Lifeng Ding

A phenomenological model for the degradation of biodegradable polymers

This paper presents a phenomenological diffusion-reaction model for the biodegradation of biodegradable polymers. The biodegradation process is modelled using a set of simplified reaction-diffusion equations. These partial differential equations are non-dimensionalised giving two normalised parameters which control the interplay between the hydrolysis reaction and the monomer diffusion. The equations are firstly solved for simple cases of plates and pins. The numerical results are presented in the form of biodegradation maps which show the conditions where the biodegradation is controlled by auto-catalysed hydrolysis, non-catalysed hydrolysis, a combination of auto-catalysed and non-catalysed hydrolyses, or a combination of hydrolysis and monomer diffusion, respectively. The degradation maps provide a clear guide for the design of biodegradable fixation devices used in orthopaedic surgeries. Finally the diffusion-reaction equations are solved using the finite element method for strip and square meshes, showing how the model can be used to assist the design of sophisticated fixation devices.

A molecular dynamics study of Young's modulus change of semi-crystalline polymers during degradation by chain scissions.

This paper presents a molecular dynamics study on the change in Youngs modulus of semi-crystalline polymers during degradation by chain scissions, which is relevant to the study of mechanical properties of biodegrading polymers. Using a simple polymer model whose structural and mechanical properties are similar to that of a commonly used biodegrading polymer poly(glycolic acid), we combine molecular dynamics and Monte Carlo to model a system of two polymer crystals separated by an amorphous region between them. The polymer chains in the amorphous region are cut randomly to mimic hydrolysis chain scissions. In a series of virtual tensile tests, the systems with various numbers of chain scissions are subjected to a unidirectional deformation. We find that at temperatures below the glass transition temperature of the model polymer, the Youngs modulus of the system reduces quickly with the number of chain scissions, while at temperatures above the glass transition temperature, the Youngs modulus reduction lags behind the polymer chain scissions. This observation supports the entropy-spring model of amorphous polymers proposed by Wang et al., which suggests that Youngs modulus above the glass transition temperature is dominated by the internal energy of the system, while below the glass transition temperature it is dominated by the entropy of the amorphous phase. The numerical study therefore provides a molecular understanding of the widely observed behaviours of semi-crystalline biodegradable polymers.

Polyvinyl pyrrolidone modified graphene oxide for improving the mechanical, thermal conductivity and solvent resistance properties of natural rubber

Polyvinyl pyrrolidone (PVP) was applied to modify graphene oxide (GO) to obtain PVP modified GO (PGO). The PGO/natural rubber (NR) nanocomposites were fabricated by mixing a PGO aqueous dispersion with NR latex, followed by coagulation and vulcanization. The structure of PGO was characterized using atomic force microscopy, solid state 13C NMR, Fourier transform infrared spectroscopy, Raman spectra and X-ray photoelectron spectroscopy. The interaction between GO and PVP molecules as well as the effects of PGO on the mechanical properties, thermal conductivity and solvent resistance properties of the NR matrix were thoroughly studied. The results revealed that PVP molecules might interact with GO via hydrogen bonds. With the addition of PGO, the tensile strength, tear strength and thermal conductivity as well as solvent resistance of the PGO/NR nanocomposites increased. The PGO/NR nanocomposite with 5 phr (parts per hundred rubber) PGO had an 81%, 159%, 30% increase in tensile strength, tear strength, thermal conductivity and a 46% decrease in solvent uptake, respectively, compared with pristine NR.

Synergistic effects of hybridization of carbon black and carbon nanotubes on the mechanical properties and thermal conductivity of a rubber blend system

Abstract The effects of hybridization of multi-walled carbon nanotubes (MWCNTs) with carbon black (CB) and the structure-property relationships of nanocomposites based on hydrogenated nitrile-butadiene rubber/hydrogenated carboxylated nitrile-butadiene rubber blends were extensively studied. MWCNTs used in this work were modified through acid treatment to improve the dispersion of MWCNTs in the rubber matrix and the surface interaction between MWCNTs and matrix. Synergistic interaction between CB and MWCNTs increased the tensile modulus and tear strength of nanocomposites. The effect of MWCNTs on the transport properties invoked an increment in the thermal conductivity of the nanocomposites. A combination of 10 phr (parts per hundred rubber) MWCNTs with 40 phr CB dramatically increased the modulus at 100% elongation, tear strength, and thermal conductivity of the nanocomposite by 66%, 28%, and 36%, respectively, compared with those of nanocomposite filled with 40 phr CB.

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 Youngs 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).