An atomic finite element model for biodegradable polymers. Part 2. A model for change in Young’s modulus due to polymer chain scission

Gleadall, Andrew; Pan, Jia-Yu; Kruft, Marc-Anton

doi:10.1016/j.jmbbm.2015.07.010

Cited by 12 publications

(10 citation statements)

References 19 publications

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“…It is therefore ideal for simulating chain scission in biodegradable polymers during degradation. That is the focus of the second study in this two part series [11], which develops a model for the degradation of Young's modulus due to chain scission.…”

Section: Resultsmentioning

confidence: 99%

“…The primary purpose of the AFEM technique presented in this study is to simulate the effect of chain scission on Young's modulus in the amorphous phase, which is studied in the accompanying paper [11]. This leads to a new mathematical model for Young's modulus degradation in biodegradation polymers.…”

Section: Afem Program Setup and Polymer Structuresmentioning

confidence: 99%

“…In this first paper of a two-part series, the AFEM simulation technique is developed and demonstrated for crystalline and amorphous poly(lactide) structures. In the second paper [11] the effect of polymer chain scission on the degradation of Young's modulus is analysed. Such analysis has not previously been conducted for an atomic model of a biodegradable polymer.…”

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confidence: 99%

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

Gleadall

Pan

Ding

et al. 2015

Journal of the Mechanical Behavior of Biomedical Materials

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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 polymerstructures. 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 interatomic 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 2 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).

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Section: Resultsmentioning

confidence: 99%

Section: Afem Program Setup and Polymer Structuresmentioning

confidence: 99%

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confidence: 99%

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

Gleadall

Pan

Ding

et al. 2015

Journal of the Mechanical Behavior of Biomedical Materials

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“…Degradation of PLA and other aliphatic polyesters biomedical devices inside animal or human tissue is also controlled by hydrolytic mechanisms [134]. Biodegradable devices degrade slowly over time and eventually become absorbed by the body [135]. Many factors affecting hydrolytic degradation of polyesters in the environment (e.g., morphology, crystallinity, sample size, molecular weight) also affect hydrolytic degradation inside of body tissues.…”

Section: Poly(lactic Acid) (Pla) and Related Polymersmentioning

confidence: 99%

Bio-Based Polymers with Potential for Biodegradability

2016

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A variety of renewable starting materials, such as sugars and polysaccharides, vegetable oils, lignin, pine resin derivatives, and proteins, have so far been investigated for the preparation of bio-based polymers. Among the various sources of bio-based feedstock, vegetable oils are one of the most widely used starting materials in the polymer industry due to their easy availability, low toxicity, and relative low cost. Another bio-based plastic of great interest is poly(lactic acid) (PLA), widely used in multiple commercial applications nowadays. There is an intrinsic expectation that bio-based polymers are also biodegradable, but in reality there is no guarantee that polymers prepared from biorenewable feedstock exhibit significant or relevant biodegradability. Biodegradability studies are therefore crucial in order to assess the long-term environmental impact of such materials. This review presents a brief overview of the different classes of bio-based polymers, with a strong focus on vegetable oil-derived resins and PLA. An entire section is dedicated to a discussion of the literature addressing the biodegradability of bio-based polymers.

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“…Mathematical models can help to understand the degradation process and provide quantitative data during the whole degradation process for optimal device design. Pan and coworkers proposed models of Young's modulus change of biodegradable polymers during biodegradation, ranging from an entropy spring model, an atomic finite element model to a constitutive law for degrading bioresorbable polymers during degradation [12][13][14]. Shirazi et al [15] proposed a coupled model (coupling of elastic properties model and molecular weight model developed by Wang et al [16]) to simulate the mechanical behaviour of polymers during degradation.…”

Section: Introductionmentioning

confidence: 99%

Multiscale modelling for the heterogeneous strength of biodegradable polyesters

Zhang

Jin

Han

et al. 2019

Journal of the Mechanical Behavior of Biomedical Materials

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A heterogeneous method of coupled multiscale strength model is presented in this paper for calculating the strength of medical polyesters such as polylactide (PLA), polyglycolide (PGA) and their copolymers during degradation by bulk erosion. The macroscopic device is discretized into an array of mesoscopic cells. A polymer chain is assumed to stay in one cell. With the polymer chain scission, it is found that the molecular weight, chain recrystallization induced by polymer chain scissions, and the cavities formation due to polymer cell collapse play different roles in the composition of mechanical strength of the polymer. Therefore, three types of strength phases were proposed to display the heterogeneous strength structures and to represent different strength contribution to polymers, which are amorphous phase, crystallinity phase and strength vacancy phase, respectively. The strength of the amorphous phase is related to the molecular weight; strength of the crystallinity phase is related to molecular weight and degree of crystallization; and the strength vacancy phase has negligible strength. The vacancy strength phase includes not only the cells with cavity status but also those with an amorphous status, but a molecular weight value below a threshold molecular weight. This heterogeneous strength model is coupled with micro chain scission, chain recrystallization and a macro oligomer diffusion equation to form a multiscale strength model which can simulate the strength phase evolution, cells status evolution, molecular weight, degree of crystallinity, weight loss and device strength during degradation. Different example cases are used to verify this model. The results demonstrate a good fit to experimental data.

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An atomic finite element model for biodegradable polymers. Part 2. A model for change in Young’s modulus due to polymer chain scission

Cited by 12 publications

References 19 publications

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

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

Bio-Based Polymers with Potential for Biodegradability

Multiscale modelling for the heterogeneous strength of biodegradable polyesters

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