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Updated: Feb 7, 2026

Synthesis of Core-shell Lanthanide-doped Upconversion Nanocrystals for Cellular Applications
Published on: November 10, 2017
Potential of mean force for two nanocrystals: Core geometry and size, hydrocarbon unsaturation, and universality with
Curt Waltmann1, Nathan Horst1, Alex Travesset2
1Department of Materials Science and Engineering and Ames Lab, Ames, Iowa 50011, USA.
Abstract:
We present a detailed analysis of the interaction between two nanocrystals capped with ligands consisting of hydrocarbon chains by united atom molecular dynamics simulations. We analyze large cores (up to 10 nm in diameter) and ligands with unsaturated carbon bonds (oleic acid) and we investigate the accuracy of the computed potential of mean force by comparing different force fields. We also analyze the vortices that determine the bonding, including the case of asymmetric nanocrystals, and discuss effects related to the intrinsic anisotropy of the core. Overall our results are in agreement with the predictions of the recently proposed orbifold topological model.
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