An early and sustained immune response can lead to chronic inflammation after the implant is placed in the body. The implantable materials with immunomodulatory effects can reduce the body’s immune response and promote the formation of ideal osseointegration between the implants and bone tissue. In this study, zinc-coated titanium micro-arc oxide coating was prepared on titanium surface by micro-arc oxidation. The physical properties, anti-inflammation, and osteogenesis of the material were evaluated. We have physically characterized the surface structure of the coatings by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), and atomic force microscopy (AFM) and detected the release of Zn 2+ from the coating surface by inductively coupled optical plasma emission spectrometry (ICP-OES). The BMSCs were inoculated on the surface of the coating, and the biocompatibility of the coating was evaluated by CCK-8 analysis and living and dead cell staining. The osteogenic effect of the layer on BMSCs was evaluated by alkaline phosphatase (ALP) assays, osteocalcin (OCN) immunofluorescence, and quantitative polymerase chain reaction (q-PCR). The survival status of RAW264.7 on the coating surface and the mRNA expression of the associated proinflammatory markers, tumor necrosis factor-α (TNF-α), cluster of differentiation 86 (CD86), and inducible nitric oxide (INOS) were detected by CCK-8 analysis and q-PCR. In parallel, the cell counting kit-8 (CCK-8) analysis and q-PCR screened and evaluated the effective concentration of Zn 2+ anti-inflammatory in vitro. The results show that the coating has good physical characterization, and Zn is uniformly bound to the surface of titanium and shows stable release and good biocompatibility to BMSCs, downregulating the expression of inflammation-related genes promoting the bone formation of BMSCs. We have successfully prepared zinc-coated micro-arc titanium oxide coating on the titanium surface, which has good osteogenesis and great anti-inflammatory potential and provides a new way for osseointegration in the implant.

To control the degradation of magnesium alloy and enhance its osteoinduction activity and antibacterial properties, we proposed the addition of Zn and Sr ions in the process of surface modification of the magnesium alloy (ZK60) by a one-pot hydrothermal process. We found that, after surface modification, the surface of the materials formed a cluster crystal structure coating layer, and the successful incorporation of Zn and Sr ions in the surface coating did not affect the morphology of the microstructure. The corrosion resistance of the surface of the modified magnesium alloy was significantly improved, and cells grew well on the modified material surfaces. Zn and Sr ions released from the coating layer promote cell osteogenic differentiation, and Zn ions also provide a good antibacterial effect. Thus, the combined use of Zn and Sr offers antibacterial effects and promotes osteogenic differentiation of cells. To summarize, we have developed a controllable and degradable magnesium alloy material that offers both osteoinduction and antibacterial effects. The development of this material provides ideas about the preparation of a novel biodegradable magnesium alloy with better bioactivity for clinical application.

Computational design of high-quality catalysts targeting specific operation conditions is a challenging task due to the mechanistic, structural, and environmental complexities across multiple length and time scales. A multiscale method of a catalyst design linking ab initio calculations, microkinetics, and multiphysics modeling was proposed to address this challenge. The chemistry-based analytical model derived from a microkinetic model assisted by first-principles-based deep neural networks efficiently bridged zero Kelvin ab initio microscopic descriptors and multiphysics modeling. We applied the multiscale method to the design of carbon-resistant steam methane reforming catalysts, successfully identifying a few cost-efficient bimetallic alloys for CH4 internal reforming solid oxide fuel cells. The multiphysics modeling demonstrates that catalysts of relatively low activity such as NiZn are actually beneficial for fuel efficiency, highlighting the importance of the multiphysics model for a multiscale computational catalyst design.

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