Materials Literature
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Accurate relative energetic stabilities between the tetrahedrally coordinated (zinc-blende or wurtzite) and octahedrally coordinated (rock-salt) phases of MgO, ZnO, GaN, and MnO are obtained by first-principles calculations within the framework of adiabatic connection fluctuation-dissipation theorem (ACFDT) and with t…
The high-voltage LiMn 1.5 Ni 0.5 O 4 spinel cathodes offer high power capability but are plagued by capacity fade, particularly at elevated temperatures. With an aim to develop a better understanding of the factors influencing the electrochemical properties, a systematic investigation of LiMn 1.5 Ni 0.5– x M x O 4 (M…
We studied here the short-term toxicity effects of Cd on the oxidative state and cell death in the gill of freshwater crab Sinopotamon henanense. Crabs were exposed to Cd that resulted in Cd accumulation and a significant increase in the metallothionein (MT) level in the gill, but MT level increased disproportionally…
Intermittent or serrated plastic flow is widely observed in the deformation of bulk metallic glasses (BMGs) or other disordered solids at low temperatures. However, the underlying physical process responsible for the phenomena is still poorly understood. Here, we give an interpretation of the serrated flow behavior in…
Thermal degradation of plastic polymers is becoming an increasingly important method for the conversion of plastic materials into valuable chemicals and oil products. In this work, virgin high-density polyethylene (HDPE) was chosen as a material for pyrolysis. A simple pyrolysis reactor system has been used to pyrolys…
BACKGROUND: Given the wide application of autologous fat grafting, a new emphasis on fat processing techniques has emerged in an effort to limit unpredictable degrees of resorption often seen with this procedure. With the growing interest in regenerative medicine, approaches to supplement fat grafts with adipose-deriv…
Molecular dynamics simulation using enhanced sampling methods is one of the powerful computational tools used to explore protein conformations and free energy landscapes. Enhanced sampling methods often employ either an increase in temperature or a flattening of the potential energy surface to rapidly sample phase spa…
Metal-organic frameworks (MOFs) are attractive for gas separation membrane applications due to their microporous channels with tunable pore shape, size, and functionality. Conventional MOF membrane fabrication techniques, namely in situ and secondary growth, pose challenges for their wider commercial applications. The…
Au–Pd bimetallic nanocrystals with well-defined dendritic morphology, uniform size, and homogeneous alloy structure were synthesized in an aqueous solution by using ascorbic acid as the reductant and triblock copolymer P123 as the stabilizing agent. In this synthesis, ascorbic acid played a key role in directing the n…
BACKGROUND OF THE STUDY: The propose of the present work was to develop chemically cross-linked polyvinyl alcohol-co-poly(methacrylic acid) hydrogel (PVA-MAA hydrogel) for pH responsive delivery of 5-Fluorouracil (5-FU). METHODS: PVA based hydrogels were prepared by free radical copolymerization. PVA has been cross-li…
We characterize the structural and electronic changes during the photoinduced enol-keto tautomerization of 2-(2'-hydroxyphenyl)-benzothiazole (HBT) in a nonpolar solvent (tetrachloroethene). We quantify the redistribution of electronic charge and intramolecular proton translocation in real time by combining UV-pump/IR…
Establishing the strength of the electron-phonon interaction, which plays an important role in superconductivity, has proven difficult with current experimental and theoretical techniques. Theorists now propose a reliable first-principles method and also use it to explain the extraordinarily high superconducting tempe…
In this article we present an up-to-date overview of the potential biomedical applications of sodium magnetic resonance imaging (MRI) in vivo. Sodium MRI is a subject of increasing interest in translational imaging research as it can give some direct and quantitative biochemical information on the tissue viability, ce…
The adsorption of methyl orange (MO) from aqueous solutions on protonated cross-linked chitosan was studied in a batch system. The results showed that the adsorption of MO onto protonated cross-linked chitosan was affected significantly by initial MO concentration, adsorbent dosage, adsorption temperature, and contact…
Visible-light-responsive α–β phase heterojunction on Bi2O3 nanowire photocatalysts were prepared via a facile in situ hydrothermal process in assistance with the post-heat treatment route. The as-prepared samples were characterized by X-ray diffraction (XRD), electron microscope (EM), Brunauer–Emmett–Teller analysis (…
The ability of proteins to establish highly selective interactions with a variety of (macro)molecular partners is a crucial prerequisite to the realization of their biological functions. The availability of computational tools to evaluate the impact of mutations on protein-protein binding can therefore be valuable in…
: Similarity-search methods using molecular fingerprints are an important tool for ligand-based virtual screening. A huge variety of fingerprints exist and their performance, usually assessed in retrospective benchmarking studies using data sets with known actives and known or assumed inactives, depends largely on the…
MoS 2 /CdS p-n heterojunction films with high photoelectrochemical activity for H 2 evolution under visible light were successfully prepared by electrodeposition followed by chemical bath deposition. The films were characterized by X-ray diffraction, scanning electron microscopy, UV–visible absorption, X-ray photoemis…
To produce an anion-conductive and durable polymer electrolyte for alkaline fuel cell applications, a series of quaternized poly(2,6-dimethyl phenylene oxide)s containing long alkyl side chains pendant to the nitrogen-centered cation were synthesized using a Menshutkin reaction to form comb-shaped structures. The pend…
We perform a systematic study on the geometry, stability, nature of bonding, and potential energy surface of low-lying isomers of planar and cyclic BnN2 (n = 1−6) at the CCSD(T)/6-311+G(d)//B3LYP/6-311+G(d) level. BnN2 (n = 2−4) clusters are structurally similar to pure boron clusters. The evolution of the binding ene…