(256f) Investigating the Self-Assembly and Structure of Nanoparticles Containing Curved Carbons | AIChE

(256f) Investigating the Self-Assembly and Structure of Nanoparticles Containing Curved Carbons


Bowal, K. - Presenter, University of Cambridge
Pascazio, L., University of Cambridge
Martin, J. W., University of Cambridge
Kraft, M., Uiv of Cambridge

line-height:normal">Investigating the self-assembly and structure of nanoparticles containing
curved carbons


line-height:normal">Kimberly Bowal1, Jacob W. Martin1,2, Laura
Pascazio1, Markus Kraft1,2,3


line-height:normal">1Department of
Chemical Engineering and Biotechnology, University of Cambridge, UK

line-height:normal">2Cambridge Centre
for Advanced Research and Education in Singapore (CARES), Singapore

line-height:normal">3School of Chemical
and Biomedical Engineering, Nanyang Technological University, Singapore


justify;line-height:normal">Curved carbon materials arise from the inclusion of non-hexagonal
rings within a hexagonal lattice and exhibit unique steric and electronic
properties.  These fullerene-like molecules are candidates for many
applications including gas storage, batteries, imaging probes, and targeted
nanomedicine.  Development of these technologies requires an understanding of
the self-assembly and dynamic nanostructure of particles containing curved
carbons, which has not yet been well explored.


justify;line-height:normal">This work uses advanced molecular dynamics simulations to explore
the nucleation behaviour and properties of nanoparticles containing curved
carbons.  Intermolecular interactions were described using the recently
developed curPAHIP potential[1] which is able to capture the
enhanced interactions of curved aromatics.  Large timescales and
temperature ranges were sampled to provide insight into the dynamic behaviour
of curved aromatics in homogeneous systems as well as those containing planar
molecules and ions.  It was seen that heterogeneity has a significant effect on
particle nucleation, with electrostatic interactions between polar components
dominating.  The size and ratio of constituent fullerene-like molecules
have significant effects on the internal structure and surface properties of nanoparticles. 
These results provide information on the self-assembly of curved carbons, as
well as insight into the energetic and structural properties of the resulting
nanoparticles, useful for an accurate understanding of the dynamic nature of
these systems.



justify;line-height:normal"> " times new roman>[1] 10.0pt;font-family:" times new roman> K Bowal, JW Martin, AJ
Misquitta, M Kraft (2019), Combustion Science and Technology, doi: 10.1080/00102202.2019.1565496