An atomic finite element model for biodegradable polymers. Part 1. Formulation of the finite elements.
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).
Manufacturing and Process Technologies, Faculty of Engineering, University of Nottingham, University Park, Nottingham NG7 2RD, UK. Electronic address: andrew.gleadall@nottingham.ac.uk.
Andrew
A
Gleadall
Department of Engineering, University of Leicester, Leicester LE1 7RH, UK.
Jingzhe
J
Pan
A555, Science Building, Xi׳an Jiaotong-Liverpool University 111, Ren׳ai Road Dushu Lake Higher Education Town, Suzhou Industrial Park, Suzhou, Jiangsu 215123, China.
Lifeng
L
Ding
Corbion Purac Biomaterials, P.O. Box 21, 4200 AA Gorinchem, The Netherlands.
Marc-Anton
MA
Kruft
Chemical Engineering Department, University of Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain.
David
D
Curcó
D001672:Biocompatible Materials / Q000737:chemistry*; D055119:Elastic Modulus; D020342:Finite Element Analysis; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D017711:Nonlinear Dynamics; D011091:Polyesters / Q000737:chemistry*
D001672:Biocompatible Materials; D011091:Polyesters; C033616:poly(lactide)
Atomic simulations; Biodegradable polymers; Finite element analysis; Molecular dynamics; Young׳s modulus