Stretching, breaking, and dissolution of polymeric nanofibres by computer experiments
Abstract
Bundles of polymeric materials are ubiquitous and play essential roles in biological systems, and often display remarkable mechanical properties. With the never-ending experimental advances in control and manipulation of molecular properties on the nanometric level follows an increasing demand for a theoretical description that is valid at this scale. This regime of nano-scale bundles of small numbers of molecules has not been investigated much theoretically; here chain–chain interactions, surface effects, entropy, nonlinearities, and thermal fluctuations all play important roles.
In my thesis, I present a broad exploration by molecular-dynamics simulations of single chains and bundles under external loading. Stretching and rearrangements of chains are investigated, as well as their breaking and dissolution.
Has parts
Paper 1: Bering, Eivind; de Wijn, Astrid S.. Stretching and breaking of PEO nanofibres. A classical force field and ab initio simulation study. Soft Matter 2020 ;Volum 16.(11) s. 2736-2752 https://doi.org/10.1039/D0SM00089B Reproduced with permission from the Royal Society of Chemistry.Paper 2: Bering, Eivind; Kjelstrup, Signe; Bedeaux, Dick; Rubi, Miguel; de Wijn, Astrid S.. Entropy production beyond the thermodynamic limit from single-molecule stretching simulations. Journal of Physical Chemistry B 2020 ;Volum 124. s.8909-8917 https://doi.org/10.1021/acs.jpcb.0c05963 This is an open access article published under a Creative Commons Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/).
Paper 3: Bering, Eivind; Bedeaux, Dick; Kjelstrup, Signe; de Wijn, Astrid S.; Latella, Ivan; Rubi, Miguel. A Legendre–Fenchel Transform for Molecular Stretching Energies. Nanomaterials 2020 ;Volum 10.(12) https://doi.org/10.3390/nano10122355 This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Paper 4: E. Bering, J. Ø. Torstensen, A. Lervik, and A. S. de Wijn A computational study of cellulose dissolution under agitation in water and a water/NaOH/urea mixture.