Materials Literature
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We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics simulations. Suitability for realistic system simulations requires that the OF-KE…
Functionalized porphyrins at meso- and β-positions with different carboxylic acid groups were prepared to investigate electronic and photovoltaic properties as dye-sensitized nanocrystalline-TiO 2 solar cells. The electronic structures of the porphyrin macrocyclic core are strongly coupled with olefinic side chains so…
The present study investigates the economical production of bacterial cellulose (BC) byGluconacetobacter subsp. Xylinus (ATCC 10245) in 250 ml Erlenmeyer flasks cultivated under static conditions. The fermentation media used contained food industrial by-product liquors, such as black strap molasses solution and corn s…
Nanocontainers with a shell possessing controlled release properties can be used to fabricate a new family of active coatings that can respond quickly to changes in the coating environment or the coating's integrity. The release of corrosion inhibitors encapsulated within nanocontainers is triggered by the corrosion p…
(6S)-3-Methylene-6-methyl-1,4-dioxane-2,5-dione was synthesized from L-lactide and used as the dienophile to prepare spiro[6-methyl-1,4-dioxane-2,5-dione-3,2'-bicyclo[2.2.1]hept[5]ene] via an exoselective and diastereofacial-selective Diels-Alder reaction. Polymerizations of this bifunctional lactide derivative were s…
Effect of energetic disorder on charge carrier transport in organic materials has been reexamined. A reliable method for mobility calculation and subsequent evaluation of relevant disorder parameters has been discussed. This method is well suited for a direct calculation of the magnitude of dipolar disorder $σ_\textrm…
The mean-first-passage-times (MFPTs) for a vacancy that diffuses (via one- and six-jump cycles) in a two dimensional ordered binary alloy are evaluated using the properties of random walks on networks. We investigate the effect of temperature and relative barrier height on the ratio between the MFPTs of the two cycles…
We describe recent computational and experimental studies on the corrosion properties of metallic coatings that can be tailored (tuned) to deliver up to three corrosion-inhibiting functions to an underlying substrate. Attributes are tuned by a selection of alloy compositions and nanostructures, ideally in alloy system…
Many advanced oxidation technologies have been developed to remove ammonia in wastewater. All these technologies have one common characteristic, that is, the removal processes involve OH radical (*OH). In this research work, H2O2 was selected as *OH precursor. The removal of ammonia under 253.7 nm irradiation from low…
The breakdown of a protective passive film leading to accelerated dissolution at localized sites is an important practical issue and a vexing scientific problem. The small dimensions, short timescale, and dynamic interplay between a heterogeneous surface and changing potential and solution concentration gradients comp…
Multiple P or S hot ion implantation to diamond substrates was performed at 800°C. Optical absorption spectra indicated that instantaneous annealing during hot ion implantation occurs. Temperature dependence of resistance demonstrated that a P as-implanted sample using a homoepitaxial diamond film substrate emerges a…
Some nanoparticles, such as quantum dots (QDs), are widely used in the biological and biomedical fields due to their unique optical properties. However, little is currently known about the interaction between these nanoparticles and biomolecules. Herein, we systemically investigated the interaction between chaperonin…
Abstract Macroporous silicon layers with randomly distributed vertical cylindrical pores of average diameter 120 nm were fabricated on selected areas on a p + (resistivity 5 mΩcm) silicon substrate by anodization in HF x ethanol solution. The thickness of the layers was 50 μm and they are intended for use as RF isolat…
Abstract Cyclic voltammetry, chronoamperometry, UV‐vis absorption spectroscopy, fluorescence spectroscopy, FTIR spectroscopy, and AFM techniques have been employed to investigate pyronin Y thin films formed on Au(111) substrates by electrochemical oxidation of pyronin Y monomer. The medium used in the electropolymeriz…
This thesis describes work performed on a novel form of surface-micromachining, called self-sacrificial surface-micromachining, and an poly(methyl methacrylate) (PMMA) as both the structural and the sacrificial materials. PMMA is a common material in microfabrication processes, as it is an important resist material fo…
The paradigm for singular continuous spectra in symbolic dynamics and in mathematical diffraction is provided by the Thue-Morse chain, in its realisation as a binary sequence with values in $\{\pm 1\}$. We revisit this example and derive a functional equation together with an explicit form of the corresponding singula…
Almost monodisperse ZnS microspheres have been synthesized on a large scale by a hydrothermal route, in which tungstosilicate acid (TSA) was used as a soft template. By controlling the reaction conditions, such as reaction temperature, pH value of the solutions, and the reaction medium, almost monodisperse microsphere…
Dense multiferroic YMn 2 O 5 ceramics with a single orthorhombic phase are quite difficult to prepare because the orthorhombic phase decomposes at about 1180°C. In this study, spark plasma sintering (SPS) was investigated to synthesize YMn 2 O 5 ceramics. The sample sintered at 900°C for 5 min by SPS consisted of the…
Abstract The tensile properties of hexachiral honeycomb made of shape memory alloy (SMA) material are modelled and verified experimentally at different tensile loading and ambient temperature conditions. The numerical models describe the temperature‐pseudoelastic behaviour of the shape memory alloy materials constitut…
Water-dispersible polyelectrolyte multilayers (PEM) were obtained by layer-by-layer assembly of poly(allylamine hydrochloride) (PAH) and poly(sodium 4-styrene sulfonate) (PSS) on water-soluble poly(ethylene glycol)- graft-multiwalled carbon nanotubes (PEG- g-MWNTs), and their structures were investigated using solutio…