Materials Literature
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Four possible models for anhydrous calcium oxalate (COA) polymorphs have been investigated through ab initio quantum mechanical methods. Their structural properties, infrared and Raman spectra, and thermodynamic stability in the range of 0–800 K have been analyzed and compared. Along with the known β-COA structure, tw…
We present a coupled wave semiclassical theory to describe plasmonic enhancement effects in surface-enhanced femtosecond stimulated Raman scattering (SE-FSRS). A key result is that the plasmon enhanced fields which drive the vibrational equation of motion for each normal mode results in dispersive lineshapes in the SE…
Rutile titanium dioxide (TiO 2 ) (110)-(1 × 1) surfaces prepared in an ultrahigh vacuum (UHV) were transferred to humid environments and thereafter returned to UHV to be examined by the scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) techniques. STM images showed that hydroxyl groups ter…
The structural analysis of a peptide-based catalyst for the Baeyer-Villiger oxidation (BVO) is reported. This unique structure is then analyzed in the context of its previously documented facility to control selectivity (both enantioselectivity and migratory aptitude) in catalytic reactions. The effects of additives o…
A materials fabrication concept based on a fluid-construction strategy to create three-dimensional (3D) ZnO@ZnS-Ag active nanostructures at arbitrary position within confined microchannels to form an integrated microfluidic surface-enhanced Raman spectroscopy (SERS) system is presented. The fluid-construction process…
Abstract The corrosion inhibition behavior of an imidazoline derivative, namely, 2-undecyl- N -carboxymethyl- N -hydroxyethyl imidazoline (UHCI) for carbon steel in 4 wt.% citric acid solutions was characterized by weight loss method and electrochemical techniques in conjunction with X-ray photoelectron spectrometer (…
Nanocomposite coatings have evolved as corrosion-resistant materials to protect metals and alloys in various environments. The need for development of corrosion-resistant materials for mild steel in marine environment is still in demand. The CeO2–TiO2 nanocomposite powders were produced via hydrothermal synthesis and…
Across the world, a heavenly use of chemical fertilizer is major environmental issue in agricultural fields for sustainable growth of plants. Hence, the chemical fertilizers show adverse environmental effects in human life along with degrade the quality of soil fertility and polluting the water. So there is a need to…
This paper reports a large scale molecular dynamics (MD) simulation study of the wettability of a gold surface engraved with (hemi)spherical cavities. By increasing the depth of cavities, the contact angle (CA) of a water droplet on the surface was varied from a hydrophilic (69°) to a hydrophobic value (>109°). The no…
Significance This letter reports on the hydrophobicity and oleophilicity of open‐cell foams from polymer blends prepared by supercritical CO 2 . A typical bulk density of the foam is measured to be 0.05 g/cm 3 . The contact angle of the foam with water is determined to be 139.2°. The foam can selectively absorb the di…
Chronic dopamine (DA) monitoring is a critical enabling technology to identify the neural basis of human behavior. Carbon fiber microelectrodes (CFM), the current gold standard electrode for in vivo fast scan cyclic voltammetry (FSCV), rapidly loses sensitivity due to surface fouling during chronic neural testing. Per…
The effect of electron irradiation on the dynamic behavior of Fe atoms, embedded into monovacancy (Fe@MV) and divacancy (Fe@DV) defects in graphene, has been investigated using ab initio molecular dynamics. This study reveals the detailed mechanisms of transformation and migration of Fe@MV and Fe@DV defects in graphen…
Superhydrophobic foam ceramic materials can be used as distillation column internals, and surface wettability has a remarkable influence on column trays. There are no existing methods for industrial fabrication of superhydrophobic surfaces on foam ceramic materials. This paper presents a facile method for fabricating…
A facile, seed-less and one-pot method was developed for synthesis of gold nanoflowers with multiple tips through reduction of HAuCl 4 with deep eutectic solvent at room temperature. This solvent is eco-friendly, low-cost, non-toxic and biodegradable and can act as both reducing and shape-controlling agent. In this pr…
) (101) under ambient conditions. In conjunction with theory, we determined related surface structure around the active sites and tracked the evolution of oxygen vacancies under ultraviolet irradiation. We further found that unlike in vacuum, the surface oxygen vacancies, which dominate the surface reactivity, are str…
The high tunability of the density of states of graphene makes it an ideal probe of quantum transport in different regimes. In particular, the supercurrent that can flow through a nonsuperconducting (N) material connected to two superconducting (S) electrodes, crucially depends on the length of the N relative to the s…
Chiral resolution by preferential crystallization from a racemic or scalemic solution occurs by selective crystallization of a single enantiomer as a homochiral solid phase, known as a conglomerate. However, there is a prevailing perception that stable homochiral crystals are quite rare and are estimated to form in on…
TiO 2 powder was found to be polycrystalline with rutile system. TiO 2 films were deposited on quartz substrates by a sol–gel spin coating technique. X-ray diffraction and transmission electron microscope results have confirmed that the TiO 2 films have nanostructure nature. It is found the crystallite size increased…
Nontoxic, biocompatible nanodiamonds (ND) have recently been implemented in rational, systematic design of optimal therapeutic use in nanomedicines. However, hydrophilicity of the ND surface strongly influences structure and dynamics of biomolecules that restrict in situ applications of ND. Therefore, fundamental unde…
A simple solvothermal microwave irradiation (SMI) route was used first time for the preparation of pure and different concentrations of cobalt (Co) doped CuO nanocrystals. The structure, morphology and composition of the as-synthesized nanocrystals were investigated by X-ray powder diffraction (XRD), Field emission sc…