Materials Literature
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In this work we have analysed the deterimental effect on conductance caused by diffusion of hydrogen atoms in interstitial voids during fabrication process of magnesium oxide barrier of an Fe MgO Fe magnetic tunnel junction, using first principle calculations. This diffusion of hydrogen atoms in interstitial voids in…
We present a theoretical study of the structural, electronic, and transport properties of bulk ${\mathrm{Bi}}_{2}{\mathrm{Te}}_{3}$ within density functional theory taking into account the van der Waals interactions (vdW) and the quasiparticle self-energy corrections. It is found that the optB86b-vdW functional can we…
The paper presents results from kinetic Monte Carlo simulations of kinetic surface roughening using an important and experimentally relevant model of epitaxial growth -- the solid-on-solid model with Arrhenius dynamics. A restriction on diffusing adatoms is included allowing hopping down only at steps of height one mo…
Doped ceria is an important electrolyte for solid oxide fuel cell applications. Molecular dynamics simulations have been used to investigate the impact of uniaxial strain along the <100> directions and rare-earth doping (Yb, Er, Ho, Dy, Gd, Sm, Nd, and La) on oxygen diffusion. We introduce a new potential model that i…
Engineered metal/mineral, lipid and biochemical macromolecule nanomaterials (NMs) have potential applications in food. Methodologies for the assessment of NM digestion and bioavailability in the gastrointestinal tract are nascent and require refinement. A working group was tasked by the International Life Sciences Ins…
A novel discrete open high-nuclearity nest-like silver thiolate cluster complex, [Ag33 S3 (StBu)16 (CF3 COO)9 (NO3 )(CH3 CN)2 ](NO3 ) (1), has been isolated with nitrate and S(2-) anions acting as structure-directing templates. Its similar nest-like structure has been assembled into an extended layer [Ag31 S3 (StBu)16…
The solvent plays an important role in a given chemical reaction. Since most reaction in nature occur in the mixed-solvent systems, a comprehensive principle for solvent optimization was required. By calculating the Hansen solubility parameters (HSP) distance Ra, we designed a model experiment to explore the influence…
Abstract A poly(glycerol monomethacrylate) (PGMA) macromolecular chain transfer agent has been utilized to polymerize benzyl methacrylate (BzMA) via reversible addition–fragmentation chain transfer (RAFT)-mediated aqueous emulsion polymerization. This formulation leads to the efficient formation of spherical diblock c…
ABSTRACT Polymeric nanocellular foams are broadly defined as having cell size below one micron. However, it is only when cell size reaches 100 nm or less that unique thermal conductivity, dielectric constant, optical, or mechanical properties are expected due to gas confinement in the cells or polymer confinement in t…
The coexistence of both electric and magnetic orders in some metal-organic frameworks (MOFs) has yielded a new class of multiferroics beyond inorganic materials. However, the coupling between two orders in multiferroic MOFs has not been convincingly verified yet. Here we present clear experimental evidences of cross c…
Abstract Material pitting from cavitation bubble collapse is investigated numerically including two-way fluid–structure interaction (FSI). A hybrid numerical approach which links an incompressible boundary element method (BEM) solver and a compressible finite difference flow solver is applied to capture non-spherical…
NiO nanoflakes are created with a simple hydrothermal method on 3D (three‐dimensional) graphene scaffolds grown on Ni foams by microwave plasma enhanced chemical vapor deposition (MPCVD). Such as‐grown NiO‐3D graphene hierarchical composites are then applied as monolithic electrodes for a pseudo‐supercapacitor applica…
MOF derived CeO2 showed a pseudocapacitance of 1204 F g(-1) at 0.2 A g(-1), far exceeding its theoretical capacitance (560 F g(-1)). The present study demonstrates that combination of a two-way strategy, controlled nano-architecture and redox active electrolyte additive, could potentially alleviate both low energy den…
The quantification and characterization of natural, engineered, and incidental nano- to micro-size particles are beneficial to assessing a nanomaterial's performance in manufacturing, their fate and transport in the environment, and their potential risk to human health. Single particle inductively coupled plasma mass…
In this particular study, several polymeric films composed of polyvinyl alcohol and ionic liquid modified clays were crosslinked in the presence of glutaraldehyde to develop a water filtration system. The goal was to create a functional, biodegradable, environment friendly filtration system in which water contaminants…
Over the course of this project, fundamental inquiry was carried out to investigate, understand and predict the effects of intensive variables, including the structural scale, on magnetostructural phase transitions in the model system of equiatomic FeRh. These transitions comprise simultaneous magnetic and structural…
Here we present the first report of a carbon-γ-Fe(2)O(3) nanoparticle composite of mesoporous carbon, bearing COOH- and phenolic OH- functional groups on its surface, a remarkable and magnetically separable adsorbent, for the radioactive material emitted by the Fukushima Daiichi nuclear power plant accident. Contamina…
Magnesium batteries are considered as an inexpensive and high energy density alternative to Li-ion batteries. One of these challenges in Mg batteries is the lack of rigid, inexpensive cell hardware to test new electrode materials and electrolyte systems. Therefore, a new electrochemical test cell design based on low c…
Plasma-induced non-equilibrium liquid chemistry is used to synthesize gold nanoparticles (AuNPs) without using any reducing or capping agents, since the development of new high technologies to obtain nanoscale inorganic compounds is currently relevant. The morphology and optical properties of the synthesized AuNPs are…
Both domestic and foreign scholars dealt with studying various aspects of corrosion degradation of steels of oil pipelines. At present, there are numerical-analytical methods for calculating stress intensity factors for cracks of various shapes in cylindrical bodies under loads, simulating the operational loads on the…