Machine learning potentials for complex aqueous systems made simple

Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex systems such as solid–liquid interfaces. Here we present a machine learning framework that enables the efficient development and validation of models for complex aqueous systems. Instead of trying to deliver a globally optimal machine learning potential, we propose to develop models applicable to specific thermodynamic state points in a simple and user-friendly process. After an initial ab initio simulation, a machine learning potential is constructed with minimum human effort through a data-driven active learning protocol. Such models can afterward be applied in exhaustive simulations to provide reliable answers for the scientific question at hand or to systematically explore the thermal performance of ab initio methods. We showcase this methodology on a diverse set of aqueous systems comprising bulk water with different ions in solution, water on a titanium dioxide surface, and water confined in nanotubes and between molybdenum disulfide sheets. Highlighting the accuracy of our approach with respect to the underlying ab initio reference, the resulting models are evaluated in detail with an automated validation protocol that includes structural and dynamical properties and the precision of the force prediction of the models. Finally, we demonstrate the capabilities of our approach for the description of water on the rutile titanium dioxide (110) surface to analyze the structure and mobility of water on this surface. Such machine learning models provide a straightforward and uncomplicated but accurate extension of simulation time and length scales for complex systems.

Formation of Nitrogen Doped Titanium Dioxide Surface Layer on NiTi Shape Memory Alloy

NiTi shape memory alloys are increasingly being used as bone and cardiac implants. The oxide layer of nanometric thickness spontaneously formed on their surface does not sufficiently protect from nickel transition into surrounding tissues, and its presence, even in a small amount, can be harmful to the human organism. In order to limit this disadvantageous phenomenon, there are several surface engineering techniques used, including oxidation methods. Due to the usually complex shapes of implants, one of the most prospective methods is low-temperature plasma oxidation. This article presents the role of cathode sputtering in the formation of a titanium dioxide surface layer, specifically rutile. The surface of the NiTi shape memory alloy was modified using low-temperature glow discharge plasma oxidation processes, which were carried out in two variants: oxidation using an argon + oxygen (80% vol.) reactive atmosphere and the less chemically active argon + air (80% vol.), but with a preliminary cathode sputtering process in the Ar + N2 (1:1) plasma. This paper presents the structure (STEM), chemical composition (EDS, SIMS), surface topography (optical profilometer, Atomic Force Microscopy—AFM) and antibacterial properties of nanocrystalline TiO2 diffusive surface layers. It is shown that prior cathodic sputtering in argon-nitrogen plasma almost doubled the thickness of the produced nitrogen-doped titanium dioxide layers despite using air instead of oxygen. The (TiOxNy)2 diffusive surface layer showed a high level of resistance to E. coli colonization in comparison with NiTi, which indicates the possibility of using this surface layer in the modification of NiTi implants’ properties.

A comparative morphological study of titanium dioxide surface layer dental implants

Most dental implants used in dental practices are made of titanium or titanium alloys so that the essential differences promoted by the various manufacturers are at the level of their surface; through specific surface treatments, the aim is to obtain improved results regarding osseointegration. This study attempts to identify the differences between a series of used brands of dental implants by analyzing the chemical composition and the morphology of their surface and is particularly significant for the potential users as it highlights the manner of performances of the aforementioned implants, providing them with a tool in choosing the proper dental implant to suit their needs. It was found that, as the technology evolved and the costs were reduced, there is a net preference for using pure titanium or its alloys in the manufacture of dental implants versus the stainless steel titanium alloys, considered now a thing of the past.

Extended in vitro inactivation of SARS-CoV-2 by titanium dioxide surface coating

SARS-CoV-2 transmission occurs via airborne droplets and surface contamination. We show tiles coated with TiO2 120 days previously can inactivate SARS-CoV-2 under ambient indoor lighting with 87% reduction in titres at 1h and complete loss by 5h exposure. TiO2 coatings could be an important tool in containing SARS-CoV-2.

An improved process for the fabrication and surface treatment of custom-made titanium cranioplasty implants informed by surface analysis

Cranioplasty implants are routinely fabricated from commercially pure titanium plates by maxillofacial prosthetists. The differing fabrication protocols adopted by prosthetists working at different hospital sites gives rise to considerable variations in surface topography and composition of cranioplasty implants, with residues from the fabrication processes having been found to become incorporated into the surface of the implant. There is a growing recognition among maxillofacial prosthetists of the need to standardise these protocols to ensure quality and consistency of practice within the profession. In an effort to identify and eliminate the source of the inclusions associated with one such fabrication protocol, the present study examined the surfaces of samples subjected to each of the manufacturing steps involved. Surface and elemental analysis techniques identified the main constituent of the surface inclusions to be silicon from the glass beads used to texture the surface of the implant during fabrication. Subsequent analysis of samples prepared according to a revised protocol resulted in a more homogeneous titanium dioxide surface as evidenced by the reduction in area occupied by surface inclusions (from 8.51% ± 2.60% to 0.93% ± 0.62%). These findings may inform the development of improved protocols for the fabrication of titanium cranioplasty plates.

Effect on Cell Viability with the Passage of Time After Atmospheric Plasma Treatment on Titanium Dioxide Surface

Various attempts to modify the surface of dental implants have been made in order to improve the adhesion of osteocytes. Plasma treatment on dental implants has been suggested to improve osseointegration. This study examined the effect on cell viability with the passage of time after atmospheric plasma treatment. An atmospheric plasma generator (PGS-200 Plasma generator, Expantech Co., Korea) was used and the gas was mixed with the Ar2(99%)/O2(1%) composition and applied to the specimens. The passage of time was set to 7 immediately after treatment, after 30 minutes of treatment, after 60 minutes of treatment, after 90 minutes of treatment, after 24 hours of treatment, and after 48 hours of treatment. Surface property change with the passage of time after plasma treatment were confirmed by FE-SEM, surface roughness and X-ray photoelectron spectroscopy. Cell viability was evaluated by the WST-8 assay. The data were analyzed statistically using a 1-way ANOVA and Tukey’s multiple comparisons test (α = .05). It was confirmed that the chemical composition of the surface changes as the passage of time increases after plasma treatment. The viability of L-929 cells was the highest immediately after plasma treatment, and cell viability decreased with increasing the passage of time. As a result of this study, it was confirmed that passage of time is a very important factor for the plasma treated surface.