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Self-assembly of curved aromatic molecules in nanoparticles

Authors: Kimberly Bowal; Jacob W. Martin; Markus Kraft;

Self-assembly of curved aromatic molecules in nanoparticles

Abstract

The self-assembly and structure of nanoparticles containing curved polycyclic aromatic hydrocarbon molecules (cPAHs) are investigated using molecular modelling. These polar fullerene-like molecules are receiving increased attention recently due to the steric and electronic properties caused by the inclusion of five-membered ring(s) within their hexagonal lattice. In this work, the curPAHIP potential is extended to describe the interactions between large cPAHs. It is then used within molecular dynamics simulations to produce nanoparticles containing cPAHs. Structural and energetic metrics, including diameter, density, intermolecular spacing, coordination number, alignment angle, radial distance, and energy value, are used to analyse systems containing cPAHs of different sizes and ratios, and containing flat PAHs or ions. Homogeneous cPAH particles are more tightly packed than their flat PAH counterparts, with large cPAHs displaying stacked columnar configurations absent in nanoparticles containing small cPAHs. Mixing cPAHs of different sizes disrupts the ordered mesophase and forms a core-shell structure in which the larger molecules make up the core and the smaller molecules comprise the shell, although this partitioning is less distinct compared to flat PAHs. In addition, the presence of flat PAHs and ions within cPAH nanoparticles promotes distinct arrangements dominated by weak dispersive interactions and strong electrostatic interactions, respectively.

Country
United Kingdom
Related Organizations
Keywords

3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences, Bioengineering

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
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9
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