Examining the self-assembly of patchy alkane-grafted silica nanoparticles using molecular simulation

Nicholas C. Craven, Justin B. Gilmer, Caroline J. Spindel, Andrew Z. Summers, Christopher R. Iacovella, Clare McCabe

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


In this work, molecular dynamics simulations are used to examine the self-assembly of anisotropically coated "patchy"nanoparticles. Specifically, we use a coarse-grained model to examine silica nanoparticles coated with alkane chains, where the poles of the grafted nanoparticle are bare, resulting in strongly attractive patches. Through a systematic screening process, the patchy nanoparticles are found to form dispersed, string-like, and aggregated phases, dependent on the combination of alkane chain length, coating chain density, and the fractional coated surface area. Correlation analysis is used to identify the ability of various particle descriptors to predict bulk phase behavior from more computationally efficient single grafted nanoparticle simulations and demonstrates that the solvent-accessible surface area of the nanoparticle core is a key predictor of bulk phase behavior. The results of this work enhance our knowledge of the phase space of patchy nanoparticles and provide a powerful approach for future screening of these materials.

Original languageEnglish
Article number034903
JournalThe Journal of Chemical Physics
Issue number3
Early online date19 Jan 2021
Publication statusPublished - 21 Jan 2021

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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