Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session W05: Hybrid and Multicomponent Polymer Materials Containing Nanoparticles I
3:00 PM–6:00 PM,
Thursday, March 9, 2023
Room: Room 128
Sponsoring
Unit:
DPOLY
Chair: Robert Hickey, The Pennsylvania State University; Russell Composto, University of Pennsylvania
Abstract: W05.00002 : Applying macromolecular crowding models to simulations of cellulose nanocrystals assembly
3:12 PM–3:24 PM
Author not Attending
Presenter:
Jiaxin Hou
(the University of Manchester)
Authors:
Jiaxin Hou
(the University of Manchester)
William Sampson
(the University of Manchester)
Ahu G Dumanli
(the University of Manchester)
Through our modeling work, we investigate the implication of macromolecular crowding in a periodic system that contains symmetric ellipsoidal particles. Our current results indicate two key stages in ellipsoidal particle assembly; in the first stage, dissociated particles assemble into small pre-clusters. This is followed by, the aggregation of the pre-clusters into larger bundles that indicate the spontaneous formation of a unidirectional twist. Our statistical analysis confirms that the CF theory can be extended to low-aspect ratio particle systems. Furthermore, our modeling demonstrates that systems with the same CF are likely to yield similar structures. Further studies on high CF media show that initial small clusters form at an early stage and induce a twist in these structures that non-selectively form a chiral structure, due to lack of center of chirality in pure ellipsoidal geometry.
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