Theoretical and experimental investigation of bone fracture in the human proximal femur

Proximal femur fractures are very common injuries especially among older patients. Although, there are various alternatives and improvements in implant design and operating techniques, the treatment still represents a big medical challenge. Therefore, the understanding of crack initiation and propagation in the proximal femur is of great interest. The objective of this work is to present a simplified phenomenological model that is able to predict crack initiation and propagation in the proximal femur. This will be simulated by using a phase-field modelling (PFM) approach. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Automated,Accelerated Nanoscale Synthesis of Iminopyrrolidines

Miniaturization and acceleration of synthetic chemistry is an emerging area in pharmaceutical, agrochemical, and materials research and development. Herein, we describe the synthesis of iminopyrrolidine‐2‐carboxylic acid derivatives using chiral glutamine, oxo components, and isocyanide building blocks in an unprecedented Ugi‐3‐component reaction. We used I‐DOT, a positive‐pressure‐based low‐volume and non‐contact dispensing technology to prepare more than 1000 different derivatives in a fully automated fashion. In general, the reaction is stereoselective, proceeds in good yields, and tolerates a wide variety of functional groups. We exemplify a pipeline of fast and efficient nanomole‐scale scouting to millimole‐scale synthesis for the discovery of a useful novel reaction with great scope.     

Surface modification of TiO2 nanoparticles with AHAPS aminosilane: distinction between physisorption and chemisorption

This paper addresses the surface modification of TiO₂ nanoparticles with n-(6-aminohexyl)aminopropyltrimethoxysilane (AHAPS) using various initial aminosilane concentrations. The main objective of this article is to show experimentally the importance of the physisorption during the grafting process. The distinction between chemisorbed and physisorbed aminosilane molecules on TiO₂ is thoroughly analyzed. The surface of bare and modified TiO₂ particles has been characterized by Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS) to gain a better understanding of the adsorption mechanism of AHAPS on TiO₂. Quantitative information on surface energy of TiO₂, in terms of adsorption energy sites and heterogeneity, has been investigated by quasi-equilibrium low-pressure adsorption technique using nitrogen and argon as probe molecules. The FTIR and XPS data are combined to estimate and discuss the chemisorbed and physisorbed contribution. The results demonstrate that both physisorption and chemisorption occurs but they display a different behavior. The physisorbed amounts are much higher than the chemisorbed amounts. This shows that the main part of the adsorbed layer is composed of physisorbed molecules. The physisorbed uptake depends highly on the AHAPS concentration while the chemisorbed amount remains constant. Quasi-equilibrium Ar derivative adsorption isotherms reveal that the AHAPS molecules are mostly located on the {101} and {001} faces of titania and that the two faces display the same reactivity toward AHAPS sorption. Nitrogen adsorption experiments show that the sorption takes place on the three polar surface sites of high energy. The molecules are chemisorbed onto the site displaying the highest energy while they are physisorbed on the two lower energy sites.     

A tetragonal form of dysprosium orthomolybdate at room temperature

In the present tetragonal modification of dysprosium orthomolybdate, Dy₂(MoO₄)₃, the Dy, one Mo and one O atom are located on a mirror plane with Wyckoff symbol 4e, while another Mo atom is located on a fourfold inverse axis, Wyckoff symbol 2a. A single crystal was selected from a polycrystalline mixture of the Dy₂O₃–ZrO₂–MoO₃ system and was stable at room temperature for at least three months. The structure refinement does not indicate the presence of Zr on the Dy sites (to within 1% accuracy). Thus, the stabilization of the tetragonal form is due to disordered positions for a second O atom and split positions for a third O atom that also maintain the DyO₇ coordination, which is not expected for short Dy—O distances [2.243 (6)–2.393 (5) Å].     

Evaluation of MRI issues for a new neurological implant,the Sensor Reservoir

Background and Purpose

A new neurological implant, the Sensor-Reservoir, was developed to provide a relative measurement of ICP, which permits a noninvasive technique to detect and localize occlusions in ventricular drainage systems and, thus, to identify mechanical damage to shunt valves. The “reservoir” of this device can be used to administer medication or a contrast agent, to extract cerebral spinal fluid (CSF), and with the possibility of directly measuring ICP. The Sensor-Reservoir was evaluated to identify possible MRI-related issues at 1.5-T/64-MHz and 3-T/128-MHz.

Materials and Methods

Standard testing techniques were utilized to evaluate magnetic field interactions (i.e., translational attraction and torque), MRI-related heating, and artifacts at 3-T for the Sensor-Reservoir. In addition, 12 samples of the Sensor-Reservoir underwent testing to determine if the function of these devices was affected by exposures to various MRI conditions at 1.5-T/64-MHz and 3-T/128-MHz.

Results

Magnetic field interactions for the Sensor-Reservoir were not substantial. The heating results indicated a highest temperature rise of 1.8 °C, which poses no patient risks. Artifacts were relatively small in relation to the size and shape of the Sensor-Reservoir, but may interfere diagnostically if the area of interest is near the device. All devices were unaffected by exposures to MRI conditions at 1.5-T/64-MHz and 3-T/128-MHz.

Conclusion

When specific guidelines are followed, the Sensor-Reservoir is “MR conditional” for patients undergoing MRI examinations at 3-T or less.     

Amino sulfonic acids,peptidosulfonamides and other related compounds

A review with 636 references. The literature on saturated amino sulfonic acids with primary/secondary amino group and their derivatives from XIX century to 2016 is surveyed, focusing mainly on results published in the last two decades. Synthesis of saturated amino sulfonic acids and their derivatives, their occurrence among natural products, as well as their use for design of peptidomimetics, conjugates with various molecules of practical significance, applications as building blocks for drug discovery and for other reasons are discussed.     

Electrochemical study on nickel aluminum layered double hydroxides as high-performance electrode material for lithium-ion batteries based on sodium alginate binder

Journal of Solid State Electrochemistry - Nickel aluminum layered double hydroxide (NiAl LDH) with nitrate in its interlayer is investigated as a negative electrode material for lithium-ion...     

Oxidative ortho C?C Coupling of 4‐Ethylphenol by Dual Substrate Activation at a Bioinspired Dicopper Complex—Trapping of an Unusual Oligophenolic Cu6 Species

Bioinspired dual activation : Dual activation within the bimetallic pocket of a bioinspired dicopper(II) complex suitably places two phenolato substrates for preferred ortho–ortho coupling. Spectroscopic data and the molecular structure of a unique Cu₆ complex isolated from the reaction mixture reveal a novel terphenolato ligand and provide a clue about the activation mechanism (see picture).

     

Fused hexacyclic tin compounds derived from 3-(3,5-di-t-butyl-2-hydroxy-phenylimino)-3H-phenoxazin-2-ol

The template synthesis of two tin compounds [N→Sn] 3-(2-oxo-phenylimino)-3H-phenoxazin-2-oxo-dimethyltin (1) and [N→Sn] 3-(2-oxo-phenylimino)-3H-phenoxazin-2-oxo-diphenyltin (2) is reported. The compounds are fused delocalized planar hexacyclic systems bearing a pentacoordinated diorganyl tin. They were identified by NMR, IR, TOF mass spectra and, for compound 1, by X-ray diffraction analysis.