Partial rotation of the isopropyl group in the solid state: single-crystal-to-single-crystal phase transformation in a carvacrol derivative

A hitherto unseen rotation of the isopropyl group in the solid state, predicted to be forbidden based on theoretical investigations, is reported. This C-C rotation observed during the temperature dependent single-crystal-to-single-crystal transformation is attributed to the concomitant changes in molecular structure and intermolecular packing.

Hardness Alternation in alpha,omega-Alkanedicarboxylic Acids

The variation of hardness as a function of the number of carbon atoms in alpha,omega-alkanedicarboxylic acids, CNH2N-2O4 (4 <= N <= 9), was examined by recourse to nanoindentation on the major faces of single crystals. Hardness exhibits odd-even alternation, with the odd acids being softer and the even ones harder; the differences decrease with increasing chain length. These variations are similar to those seen for other mechanical, physical, and thermal properties of these diacids. The softness of odd acids is rationalized due to strained molecular conformations in them, which facilitate easier plastic deformation. Relationships between structural features, such as interplanar spacing, interlayer separation distance, molecular chain length, and signatures of the nanoindentation responses, namely, discrete displacement bursts, were also examined. Shear sliding of molecular layers past each other during indentation is key to the mechanism for plastic deformation in these organic crystals.

Spotting 2D atomic layers on aluminum nitride thin films

Substrates for 2D materials are important for tailoring their fundamental properties and realizing device applications. Aluminum nitride (AIN) films on silicon are promising large-area substrates for such devices in view of their high surface phonon energies and reasonably large dielectric constants. In this paper epitaxial layers of AlN on 2 `' Si wafers have been investigated as a necessary first step to realize devices from exfoliated or transferred atomic layers. Significant thickness dependent contrast enhancements are both predicted and observed for monolayers of graphene and MoS2 on AlN films as compared to the conventional SiO2 films on silicon, with calculated contrast values approaching 100% for graphene on AlN as compared to 8% for SiO2 at normal incidences. Quantitative estimates of experimentally measured contrast using reflectance spectroscopy show very good agreement with calculated values. Transistors of monolayer graphene on AlN films are demonstrated, indicating the feasibility of complete device fabrication on the identified layers.

Active Power Decoupling with Reduced Converter Stress for Single-Phase Power Conversion and Interfacing

Single-phase DC/AC power electronic converters suffer from pulsating power at double the line frequency. The commonest practice to handle the issue is to provide a huge electrolytic capacitor for smoothening out the ripple. But, the electrolytic capacitors having short end of lifetimes limit the overall lifetime of the converter. Another way of handling the ripple power is by active power decoupling (APD) using the storage devices and a set of semiconductor switches. Here, a novel topology has been proposed implementing APD. The topology claims the benefit of 1) reduced stress on converter switches 2) using smaller capacitance value thus alleviating use of electrolytic capacitor in turn improving the lifetime of the converter. The circuit consists of a third leg, a storage capacitor and a storage inductor. The analysis and the simulation results are shown to prove the effectiveness of the topology.

Local structure of boundary layer transition in experiments with a single streamwise vortex

Transition induced by an isolated streamwise vortex embedded in a flat plate boundary layer was studied experimentally. The vortex was created by a gentle hill with a Gaussian profile that spanned on half of the width of a flat plate mounted in a low turbulence wind tunnel. PIV and hot-wire anemometry data were taken. Transition occurs as a non-inclined shear layer breaks up into a sequence of vortices, close to the boundary layer edge. The passing frequency of these vortices scales with square of the freestream velocity, similar to that in single-roughness induced transition. Quadrant analysis of streamwise and wall-normal velocity fluctuations show large ejection events in the outer layer. (C) 2015 Elsevier Inc. All rights reserved.

Single-step, size-controlled synthesis of colloidal silver nanoparticles stabilized by octadecylamine

A single step process for the synthesis of size-controlled silver nanoparticles has been developed using a bifunctional molecule, octadecylamine (ODA). Octadecylamine complexes to Ag+ ions electrostatically, reduce them, and subsequently stabilizes the nanoparticles thus formed. Hence, octadecylamine simultaneously functions as both a reducing and a stabilizing agent. The amine-capped nanoparticles can be obtained in the form of dry powder, which is readily redispersible in aqueous and organic solvents. The particle size, and the nucleation and growth kinetics of silver nanoparticles could be tuned by varying the molar ratio of ODA to AgNO3. The UV-vis spectra of nanoparticles prepared with different concentrations of ODA displayed the well-defined plasmon band with maximum absorption around 425 nm. The formation of silver metallic nanoparticles was confirmed by their XRD pattern. The binding of ODA molecule on the surface of silver has been studied by FT-IR and NMR spectroscopy. The formation of well-dispersed spherical Ag nanoparticles has been confirmed by TEM analysis. The particle size and distribution are found to be dependent on the molar concentration of the amine molecule. Open aperture z-scans have been performed to measure the nonlinearity of Ag nanoparticles. (C) 2015 Published by Elsevier B.V.

Sulfurization of sputtered Ag-In precursors for AgInS2 solar cell absorber layers

Silver indium sulfide (AgInS2) thin films are deposited by sequential sputtering of metallic precursor Ag/In] followed by sulfurization. Effect of substrate temperature (Tsub) during sulfurization process on the film growth is studied by varying the substrate temperature from 350 to 500 degrees C. Films prepared above 350 degrees C showed a mixture of orthorhombic and tetragonal phases of AgInS2 with tetragonal phase being dominant. Better crystalline, nearly stoichiometric and p-type films are obtained at a substrate temperature of 500 degrees C. The characteristic A(1) mode of AgInS2 chalcopyrite structure is observed in the Raman spectra at 274 cm(-1) for the films prepared above 350 degrees C. The grain size of the film increases from 489 to 895 nm with the increase in substrate temperature. The binding energies of the constituent elements are determined using XPS. The band gap of AgInS2 films is in the range of 1.64-1.92 eV and the absorption coefficient is found to be >10(4) cm(-1). Preliminary studies on the AgInS2/ZnS solar cell showed an efficiency of 0.3%. (C) 2015 Elsevier B.V. All rights reserved.

Many-Body Localization in the Presence of a Single-Particle Mobility Edge

In one dimension, noninteracting particles can undergo a localization-delocalization transition in a quasiperiodic potential. Recent studies have suggested that this transition transforms into a many-body localization (MBL) transition upon the introduction of interactions. It has also been shown that mobility edges can appear in the single particle spectrum for certain types of quasiperiodic potentials. Here, we investigate the effect of interactions in two models with such mobility edges. Employing the technique of exact diagonalization for finite-sized systems, we calculate the level spacing distribution, time evolution of entanglement entropy, optical conductivity, and return probability to detect MBL. We find that MBL does indeed occur in one of the two models we study, but the entanglement appears to grow faster than logarithmically with time unlike in other MBL systems.

Chemical Shifts to Metabolic Pathways: Identifying Metabolic Pathways Directly from a Single 2D NMR Spectrum

Identifying cellular processes in terms of metabolic pathways is one of the avowed goals of metabolomics studies. Currently, this is done after relevant metabolites are identified to allow their mapping onto specific pathways. This task is daunting due to the complex nature of cellular processes and the difficulty in establishing the identity of individual metabolites. We propose here a new method: ChemSMP (Chemical Shifts to Metabolic Pathways), which facilitates rapid analysis by identifying the active metabolic pathways directly from chemical shifts obtained from a single two-dimensional (2D) C-13-H-1] correlation NMR spectrum without the need for identification and assignment of individual metabolites. ChemSMP uses a novel indexing and scoring system comprised of a ``uniqueness score'' and a ``coverage score''. Our method is demonstrated on metabolic pathways data from the Small Molecule Pathway Database (SMPDB) and chemical shifts from the Human Metabolome Database (HMDB). Benchmarks show that ChemSMP has a positive prediction rate of >90% in the presence of deduttered data and can sustain the same at 60-70% even in the presence of noise, such as deletions of peaks and chemical shift deviations. The method tested on NMR data acquired for a mixture of 20 amino acids shows a success rate of 93% in correct recovery of pathways. When used on data obtained from the cell lysate of an unexplored oncogenic cell line, it revealed active metabolic pathways responsible for regulating energy homeostasis of cancer cells. Our unique tool is thus expected to significantly enhance analysis of NMIR-based metabolomics data by reducing existing impediments.

Efficient and practical synthesis of modular chiral beta-organochalcogeno amines, ArYCH2CH(R)NH2, and single crystal structures of (S) - MsOCH2CH(Bz)NH3+ center dot Cl- and (R)-MsOCH2CH(Ph)NH3+ center dot Cl-

Modular chiral I3-organochalcogeno amines, ArYCH2CH(R)NH2 (4a-4g) where R = Me, Bz, Ph; and ArY = PhS, BzSe and 4-MeOC6H4Te respectively have been synthesized and characterized. Compounds 4a-4g were synthesized (Method II) from chiral aminoalkyl 13-methanesulfonate hydrochlorides, MsOCH2CH(R)NH3+ center dot Cl- (2a-2c) through nucleophilic displacement of MsO- with organochalcogenolate (ArY-). In another attempt (Method I) chiral beta-organotelluro amines (4a-4c) were prepared by deprotection of chiral N-boc I3-organotelluro amides, 4-MeOC6H4TeCH2CH(R)NH-Boc (3a-3c), which in turn, 13,-,1 were made from chiral N-boc 13-methanesulfonate amides (la-lc) and ArTeNa. 1H, and FTIR spectra of all the compounds (3a-3c and 4a-4g) were characteristic. The composition of 3a-3c was determined by elemental analysis. The a]TD values of 3b-3c and 4a-4g were determined. The single crystal structures of (S)-2b and (R)-2c were determined by X-Ray diffraction studies. Both (S)-2b and (R)2c were crystallized in orthorhombic system and the Flack parameter x was found 0.08(12) and 0.00(2) respectively. The crystal of (S)-2b contain two asymmetric units with gauche (A) and staggered (B) conformations. There are NH Cl-, NH-O and CH-O intra and intermolecular secondary interactions in (S)-2b and (R)-2c resulting in supramolecular structures. (C) 2015 Elsevier By. All rights reserved.

Microhardness Studies of Vapour Grown Tin (II) Sulfide Single Crystals

Earth abundant tin sulfide (SnS) has attracted considerable attention as a possible absorber material for low-cost solar cells due to its favourable optoelectronic properties. Single crystals of SnS were grown by physical vapour deposition (PVD) technique. Microindentation studies were carried out on the cleaved surfaces of the crystals to understand their mechanical behaviour. Microhardness increased initially with the load, giving sharp maximum at 15 g. Quenching effect has increased the microhardness, while annealing reduced the microhardness of grown crystals. The hardness values of as-grown, annealed and quenched samples at 15 g load are computed to be 99.69, 44.52 and 106.29 kg/mm(2) respectively. The microhardness of PVD grown crystals are high compared to CdTe, a leading low-cost PV material. The as-grown faces are found to be fracture resistant.

Size Effects on Strength in the Transition from Single-to-Polycrystalline Behavior

During the transition from single crystalline to polycrystalline behavior, the available data show the strength increasing or decreasing as the number of grains in a cross section is reduced. Tensile experiments were conducted on polycrystalline Ni with grain sizes (d) between 16 and 140 mu m and varying specimen thickness (t), covering a range of lambda (-t/d) between similar to 0.5 and 20. With a decrease in lambda, the data revealed a consistent trend of strength being independent of lambda at large lambda, an increase in strength, and then a decrease in strength. Microstructural studies revealed that lower constraints enabled easier rotation of the surface grains and texture evolution, independent of the specimen thickness. In specimen interiors, there was a greater ease of rotation in thinner samples. Measurements of misorientation deviations within grains revealed important differences in the specimen interiors. A simple model is developed taking into account the additional geometrically necessary dislocations due to variations in the behavior of surface and interior grains, leading to additional strengthening. A suitable combination of this strengthening and surface weakening can give rise to wide range of possibilities with a decrease in lambda, including weakening, strengthening, and strengthening and weakening.

Functional roles of N-terminal and C-terminal domains in the overall activity of a novel single-stranded DNA binding protein of Deinococcus radiodurans

Single-stranded DNA binding protein (Ssb) of Deinococcus radiodurans comprises N- and C-terminal oligonucleotide/oligosaccharide binding (OB) folds connected by a beta hairpin connector. To assign functional roles to the individual OB folds, we generated three Ssb variants: Ssb(N) (N-terminal without connector), Ssb(NC) (N-terminal with connector) and Ssb(C) (C-terminal), each harboring one OB fold. Both Ssb(N) and Ssb(NC) displayed weak single-stranded DNA (ssDNA) binding activity, compared to the full-length Ssb (Ssb(FL)). The level of ssDNA binding activity displayed by SsbC was intermediate between Ssb(FL) and Ssb(N). Ssb(C) and Ssb(FL) predominantly existed as homo-dimers while Ssb(NC)/Ssb(N) formed different oligomeric forms. In vitro, Ssb(NC) or Ssb(N) formed a binary complex with Ssb(C) that displayed enhanced ssDNA binding activity. Unlike Ssb(FL), Ssb variants were able to differentially modulate topoisomerase-I activity, but failed to stimulate Deinococcal RecA-promoted DNA strand exchange. The results suggest that the C-terminal OB fold is primarily responsible for ssDNA binding. The N-terminal OB fold binds weakly to ssDNA but is involved in multimerization. (C) 2015 The Authors. Published by Elsevier B.V. on behalf of the Federation of European Biochemical Societies. This is an open access article under the CC BY-NC-ND license.

Instabilities in unsteady boundary layers with reverse flow

Instabilities arising in unsteady boundary layers with reverse flow have been investigated experimentally. Experiments are conducted in a piston driven unsteady water tunnel with a shallow angle diffuser placed in the test section. The ratio of temporal (Pi(t)) to spatial (Pi(x)) component of the pressure gradient can be varied by a controlled motion of the piston. In all the experiments, the piston velocity variation with time is trapezoidal consisting of three phases: constant acceleration from rest, constant velocity and constant deceleration to rest. The adverse pressure gradient (and reverse flow) are due to a combination of spatial deceleration of the free stream in the diffuser and temporal deceleration of the free stream caused by the piston deceleration. The instability is usually initiated with the formation of one or more vortices. The onset of reverse flow in the boundary layer, location and time of formation of the first vortex and the subsequent flow evolution are studied for various values of the ratio Pi(x) (Pi(x) + Pi(t)) for the bottom and the top walls. Instability is due to the inflectional velocity profiles of the unsteady boundary layer. The instability is localized and spreads to the other regions at later times. At higher Reynolds numbers growth rate of instability is higher and localized transition to turbulence is observed. Scalings have been proposed for initial vortex formation time and wavelength of the instability vortices. Initial vortex formation time scales with convective time, delta/Delta U, where S is the boundary layer thickness and Delta U is the difference of maximum and minimum velocities in the boundary layer. Non-dimensional vortex formation time based on convective time scale for the bottom and the top walls are found to be 23 and 30 respectively. Wavelength of instability vortices scales with the time averaged boundary layer thickness. (C) 2015 Elsevier Masson SAS. All rights reserved.