Structural characteristics of 2'-O-(2-methoxyethyl)-modified nucleic acids from molecular dynamics simulations

The structure and physical properties of 2'-sugar substituted O -(2-methoxyethyl) (MOE) nucleic acids have been studied using molecular dynamics simulations. Nanosecond simulations on the duplex MOE[CCAACGTTGG]-r[CCAACGUUGG] in aqueous solution have been carried out using the particle mesh Ewald method. Parameters for the simulation have been developed from ab initio calculations on dimethoxyethyl fragments in a manner consistent with the AMBER 4.1 force field database. The simulated duplex is compared with the crystal structure of the self-complementary duplex d[GCGTATMOEACGC]2, which contains a single modification in each strand. Structural details from each sequence have been analyzed to rationalize the stability imparted by substitution with 2'- O -(2-methoxyethyl) side chains. Both duplexes have an A-form structure, as indicated by several parameters, most notably a C3' endo sugar pucker in all residues. The simulated structure maintains a stable A-form geometry throughout the duration of the simulation with an average RMS deviation of 2.0 A from the starting A-form structure. The presence of the 2' substitution appears to lock the sugars in the C3' endo conformation, causing the duplex to adopt a stable A-form geometry. The side chains themselves have a fairly rigid geometry with trans , trans , gauche +/- and trans rotations about the C2'-O2', O2'-CA', CA'-CB' and CB'-OC' bonds respectively.     

High Temperature Nanocomposite Through Engineered Synthesis of Hafnia Nano-Dispersoids in Hexagonal Mesoporous Silica

In this communication, we show a solution-based synthetic route that yields a dual-phase SiO₂-based ceramic–ceramic composite capable of retaining nano-structural features up to very high temperatures. The nanocomposite was produced by self-assembly of mesoporous silica using a non-ionic surfactant, and subsequent infiltration of the mesoporosity with a solution containing a high-temperature metal-oxide-based composition (HfO₂). The nanocomposite was consolidated and processed up to 1500°C.     

Elastic Properties of 4–6 nm-thick Glassy Carbon Thin Films

Glassy carbon is a disordered, nanoporous form of carbon with superior thermal and chemical stability in extreme environments. Freestanding glassy carbon specimens with 4–6 nm thickness and 0.5 nm average pore size were synthesized and fabricated from polyfurfuryl alcohol precursors. Elastic properties of the specimens were measured in situ inside a scanning electron microscope using a custom-built micro-electro-mechanical system. The Young’s modulus, fracture stress and strain values were measured to be about 62 GPa, 870 MPa and 1.3%, respectively; showing strong size effects compared to a modulus value of 30 GPa at the bulk scale. This size effect is explained on the basis of the increased significance of surface elastic properties at the nanometer length-scale.     

Evolutionary algorithm solution and KKT based optimality verification to multi-area economic dispatch

This paper is aimed at exploring the performance of the various evolutionary algorithms on multi-area economic dispatch (MAED) problems. The evolutionary algorithms such as the Real-coded Genetic Algorithm (RGA), Particle Swarm Optimization (PSO), Differential Evolution (DE) and Covariance Matrix Adapted Evolution Strategy (CMAES) are considered. To determine the efficiency and effectiveness of various EAs, they are applied to three test systems; including 4, 10 and 120 unit power systems are considered. The optimal results obtained using various EAs are compared with Nelder–Mead simplex (NMS) method and other relevant methods reported in the literature. To compare the performances of various EAs, statistical measures like best, mean, worst, standard deviation and mean computation time over 20 independent runs are taken. The simulation experiments reveal that CMAES algorithm performs better in terms of solution quality and consistency. Karush–Kuhn–Tucker (KKT) conditions are applied to the solutions obtained using EAs to verify optimality. It is found that the obtained results are satisfying the KKT conditions and confirm the optimality. Also, the effectiveness of KKT error based stopping criterion is demonstrated.     

Microwave synthesis of magnetoresistive La0.7Ba0.3MnO3 using inorganic precursors

We report here the use of inorganic precursors as good microwave absorbers, by virtue of its polarity and high dielectric constant, to synthesize high temperature stable rare earth manganite, La_0.7Ba_0.3MnO₃. Compared to other wet chemical methods, the oxides prepared by microwave assisted route give fine particle oxides (<30 nm) with effective BET surface area of 25 m²/g. Two factors contribute to the rapid synthesis of these high temperature phases. Firstly, the dielectric constant of the precursors employed increases the microwave power loss in the material and this leads to a local heating effect. Secondly decomposition of these precursors, lead to formation of finely divided oxides often accompanied by an exothermic reaction which provides the needed energy to effect the formation of the product. This method offers a new approach to employ inorganic precursors as starting materials to realize fast and effective reaction in microwave assisted material synthesis.     

Polymer Light-Emitting Diode Using a New Electrophosphorescent Cyclometalated Iridium Complex

A new iridium-based cyclometalated complex, namely bis (2-phenylpyridine-C², N') iridium (III) picolinate [(ppy)₂Ir(pic)] is synthesized and investigated as electrophosphorescent dopant in polymer-based organic light-emitting diodes. The photoluminescence emission from this complex is observed at 501 nm, with a shoulder at 526 nm. Poly(N-vinylcarbazole) (PVK) is used as host polymer and single-layer devices of PVK doped with (ppy)₂Ir(pic) complex are fabricated. Photoluminescence (PL) spectra of PVK films doped with different concentration of iridium complex were measured to study the possible energy transfer occurring between PVK to iridium complex. A predominant blue to a completely green shifted emission is observed when the doping concentration was increased from 0% to 5 wt%. Optical and atomic force microscopic images of the doped films indicate a smooth film formation when spin coated with chlorobenzene as a solvent as compared to chloroform. Electroluminescence spectra of ITO/PEDOT:PSS/PVK:(ppy)₂Ir(pic)/Al device resembles that of the PL spectra with emission at 507 nm and Commission Internationale de l'Eclairage (CIE) coordinates (0.29, 0.57).     

Cracking due to multiple indentations in silicon: effect of indentation spacing and relative orientations

The issue of multiple cracks in materials and their interaction is central in understanding the overall fracture behavior of materials. In the case of materials used in the microelectronics industry, indentation cracking has been extensively used for the measurement of fracture toughness due to its small sample size requirements as well as a relatively good correlation with values obtained from traditional fracture mechanics tests. The majority of these studies have focused on the fracture behavior of a single indent. The present study was aimed at understanding the effect of interaction between the cracks generated on Si from a pair of sequential indents as well as a set of four sequential indents placed at the corners of a square. The distance between the indents was varied from a level comparable to the crack size to a level where interaction could be ignored. This paper discusses the changes in the nature as well as the sizes of cracks due to interaction between the stress fields of the indents.