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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.