Materials Literature
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The authors present a numerical investigation into the magnetically ordered state of Ca${}_{2}$RuO${}_{4}$ and establish it as an excitonic antiferromagnet. While the excitonic character coexists with strong orbital polarization, spin-orbit coupling leads to some deviations from perfect orbital order and from a pure s…
A dispersive contour-path algorithm is newly introduced into the finite-difference time-domain method for the analysis of arbitrarily shaped dispersive media expressed by the Drude-Lorentz (DL) model. The frequency-dependent formulation is performed using the simple trapezoidal recursive convolution technique. A faste…
In this work, a ternary blend strategy based on PBDB-T and two small molecular acceptors (IDTT-OB and IDT-PDOT-C6 ) is demonstrated to simultaneously improve the photocurrent and reduce the voltage loss in organic solar cells (OSCs). The improved photocurrent is partially due to a broad absorption spectrum of the acti…
We use a bioinformatic description of amino acid dynamic properties, based on residue-specific average B factors, to construct a dynamics-based, large-scale description of a space of protein sequences. We examine the relationship between that space and an independently constructed, structure-based space comprising the…
Abstract The objective of this work is to prepare biodegradable films of corn starch, replacing a part of the distilled water used in the formulation of the filmogenic solution with an aqueous extract of Hibiscus sabdariffa L. (HSE) and evaluate its functional properties and antimicrobial capacity. The films are made…
This study presents theoretical insight into the mechanism of the CO2 reduction reaction (CO2RR) to formic acid (HCOOH) on Bi (0 1 2) surfaces in the presence of alkali metal cations (M+: Cs+, K+, and Li+) and/or halide anions (X−: Cl−, Br−, and I−) using density functional theory (DFT). The adsorption energy (Eads) a…
Bi 2 WO 6 is one of the simplest members of the versatile Aurivillius oxide family of materials. As an intriguing model system for Aurivillius oxides, BiVO 4 exhibits low water oxidation onset potentials (∼0.5–0.6 V RHE ) for driven solar water oxidation. Despite this, Bi 2 WO 6 also produces low photocurrents in comp…
Abstract A series of latent curing agents were developed by replacing the hydrogen atom on secondary amine in imidazole with methoxy polyethylene glycol maleate diesters via Michael addition reaction. Methoxy polyethylene glycol maleate diesters with different molecular weight also restrained the reactivity of tertiar…
We derive and study a microscopic spin Hamiltonian on a lattice for Rashba-coupled double exchange metals. The Hamiltonian consists of anisotropic interactions of the Dzyaloshinskii-Moriya and pseudodipolar form, in addition to the standard isotropic term. We validate the spin Hamiltonian by comparing results with tho…
Abstract Pristine, reduced, and alkylated graphene oxides are applied as lubricating additives in paraffin grease. It has revealed that their crystalline structure governs the tribological properties of grease for steel tribo-pair. The microstructural analyses of grease samples showed that a loose fiber network of soa…
Abstract Homogeneous Co/Mn/Br catalyzed aerobic oxidation of benzyl alcohol in acetic acid to benzaldehyde was performed in polytetrafluoroethylene microreactors operated under slug flow at temperatures up to 150°C and pressures up to 5 bar. Depending on the bubble velocity and length, a wetted or dewetted slug flow w…
The elucidation of mechanisms to modulate the properties of multifunctional electroactive, conductive, and magnetic porous materials is desirable to aid their future application. The synthesis and characterization of a two-dimensional (2D) mixed-valence metal–tetraoxolene coordination polymer containing a redox-active…
Titanium dioxide (TD) and graphene oxide (GO) were synthesized by sol-gel and improved Hummers method, respectively. This study shows the results of the incorporation through four different conditions (sol-gel, sol-gel and ultrasonic, annealed, and UV radiation, C1 to C4, respectively). It was observed that a homogene…
Abstract Propane oxidative dehydrogenation (ODH) is an energy-efficient approach to produce propylene. However, ODH suffers from low propylene selectivity due to a relatively higher activation barrier for propylene formation compared with that for further oxidation. In this work, calculations based on density function…
) in oleylamine, which serves as both solvent and ligand. We show first that the addition of phenyl ether or benzyl ether determines the composition and shape of the nanoparticles, which point to an adsorbate-controlled synthesis. The organic (ligand)/inorganic (nanoparticles) interface is characterized on the structu…
derivatives can be used as chemical fuels to control the geometry of the calix[4]arene scaffold in its cone conformation. It is shown that, under the action of the fuel, the cone calix[4]arene platform assumes a "locked" shape with two opposite aromatic rings strongly convergent and the other two strongly divergent ("…
Proteostasis declines with age, characterized by the accumulation of unfolded or damaged proteins. Recent studies suggest that proteins constituting pathological inclusions in neurodegenerative diseases also enter and accumulate in mitochondria. How unfolded proteins are managed within mitochondria remains unclear. He…
Rapid curing of epoxy foams at room temperature is critical to reducing energy consumption and processing time at the manufacturing sites. In this work, a novel ultra-accelerator was developed by mixing calcium carbonate with nitric acid, which acted as a blowing agent and remarkably stimulated foam hardening. Softwoo…
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In the present study, three types of bimetal composites, Al 6082 sleeve/Al 6082 core, Mg AZ31 sleeve/Mg AZ31 core and Al 6082 sleeve/Mg AZ31 core, were fabricated by drilling and assembling. The rule of mixtures (ROM) for the flow curves and yield strengths during compressive test were addressed. Our results show that…