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An atomic finite element model for biodegradable polymers. Part 1, Formulation of the finite elements

journal contribution
posted on 02.10.2017, 08:56 authored by Andy GleadallAndy Gleadall, Jingzhe Pan, Lifeng Ding, Marc-Anton Kruft, David Curco
Molecular dynamics (MD) simulations are widely used to analyse materials at the atomic scale. However, MD has high computational demands, which may inhibit its use for simulations of structures involving large numbers of atoms such as amorphous polymer structures. An atomic-scale finite element method (AFEM) is presented in this study with significantly lower computational demands than MD. Due to the reduced computational demands, AFEM is suitable for the analysis of Young[U+05F3]s modulus of amorphous polymer structures. This is of particular interest when studying the degradation of bioresorbable polymers, which is the topic of an accompanying paper. AFEM is derived from the inter-atomic potential energy functions of an MD force field. The nonlinear MD functions were adapted to enable static linear analysis. Finite element formulations were derived to represent interatomic potential energy functions between two, three and four atoms. Validation of the AFEM was conducted through its application to atomic structures for crystalline and amorphous poly(lactide).

Funding

Andrew Gleadall acknowledges an EPSRC PhD studentship and a partial University studentship by the University of Leicester, United Kingdom.

History

School

  • Mechanical, Electrical and Manufacturing Engineering

Published in

Journal of the Mechanical Behavior of Biomedical Materials

Volume

51

Pages

409 - 420

Citation

GLEADALL, A. ... et al., 2015. An atomic finite element model for biodegradable polymers. Part 1, Formulation of the finite elements. Journal of the Mechanical Behavior of Biomedical Materials, 51, pp.409-420.

Publisher

© Elsevier

Publisher statement

This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/

Publication date

2015

ISSN

1751-6161

eISSN

1878-0180

Language

en

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