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Self-assembly forces in crystals

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May 17, 2017 Share This!

  • As particles move around in solution, ions drive them to approach each other. The same ion-induced forces adjust the particles so their faces are arranged as an ideal crystal. Then solvent leaves the gap between the particles, and a defect-free crystal is formed.

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RICHLAND, Wash. – Rocks, shells, bones — they're all made of crystals that grow from smaller crystals that attach to each other. A better understanding of how small crystals join themselves together might improve energy storage and other applications that rely on crystallization.

Two researchers at the Department of Energy's Pacific Northwest National Laboratory used a computer model to study self-assembly in a titanium oxide mineral called anatase. Maria Sushko and Kevin Rosso designed a model that re-created the conditions in which the smaller crystals grow. Then they measured the attraction and repulsion between simulated nanocrystals to dig out the forces responsible for crystal self-assembly, publishing in the journal Nanoscale.

Based on their simulations, the researchers described how the anatase nanocrystals self-assemble: As two nanocrystals float near each other, ions within the liquid environment drive them towards each other. At the same time, water between them prevents them from immediately slamming into each other. Wavering there between attraction and repulsion, the nanocrystals make slight adjustments in their positions. When almost or perfectly aligned, and after attractive forces win out and allow the crystals to touch, chemical forces take over and the nanocrystals fuse together.

Read more in this research highlight.

Tags: Energy, Fundamental Science, Computational Science, Chemistry, Nanoscience, Software, Materials

Interdisciplinary teams at Pacific Northwest National Laboratory address many of America's most pressing issues in energy, the environment and national security through advances in basic and applied science. Founded in 1965, PNNL employs 4,400 staff and has an annual budget of nearly $1 billion. It is managed by Battelle for the U.S. Department of Energy's Office of Science. As the single largest supporter of basic research in the physical sciences in the United States, the Office of Science is working to address some of the most pressing challenges of our time. For more information on PNNL, visit the PNNL News Center, or follow PNNL on Facebook, Google+, Instagram, LinkedIn and Twitter.

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