Combined continuum mechanics and molecular dynamics approach for uniaxial deformation of a thermoplastic polymer | Zendy

Bauer Christof | Zendy; Pfaller Sebastian | Zendy

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Combined continuum mechanics and molecular dynamics approach for uniaxial deformation of a thermoplastic polymer

Author(s) -

Bauer Christof,

Pfaller Sebastian

Publication year - 2021

Publication title -

pamm

Language(s) - English

Resource type - Journals

ISSN - 1617-7061

DOI - 10.1002/pamm.202000149

Subject(s) - molecular dynamics , materials science , amorphous solid , continuum mechanics , polymer , uniaxial tension , deformation (meteorology) , ultimate tensile strength , molecular mechanics , classical mechanics , thermoplastic , composite material , mechanics , physics , chemistry , crystallography , quantum mechanics

A hybrid molecular dynamics (MD)‐continuum mechanics (CM) method for calculating a molecular system of an amorphous polymer under uniaxial tensile load was developed. In this contribution, the operating principle of this method is introduced and applied to a sample system. Furthermore, the practicability of the hybrid MD‐CM approach is examined.

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