Predicting the Disorder–Order Transition of Solvent-Free Nanoparticle–Organic Hybrid Materials

Hsiu-Yu Yu, Donald L. Koch

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


The transition from a disordered to a face-centered-cubic phase in solvent-free oligomer-tethered nanoparticles is predicted using a density-functional theory for model hard spheres with tethered bead-spring oligomers. The transition occurs without a difference of volume fraction for the two phases, and the phase boundary is influenced by the loss of oligomer configurational entropy relative to an ideal random system in one phase compared with the other. When the particles are localized in the ordered phase, the cooperation of the oligomers in filling the space is hindered. Therefore, shorter oligomers feel a stronger entropic penalty in the ordered solid and favor the disordered phase. Strikingly, we found that the solvent-free system has a later transition than hard spheres for all investigated ratios of oligomer radius of gyration to particle radius. © 2013 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)8197-8202
Number of pages6
Issue number26
StatePublished - Jun 20 2013
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUS-C1-018-02
Acknowledgements: This work was supported by Grant KUS-C1-018-02, given by King Abdullah University of Science and Technology (KAUST).
This publication acknowledges KAUST support, but has no KAUST affiliated authors.


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