DEM-Based Approach for the Modeling of Gelation and Its Application to Alginate.

The gelation of biopolymers is of great interest in the material science community and has gained increasing relevance in the past few decades, especially in the context of aerogels─lightweight open nanoporous materials. Understanding the underlying gel structure and influence of process parameters is of great importance to predict material properties such as mechanical strength. In order to improve understanding of the gelation mechanism in aqueous solution, this work presents a novel approach based on the discrete element method for the mesoscale for modeling gelation of hydrogels, similarly to an extremely coarse-grained molecular dynamics (MD) approach. For this, polymer chains are abstracted as dimer units connected by flexible bonds and interactions between units and with the environment, that is, diffusion in implicit water, are described. The model is based on Langevin dynamics and includes an implicit probabilistic ion model to capture the effects of ion availability during ion-mediated gelation. The model components are fully derived and parameterized using literature data and theoretical considerations based on a simplified representation of atomistic processes. The presented model enables investigations of the higher-scale network formation during gelation on the micrometer and millisecond scale, which are beyond classical modeling approaches such as MD. As a model system, calcium-mediated alginate gelation is investigated including the influence of ion concentration, polymer composition, polymer concentration, and molecular weight. The model is verified against numerous literature data as well as own experimental results for the corresponding Ca-alginate hydrogels using nitrogen porosimetry, NMR cryoporometry, and small-angle neutron scattering. The model reproduces both bundle size and pore size distribution in a reasonable agreement with the experiments. Overall, the modeling approach paves the way to physically motivated design of alginate gels.

Effect of zirconium nitride physical vapor deposition coating on preosteoblast cell adhesion and proliferation onto titanium screws.

STATEMENT OF PROBLEM: Titanium has long been used to produce dental implants. Problems related to its manufacturing, casting, welding, and ceramic application for dental prostheses still limit its use, which highlights the need for technologic improvements. The aim of this in vitro study was to evaluate the biologic performance of titanium dental implants coated with zirconium nitride in a murine preosteoblast cellular model. PURPOSE: The purpose of this study was to evaluate the chemical and morphologic characteristics of titanium implants coated with zirconium nitride by means of physical vapor deposition. MATERIAL AND METHODS: Chemical and morphologic characterizations were performed by scanning electron microscopy and energy dispersive x-ray spectroscopy, and the bioactivity of the implants was evaluated by cell-counting experiments. RESULTS: Scanning electron microscopy and energy dispersive x-ray spectroscopy analysis found that physical vapor deposition was effective in covering titanium surfaces with zirconium nitride. Murine MC-3T3 preosteoblasts were seeded onto titanium-coated and zirconium nitride-coated screws to evaluate their adhesion and proliferation. These experiments found a significantly higher number of cells adhering and spreading onto zirconium nitride-coated surfaces (P<.05) after 24 hours; after 7 days, both titanium and zirconium nitride surfaces were completely covered with MC-3T3 cells. CONCLUSIONS: Analysis of these data indicates that the proposed zirconium nitride coating of titanium implants could make the surface of the titanium more bioactive than uncoated titanium surfaces.

Ultrastructural analysis of nanoparticles and ions released in periprosthetic membranes.

PURPOSE: The distribution and relationship of hydroxyapatite debris, nanometric organic and metal wear particles and metal ions on periimplant interface membranes following aseptic and septic arthroplastic loosening were investigated. METHODS: Scanning electron microscopy and X-ray spectroscopic analysis were used to analyze debris and ion distribution. RESULTS: Hydroxyapatite debris appeared with different morphology in a particular distribution among several membranes. These differences may reflect the occurrence of different friction forces taking place between prosthesis and bone interface in the several types of prostheses studied. Metal wear particles were detected in greater numbers in membranes from noncemented prostheses compared with those from cemented ones. In contrast, more organic particles were present in membrane from cemented prosthesis. No differences were observed between aseptic and septic membranes. CONCLUSION: Our findings support the need to evaluate the occurrence of friction forces that periprosthetic bone debris production may induce to exacerbate cellular reactivity. Furthermore, cellular engulfment of debris and the high level of different ions released indicate the occurrence of a toxic environment that may induce failure of any reparative pathways.