Materials Literature
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The ${({\text{SrTiO}}_{3})}_{m}/{({\text{SrVO}}_{3})}_{n}$ ${d}^{0}\text{\ensuremath{-}}{d}^{1}$ multilayer system is studied with first-principles methods through the observed insulator-to-metal transition with increasing thickness of the ${\text{SrVO}}_{3}$ layer. When correlation effects with reasonable magnitude a…
We perform an electronic structure study for cerium oxide homogeneously doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential ab initio methods, we explore the possibility of ferromagnetism as observed in recent experiments. Our results indi…
The objective of this study was to establish an effective therapy system for wound management. The present work describes preparation of metronidazole/serratiopeptidase loaded alginate microspheres by emulsification method. In vitro characterizations like particle size analysis, % yield, % encapsulation, and in vitro…
A detailed computational study of compositional segregation during growth of colloidal binary solid-solution crystals is presented. Using a comprehensive set of Metropolis Monte Carlo simulations, we probe the influence of colloid size, interaction strength, and interaction range on the segregation process. The result…
We report an investigation of nematic LCs formed from miscible mixtures of 4-cyano-4'-pentylbiphenyl (5CB) and 2-(2-[2-{2-(2,3-difluoro-4-{4-(4-trans-pentylcyclohexyl)-phenyl-phenoxy)ethoxy}ethoxy]ethoxy)ethanol (EG4-LC), the latter being a mesogen with a tetra(ethylene glycol) tail. Quantitative characterization of t…
Molecular dynamics simulations and instantaneous normal mode (INM) analysis of a fluid with core-softened pair interactions and waterlike liquid-state anomalies are performed to obtain an understanding of the relationship between thermodynamics, transport properties, and the potential energy landscape. Rosenfeld scali…
The Monte-Carlo neutral transport code 3D-GAPS is described. The code models impurity transport and deposition in remote areas, such as gaps between cells of castellated plasma-facing surfaces. A step-by-step investigation of the interplay of different processes that may influence the deposition inside gaps, namely pa…
First-principles calculations were performed to investigate the binding energies, geometric structures, and electronic properties of 4d transition metal (TM) (particularly, Ru), atoms, and clusters adsorbed outside/inside the single-walled or double-walled carbon nanotubes. The equilibrium adsorption structures of the…
Isometric pyrochlore, A 2 B 2 O 7, has been extensively studied as a phase for the incorporation of actinides because of its use as an inert matrix nuclear fuel and waste form. A critical issue is the effect of cation and anion disordering on the accumulation of radiation damage due to the alpha decay of actinides. Th…
The noble metal free perovskite-type BaFeO 3− x catalyst has been synthesized by a sol−gel method containing a small amount of spinel and carbonate. NO x is stored on both perovskite and carbonate, and the formed nitrate on the perovskite can be transferred to the neighboring carbonates to regenerate the storage sites…
AIMS: To investigate the effect of tea polyphenol (TP) and Hanseniaspora uvarum alone or in combination against Botrytis cinerea in grapes and to evaluate the possible mechanisms involved. METHODS AND RESULTS: TP alone was effective in controlling grey mould in grape at all concentrations. TP at 0.5 and 1.0% in combin…
A large variety of microporous polymer films can be prepared by the breath figure technique. Here, we report on its use for the formation of microporous zinc oxide films. Zinc acetylacetonate, a zinc oxide precursor, is either dissolved in a polymer solution that is cast at high humidity to form microporous films or i…
We present an innovative method to cover pure magnesium with protein monolayers by utilizing the OH termination of the oxide surface and silane coupling chemistry. The protein of interest was albumin. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) and X-ray photoelectron spectroscopy (XPS) were used to moni…
Toward the development of surfaces for the precise manipulation of proteins, this study explores the fabrication and protein-interactive behavior of a new type of surface containing extremely small (on the order of 10 nm or less) flat adhesive "patches" or islands embedded in and partially concealed by a protein-repel…
Magnesium fluoride particles with controllable size (from several nanometers to submicrometers) and morphology (spherical and cubic forms) were successfully prepared via liquid-phase synthesis. The particles were synthesized from the reaction of MgCl(2) and NH(4)F in an aqueous solution at 75 degrees C for 1 h under a…
Raman, Brillouin light, and x-ray scattering measurements have been carried out to characterize the low-frequency vibrational dynamics of the ${\text{SiO}}_{2}$ glass as function of its density. The obtained results demonstrate that while the distribution of the low-frequency states in the boson peak range is conserve…
For electrical conductance in polycrystalline metallic films and wires, the reflection coefficient of electrons at grain boundaries is explored and found to be proportional to the square root of the melting points of metals. As validated by available experimental results, this exploration enables classical models to t…
Molecular dynamics simulations of the Oeffner-Elliot model of germania (GeO(2)) are performed to identify nested regions of anomalous behavior in structural order, diffusivity, and pair entropy in the density-temperature plane, analogous to that seen in BeF(2), SiO(2), and H(2)O. The decreasing constraint of local tet…
The layered $\text{PbTe}:{\text{Bi}}_{2}{\text{Te}}_{3}$ intergrowth compound, ${\text{PbBi}}_{2}{\text{Te}}_{4}$, and related materials are investigated using first-principles calculations and Boltzmann transport theory. The electronic structures of these compounds are closely related to those of the end points, espe…
In many applications like photovoltaics, fuel cells, batteries, or interconnects in integrated circuits carbon nanotubes (CNTs) have the role of charge transport electrodes. The building of such devices requires an in situ growth of CNTs at temperatures where the structure or chemical composition of the functional mat…