Molecular dynamics investigations on the influence of solutes on the tensile behavior of Polyamide6

Wolfgang Verestek (), Johannes Kaiser (), Christian Bonten () and Siegfried Schmauder ()
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Wolfgang Verestek: IMWF University of Stuttgart
Johannes Kaiser: IKT University of Stuttgart
Christian Bonten: IKT University of Stuttgart
Siegfried Schmauder: IMWF University of Stuttgart

A chapter in High Performance Computing in Science and Engineering '21, 2023, pp 81-95 from Springer

Abstract: Abstract Although PA6 shows remarkable properties, when in contact with specific media, the strength is reduced. Here we report about molecular dynamics (MD) simulations of PA6 with solutes and their influence on the mechanical properties of the bulk material. For this, four selected scenarios have been simulated. More precisely, four cases are defined: the “dry” case without any solute, “saturated with water” at 5.8 mass %, “saturated with ethanol” at 12.4 mass % and “saturated with ethanol” at 12.3 mass %. The simulated nano tensile tests show differences in the Young’s modulus and the ultimate tensile stress, where methanol shows the highest reduction.

Date: 2023
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-031-17937-2_5

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DOI: 10.1007/978-3-031-17937-2_5

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