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

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journal contribution
posted on 05.05.2016, 11:15 by Andrew Gleadall, Jingzhe Pan, Lifeng Ding, Marc-Anton Kruft, David Curcó
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'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

Citation

Journal of the Mechanical Behavior of Biomedical Materials, 2015, 51, pp. 409-420

Author affiliation

/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Engineering

Version

AM (Accepted Manuscript)

Published in

Journal of the Mechanical Behavior of Biomedical Materials

Publisher

Elsevier

issn

1751-6161

eissn

1878-0180

Acceptance date

15/07/2015

Copyright date

2015

Available date

29/07/2017

Publisher version

http://www.sciencedirect.com/science/article/pii/S1751616115002490

Notes

The file associated with this record is under a 24-month embargo from publication in accordance with the publisher's self-archiving policy. The full text may be available through the publisher links provided above.

Language

en