Thermal hysteresis and seeding of twisted fibers formed by achiral discotic particles

DASTAN, Alireza, FRITH, William J. and CLEAVER, Doug (2017). Thermal hysteresis and seeding of twisted fibers formed by achiral discotic particles. The Journal of Physical Chemistry B, 121 (42), 9920-9928.

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Link to published version:: 10.1021/acs.jpcb.7b05316


In this paper, molecular dynamics simulations of simple disc-shaped particles are used to investigate the free self-assembly of defect-free fibers. Depending on the choice of particle shape and interaction strength, the formed fibers are reproducibly either straight or, for reasons of packing efficiency, spontaneously chiral. As they grow radially, increasing stresses cause chiral fibers to untwist either continuously or via morphological rearrangement. It is also found that, due to the kinetics of fiber initiation, the isotropic solution has to be significantly supercooled before aggregation takes place. As a result, the thermal hysteresis of one formed fiber extends to 13.9% of the formation temperature. In the presence of a three-thread seed cluster of 15 particles, however, monotonic fiber growth is observed 9.3% above the normal formation temperature. Thus, as in many experimental systems, it is the kinetic pathway, rather than the thermodynamic stability of the final assembly, that dominates the observed behavior.

Item Type: Article
Additional Information: ** From Crossref via Jisc Publications Router.
Uncontrolled Keywords: Physical and Theoretical Chemistry, Materials Chemistry, Surfaces, Coatings and Films
Research Institute, Centre or Group: Materials and Engineering Research Institute > Polymers Nanocomposites and Modelling Research Centre > Materials and Fluid Flow Modelling Group
Identification Number: 10.1021/acs.jpcb.7b05316
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SWORD Depositor: Hilary Ridgway
Depositing User: Hilary Ridgway
Date Deposited: 20 Oct 2017 10:24
Last Modified: 27 Jan 2018 12:10

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