Mapping scheme as key element in coarse-graining of methacrylate-based polymers

verfasst von

Nils M. Denda, Peter Behrens, Andreas M. Schneider

Abstract

Atomistic molecular modelling of polymeric hybrid materials becomes more relevant with continually increasing computing power. Currently, the simulations are still limited to medium size atomistic models, although polymer dynamics demand large polymer chain models and time scales. Coarse-graining of atomistic polymer models is aiming at the transfer of structure related properties from fully atomistic models to bead representations having less degrees of freedom but allowing the increase of model size and time scales. Key for a successful bead representation is the mapping scheme. Although there are a lot of meaningful approaches for polymer mapping schemes available (e. g. mapping one repeat unit to one bead), the successful development is not always a trivial task and every approach has advantages and shortcomings. Even for the rather “simple” polystyrene at least seven different and meaningful mapping scheme approaches are known (H. A. Karimi-Varzaneh, N. F. A. van der Vegt, F. Müller-Plathe, P. Carbone, ChemPhysChem 2012, 13, 3428.). Here, we show the importance of the mapping scheme for a more sophisticated hybrid material substance and evaluate its quality, i. e. speedup and atomistic model representation by the coarse-grained models. The degree of coarse-graining of different mapping schemes is discussed. The coarse-grained models are evaluated according to their glass transition analysis in comparison to the full atomistic glass transition analysis. It is shown, that the choice of the mapping scheme becomes more crucial with increasing monomer complexity. Finally, the trade-off between efficiency, i. e. time-saving with speed-up during simulation vs. time-loss for coarse-grained force field parameter development, and quality of results, i. e. comparability with fully atomistic models, has to be considered carefully.

Organisationseinheit(en)

PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme
Institut für Anorganische Chemie

Typ

Artikel

Journal

Materials Today Communications

Band

36

Publikationsdatum

08.2023

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Werkstoffwissenschaften (insg.), Werkstoffmechanik, Werkstoffchemie

Elektronische Version(en)

https://doi.org/10.1016/j.mtcomm.2023.106452 (Zugang: Geschlossen)