 In medicine, the quest for novel materials persists to ensure substancesentering the human body are biopassive, less toxic, and possess improved propertiescompared to their predecessors. Poly(2-ethyl-2-oxazoline) (PEOXA), whether in linear orring form, emerges as a promising alternative, outperforming its precursor, polyethylenglycol(PEG), in common PEG applications. This study aims to uncover the mechanical propertiesof PEOXA through a multiscale approach. To this end, atomistic simulations investigatesingle PEOXA chains (linear and ring) in water, revealing a helix-like structure due tohydrogen bond bridges along the polymer chain. Using these results, a computationallyefficient coarse-grained (CG) model for a single PEOXA chain in water is developed. TheCG model is then employed to create PEOXA polymer brushes with varying graftingdensities (.), allowing the study of nanotribological properties, such as the coefficient offriction. Ring brushes exhibit a lower coefficient of friction, showing relative indifference tografting density increases within certain limits when sheared against a explicit CG wall. Incontrast, linear brush coefficients appear to rise at lower grafting densities, although an opposite trend is observed when shearingagainst a symmetric linear brush.
for LaTeX users @article{AAGalata2024-57,
author = {A. A. Galata and M. Kr\"oger},
title = {Topological biopassive brushes. From linear to cyclic, from atomistic to coarse-grained poly(2-ethyl-2-oxazoline)},
journal = {Macromolecules},
volume = {57},
pages = {5313-5329},
year = {2024},
doi = {10.1021/acs.macromol.4c00174}
}
\bibitem{AAGalata2024-57} A.A. Galata, M. Kr\"oger,
Topological biopassive brushes. From linear to cyclic, from atomistic to coarse-grained poly(2-ethyl-2-oxazoline),
Macromolecules {\bf 57} (2024) 5313-5329.AAGalata2024-57
A.A. Galata, M. Kr\"oger
Topological biopassive brushes. From linear to cyclic, from atomistic to coarse-grained poly(2-ethyl-2-oxazoline)
Macromolecules,57,2024,5313-5329 |
mk@mat.ethz.ch
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