew L. Brown, Ken Van Wieren, Hamel N. Tailor, David Hartling, Anthony Jean and Nabyl Merbouh. CrystEngComm 9th December 2017. DOI: 10.1039/c7ce01901g.

Of further interest – The 2017 Cambridge 3D Print contest winners and Professor Merbouh's 2017 SFU Excellence in Teaching Award

Website article compiled by Jacqueline Watson with Theresa Kitos