Stretching, breaking, and dissolution of polymeric nanofibres by computer experiments
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- Institutt for fysikk 
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 partsPaper 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.