Simple building blocks that self-assemble into ordered structures with controlled sizes are essential for nanomaterials applications, but what are the general design principles for molecules that undergo self-terminating self-assembly? The question is addressed in a recent paper in Physical Review Letters by Yasheng Yang, graduate student in Physics, working together with Profs. Meyer and Hagan, The paper considers molecules that self assemble to form filamentous bundles, and shows that chirality, or asymmetry with respect to a molecule’s mirror image, can result in stable self-limited structures. Using modern computational techniques, the authors demonstrate that chirality frustrates long range order and thereby terminates assembly upon formation of regular self-limited bundles. With strong interactions, however, the frustration is relieved by defects, which give rise to branched networks or irregular bundles.
Figure: (a) Snapshots of regular chiral bundles. Free energy calculations and dynamics demonstrate that the optimal diameter decreases with increasing chirality. (b) Branched bundles form with strong interactions
