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dc.contributor.authorGleadall, Andrew-
dc.contributor.authorPan, Jingzhe-
dc.contributor.authorDing, Lifeng-
dc.contributor.authorKruft, Marc-Anton-
dc.contributor.authorCurcó, David-
dc.identifier.citationJournal of the Mechanical Behavior of Biomedical Materials, 2015, 51, pp. 409-420en
dc.descriptionThe 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.en
dc.description.abstractMolecular 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).en
dc.description.sponsorshipAndrew Gleadall acknowledges an EPSRC PhD studentship and a partial University studentship by the University of Leicester, United Kingdom.en
dc.rightsCopyright © the authors, 2015. After an embargo period this version will be an open-access article distributed under the terms of the Creative Commons Attribution-Non Commercial-No Derivatives License ( ), which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.en
dc.subjectAtomic simulationsen
dc.subjectBiodegradable polymersen
dc.subjectFinite element analysisen
dc.subjectMolecular dynamicsen
dc.subjectYoung׳s modulusen
dc.titleAn atomic finite element model for biodegradable polymers. Part 1. Formulation of the finite elementsen
dc.typeJournal Articleen
dc.type.subtypeJournal Article;Research Support, Non-U.S. Gov't-
pubs.organisational-group/Organisation/COLLEGE OF SCIENCE AND ENGINEERINGen
pubs.organisational-group/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Engineeringen
Appears in Collections:Published Articles, Dept. of Engineering

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