Structural properties of erbium-activated silica-titania glasses: modeling by molecular dynamics method

Here, we use molecular dynamics simulation to reconstruct a silica-titania glass with a Ti/Si atomic ratio of 8.5% activated by 0.7 at% of erbium. These quantities are chosen because they give both refractive index and optically ions concentration suitable for applications. We use a modified Born-Mayer-Huggins potential taking into account a three- body interaction. The distribution of TiO4 and SiO4 units as well as the bridging to non-bridging oxygen ratios are evaluated. The local environment of rare-earth ions is also analyzed. In particular, the clustering of erbium is discussed. From the simulated structure, the crystal-field strength is computed and discussed according to the Er3+ local environment. Finally, results are compared with information obtained by Raman and photoluminescence spectra

Application of molecular dynamics techniques and luminescent probes to the study of glass structure: the SiO2–GeO2 case

In this paper, we report on the results obtained from molecular dynamic simulation of a Eu3+-doped germanosilicate glass. This simulation provides further information on the structure. In particular it reveals a homogeneous distribution of SiO4 and GeO4 units, a decrease of defects compared to SiO2 and GeO2 glasses, and a trend to clustering of the doping ions. Using the modified crystal-field theory, the luminescence spectroscopic properties have been computed and comparison with experimental data has allowed a correlation of the spectral features with two main types of local environment depending on the coordination number and on the medium-range arrangement around the doping ions

Integrated transcriptomics and metabolomics reveal signatures of lipid metabolism dysregulation in HepaRG liver cells exposed to PCB 126.

Chemical pollutant exposure is a risk factor contributing to the growing epidemic of non-alcoholic fatty liver disease (NAFLD) affecting human populations that consume a western diet. Although it is recognized that intoxication by chemical pollutants can lead to NAFLD, there is limited information available regarding the mechanism by which typical environmental levels of exposure can contribute to the onset of this disease. Here, we describe the alterations in gene expression profiles and metabolite levels in the human HepaRG liver cell line, a validated model for cellular steatosis, exposed to the polychlorinated biphenyl (PCB) 126, one of the most potent chemical pollutants that can induce NAFLD. Sparse partial least squares classification of the molecular profiles revealed that exposure to PCB 126 provoked a decrease in polyunsaturated fatty acids as well as an increase in sphingolipid levels, concomitant with a decrease in the activity of genes involved in lipid metabolism. This was associated with an increased oxidative stress reflected by marked disturbances in taurine metabolism. A gene ontology analysis showed hallmarks of an activation of the AhR receptor by dioxin-like compounds. These changes in metabolome and transcriptome profiles were observed even at the lowest concentration (100 pM) of PCB 126 tested. A decrease in docosatrienoate levels was the most sensitive biomarker. Overall, our integrated multi-omics analysis provides mechanistic insight into how this class of chemical pollutant can cause NAFLD. Our study lays the foundation for the development of molecular signatures of toxic effects of chemicals causing fatty liver diseases to move away from a chemical risk assessment based on in vivo animal experiments

Electrospun Composite Nanofiltration Membranes for Arsenic Removal

In recent years, significant attention has been paid towards the study and application of mixed matrix nanofibrous membranes for water treatment. The focus of this study is to develop and characterize functional polysulfone (PSf)-based composite nanofiltration (NF) membranes comprising two different oxides, such as graphene oxide (GO) and zinc oxide (ZnO) for arsenic removal from water. PSf/GO- and PSf/ZnO-mixed matrix NF membranes were fabricated using the electrospinning technique, and subsequently examined for their physicochemical properties and evaluated for their performance for arsenite–As(III) and arsenate–As(V) rejection. The effect of GO and ZnO on the morphology, hierarchical structure, and hydrophilicity of fabricated membranes was studied using a scanning electron microscope (SEM), small and ultra-small angle neutron scattering (USANS and SANS), contact angle, zeta potential, and BET (Brunauer, Emmett and Teller) surface area analysis. Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS) were used to study the elemental compositions and polymer-oxide interaction in the membranes. The incorporation of GO and ZnO in PSf matrix reduced the fiber diameter but increased the porosity, hydrophilicity, and surface negative charge of the membranes. Among five membrane systems, PSf with 1% ZnO has the highest water permeability of 13, 13 and 11 L h-1 m-2 bar-1 for pure water, As(III), and As(V)-contaminated water, respectively. The composite NF membranes of PSf and ZnO exhibited enhanced (more than twice) arsenite removal (at 5 bar pressure) of 71% as compared to pristine PSf membranes, at 43%, whereas both membranes showed only a 27% removal for arsenate.Tawsif Siddique, Rajkamal Balu, Jitendra Mata, Naba K. Dutta, and Namita Roy Choudhur

Wear-resistant nickel-based laser clad coatings for high-temperature applications

The effect of high-temperature processing on laser clad Ni-based coatings is studied. Annealing at 1025°C forms thermally stable framework structures with large chromium carbides and borides. As a result, improved hardness and wear resistance of the coating are maintained when heated to 1000°C. Stabilizing annealing also increases the frictional thermal resistance of the NiCrBSi coating. Under high-speed (3.1– 9.3 m/s) sliding friction, when the surface layer temperature reaches about 500 –1000°С and higher, the wear resistance of the coating increases by 1.7 – 3.0 times. The proposed approach to the formation of heat-resistant coatings is promising, in particular, for a hot deformation tool and other components of metallurgical equipment operating under high thermal and mechanical loads. Such products include crystallizer walls of continuous casting machines. For the walls, the development of laser cladding technology for wear-resistant composite coatings on copper alloys is relevant as an alternative to thermal spraying. The cladding of composite NiBSi-WC coatings of 0.6 and 1.6 mm thickness on a Cu-Cr-Zr bronze substrate heated to 200 – 250°C with a diode laser is considered. The presence of boron causes the formation of the W(C, B) carboboride phase, whose hardness is higher than that of WC in the initial powder. Depending on the thickness of coatings and, accordingly, on the duration of heating and the subsequent cooling, the process of secondary carboborides precipitation from the solid solution can be suppressed (in the “thin” coating) or activated (in the “thick” coating). This leads to a higher wear resistance under friction sliding 1.6 mm thickness coating. © 2019, Institute for Metals Superplasticity Problems of Russian Academy of Sciences. All rights reserved.Institute of Education Sciences, IES: АААА-А18-118020790147-4Russian Science Foundation, RSF: 19-79-00031АААА-А18-118020190116-6The work was supported by the state orders of IMP UB RAS on the subjects “Laser” and “Structure” №АААА-А18-118020190116-6 and IES №АААА-А18-118020790147-4. The study of the evolution of the structure of NiCrBSi coatings during heating was carried out with financial support from the Russian Science Foundation, grant № 19-79-00031. The structural studies were done on the equipment installed at the Plastometriya Collective Use Center of IES UB RAS

Pressure effect on the structure and the luminescence of rare-earth ions doped glasses: an investigation by molecular dynamics simulation

Molecular dynamics simulation has been used to study the effect of hydrostatic pressure on the structural and spectroscopic properties of Eu3+-doped Na2O·2SiO2 glass. The short- and medium-range order has been investigated. The evolution of angular and radial distribution has shown the dependence of the structure with pressure. It was found that pressure induces an increase of the coordination number of the Eu3+ ion and a shortening in the Eu–O bond distance. The pressure effects on the crystal-field parameters and on the luminescent spectra are computed and discussed in comparison with experimental data

Biodiesel production from Caulerpa racemosa (macroalgae) oil

616-621In the present investigation, non-edible toxic oils from marine macroalgae Caulerpa racemosa species, richly available in India and composed of high calorific value and high FFA, have been selected as a feedstock for the making of biodiesel. Initially, oil extraction was carried out from the macroalgae biomass with different types of solvent systems and extraction steps. The algal oil was extracted with a solvent system consisting of 1 % diethyl ether and 10 % methylene chloride in n-hexane using ultrasonic pre-treatment technique. The algal oils were characterized by Gas Chromatography-Mass Spectrometry for composition analysis. The biodiesel was produced by transesterification method. The produced biodiesel was characterized and the conversion was calculated by Fourier-transform infrared spectroscopy (FTIR) analysis and Response Surface Methods. The fuel properties of obtained biodiesel were examined as per the American Standard Test Methods specifications in order to assess the potential of proposed biodiesel as an alternative fuel. Thus, marine macroalgae serve as a potential renewable raw-material for biodiesel production

A sustainable biomineralization approach for the synthesis of highly fluorescent ultra-small pt nanoclusters

Herein we report the first example of a facile biomineralization process to produce ultra-small-sized highly fluorescent aqueous dispersions of platinum noble metal quantum clusters (Pt-NMQCs) using a multi-stimulus responsive, biomimetic intrinsically disordered protein (IDP), Rec1-resilin. We demonstrate that Rec1-resilin acts concurrently as the host, reducing agent, and stabilizer of the blue-green fluorescent Pt-NMQCs once they are being formed. The photophysical properties, quantum yield, and fluorescence lifetime measurements of the synthesized Pt-NMQCs were examined using UV-Vis and fluorescence spectroscopy. The oxidation state of the Pt-NMQCs was quantitatively analyzed using X-ray photoelectron spectroscopy. Both a small angle X-ray scattering technique and a modeling approach have been attempted to present a detailed understanding of the structure and conformational dynamics of Rec1-resilin as an IDP during the formation of the Pt-NMQCs. It has been demonstrated that the green fluorescent Pt-NMQCs exhibit a high quantum yield of ~7.0% and a lifetime of ~9.5 ns in aqueous media. The change in photoluminescence properties due to the inter-dot interactions between proximal dots and aggregation of the Pt-NMQCs by evaporation was also measured spectroscopically and discussed.Rajkamal Balu, Robert Knott, Christopher M. Elvin, Anita J. Hill, Namita R. Choudhury and Naba K. Dutt