Intermolecular interactions and formation of the hydration sphere in phosphonic acid model systems as an approach to the description of vinyl phosphonic acid based polymers

Molecular model systems based on propyl phosphonic acid (ppa) were studied by means of density functional theory calculations in order to describe the acid-acid interaction and the formation of the hydration sphere. The formation of ppa dimers is reported and the energetic difference between two dimer structures is presented. The hydration sphere of ppa was represented by model systems ppa(H₂O)_n, for which the system with n=4 formed the first hydration sphere (h¹), while n=7 can be considered a good approximation to the complete inner hydration sphere around the phosphonic acid group. The study of the ppa-H⁺ (H₂O)_n model systems showed an interesting structural behavior comparatively to the ppa(H₂O)_n systems. The protonated acids exhibited equivalent phosphorous-oxygen bonds and a general molecular structure is proposed to represent these protonated species.     

Are Diamonds a MEMS' Best Friend?

Next-generation military and civilian communication systems will require technologies capable of handling data/ audio, and video simultaneously while supporting multiple RF systems operating in several different frequency bands from the MHz to the GHz range [1]. RF microelectromechani-cal/nanoelectromechanical (MEMS/NEMS) devices, such as resonators and switches, are attractive to industry as they offer a means by which performance can be greatly improved for wireless applications while at the same time potentially reducing overall size and weight as well as manufacturing costs.     

The T Cell Repertoires from Nickel Sensitized Joint Implant Failure Patients

Nickel (Ni²⁺) is one of the most common allergens, affecting around 10–15% of the general population. As the demand for orthopedic implant surgery rises, the number of surgical revisions due to joint implant failure also increases. There is evidence that some patients develop joint failure due to an immune response to a component of the implant, and we have found that Ni²⁺ is an especially important cause. Hence, understanding the mechanisms by which Ni²⁺ allergy induces joint implant failure becomes a critical research question. The structural basis of Ni²⁺ activation of pathogenic T cells is still not clear. The purpose of this study was to characterize Ni²⁺-reactive T cell repertoires derived from the peripheral blood of joint failure patients due to Ni²⁺ sensitization using single-cell sequencing techniques. We stimulated the proliferation of Ni²⁺ -reactive T cells from two implant failure patients in vitro, and sorted them for single-cell VDJ sequencing (10× genomics). We identified 2650 productive V-J spanning pairs. Both TCR α chains and β chains were enriched. TRBV18 usage is the highest in the P7 CD4+ population (18.1%), and TRBV5-1 usage is the highest in the P7 CD8+ population (12.1%). TRBV19 and TRBV20-1 segments are present in a high percentage of both P7 and P9 sequenced T cells. Remarkably, the alpha and beta chain combination of TRAV41-TRBV18 accounts for 13.5% of the CD4+ population of P7 patient. Compared to current Ni specific T cell repertoire studies of contact dermatitis, the Vα and Vβ usages of these joint implant failure patients were different. This could be due to the different availability of self-peptides in these two different tissues. However, TRBV19 (Vβ17) was among frequently used TCR β chains, which are common in previous reports. This implies that some pathogenic T cells could be similar in Ni²⁺ hypersensitivities in skin and joints. The alignment of the TCR CDR3β sequences showed a conserved glutamic acid (Glu) that could potentially interact with Ni²⁺. The study of these Ni²⁺ specific TCRs may shed light on the molecular mechanism of T cell activation by low molecular weight chemical haptens.     

A significant improvement of both yield and purity during SWCNT synthesis via the electric arc process

This paper deals with the optimisation of the single walled carbon nanotube (SWCNT) synthesis by the electric arc technique using so-called heterogeneous anodes filled with Ni and Y catalysts along with either graphite (large-grain or small-grain) or diamond powders. The various carbon nanophases produced were analyzed using high-resolution transmission electron microscopy. Plasma physical properties were determined by emission spectroscopy and were correlated to the variation in the carbon products formed. Using large-grain (100 μm) graphite powder corresponded to standard conditions since able to generate impurity-rich SWCNT material resembling that usually described in literature. However, replacing the large-grain graphite powder by small-grain graphite powder (∼1 μm) resulted in a dramatic increase in both the yield and purity of the SWCNTs obtained. On the other hand, a similar result was obtained by using diamond powder (grain size ∼1 μm) instead of the small-grain graphite powder. The results are explained via the erosion modes of the anodes with respect to the apparent density of the powder mixtures filling their cavities. Maintaining a steady plasma composition and a CI/NiI concentration ratio higher than 10⁸ are identified as two conditions required for optimising SWCNT synthesis.     

A multi-start tabu search method for a single-machine scheduling problem with periodic maintenance and sequence-dependent set-up times

In this paper we study a problem of sequencing jobs in a machine with programmed preventive maintenance and sequence-dependent set-up times. The problem combines two NP-hard problems, so we propose a heuristic method for solving it, which hybridizes multi-start strategies with Tabu Search. We compare our method with the only published metaheuristic algorithm for this problem on a set of 420 instances. The comparison favors the method developed in this work, showing that is able to find high quality solutions in very short computational times.     

Photonic textile fibers

The characterization of the emission from nylon fibers containing laser dyes and TIO(2) nanoparticle scatterers indicates laser behavior with linewidths as low as 4 nm in 200- to 800-μm fibers. These materials can be used to produce lasing textiles, which can be used to produce photonic codes for a variety of civilian and military applications.     

Local structural characterization of Zn:Cd:Se ternary semiconductors

We have studied the local atomic structure around Zn and Cd, in CdSe, ZnSe, and ordered and disordered Zn_0.5Cd_0.5Se thin films, grown by molecular beam epitaxy (MBE) and atomic layer epitaxy (ALE) using X-ray absorption spectroscopy (XAS). Zn K-shell X-ray absorption fine structure (XAFS) shows that the Zn–Se pair nearest neighbor distance is the same in both ordered and disordered ternary samples. This result shows that the ordered (or disordered growth) does not have a significant effect in the nearest neighbor Zn environment. However, results from K-shell Cd XAFS show that the Cd–Se pair nearest neighbor distance in the Zn_0.5Cd_0.5Se ordered film exhibits a contraction compared to the same pair distance in the disordered Zn_0.5Cd_0.5Se sample and the binary CdSe compound. This suggests that the shortest Zn–Se nearest neighbor distance regulates the Cd–Se nearest neighbor distance in the ternary compounds, when these are grown in an ordered, layer by layer, fashion.     

DISCRETE WAVELET TRANSFORM FOR DENOISING RAMAN SPECTRA OF HUMAN SKIN TISSUES USED IN A DISCRIMINANT DIAGNOSTIC ALGORITHM

In this work, we applied the discrete wavelet transform (DWT) method as a denoising tool for dispersive Raman spectra of skin samples, and we compared the results obtained with the low-order polynomial fitting in a discriminating model based on principal components analysis (PCA). We used a set of 50 Raman spectra of skin tissue fragments diagnosed as normal (N) (25 spectra) and basocellular cell carcinoma (BCC) (25 spectra). A denoising procedure using DWT and its inverse was employed, and the resulting spectra were compared to denoising using low-order polynomial fitting and adjacent averaging smoothing. The tissue spectral profile showed changes in the intensity of bands below 1400 cm^?1 for DWT compared to the denoising by polynomial and smoothing. By applying PCA and Mahalanobis distance in both groups processed, we verified that the filtering method does not alter significantly the discrimination of N and BCC tissues. However, the DWT denoising presented an interesting result, which showed the main components after decomposition of the Raman signal used in the reconstruction.