Publication: Calculation of the friction, diffusion and sedimentation coefficients of nanoplatelets of arbitrary shape
Authors
Hernández Cifre, José G. ; Rodríguez Schmidt, Ricardo ; Almagro Gómez, Carmen M. ; García de la Torre, José
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Publisher
Elsevier
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DOI
https://doi.org/10.1016/j.polymer.2022.125467
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info:eu-repo/semantics/article
Description
© 2022 Elsevier Ltd. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Polymer. To access the final edited and published work see https://doi.org/10.1016/j.polymer.2022.125467
Abstract
We have developed a computational scheme for the calculation of the hydrodynamic properties of nanoplatelets
– or flat sheets – of arbitrary shape based on the bead-modeling methodology. The procedure has been
implemented in computer codes that interface with the public-domain HYDRO++ program. When the friction
coefficient calculated for the model is normalized to the value of an infinitely thin disk having the same
surface area, its dependence on thickness normalized to a characteristic length of the platelet surface is very
weak and depends just on the shape of the particle and not on its size. This allows for a simplified, general
treatment of the dependence on thickness. In addition to examples with various peculiar shapes, we have
calculated the friction coefficient of elliptical particles as well as some regular polygons. The results are
presented in the form of simple equations relating the friction coefficient to the particle dimensions. The
results for the friction coefficient are applied to the formulation of the experimentally measurable diffusion
and sedimentation coefficients. The diffusion coefficient has a very weak dependence on thickness so that it can
be employed to analyze the geometry of the surface even if the thickness is not precisely determined. However,
the sedimentation coefficient depends appreciably on thickness and can be used for its precise determination. A
joint analysis of diffusion and sedimentation can provide a complete determination of the nanoplatelet shape,
dimensions and mass.
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Citation
Polymer, 2022, Vol. 262 : 125467
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