Inversion of moments to retrieve joint probabilities in quantum sequential measurements

A sequence of moments obtained from statistical trials encodes a classical probability distribution. However, it is well known that an incompatible set of moments arises in the quantum scenario, when correlation outcomes associated with measurements on spatially separated entangled states are considered. This feature, viz., the incompatibility of moments with a joint probability distribution, is reflected in the violation of Bell inequalities. Here, we focus on sequential measurements on a single quantum system and investigate if moments and joint probabilities are compatible with each other. By considering sequential measurement of a dichotomic dynamical observable at three different time intervals, we explicitly demonstrate that the moments and the probabilities are inconsistent with each other. Experimental results using a nuclear magnetic resonance system are reported here to corroborate these theoretical observations, viz., the incompatibility of the three-time joint probabilities with those extracted from the moment sequence when sequential measurements on a single-qubit system are considered.

Scalar field visualization via extraction of symmetric structures

Identifying symmetry in scalar fields is a recent area of research in scientific visualization and computer graphics communities. Symmetry detection techniques based on abstract representations of the scalar field use only limited geometric information in their analysis. Hence they may not be suited for applications that study the geometric properties of the regions in the domain. On the other hand, methods that accumulate local evidence of symmetry through a voting procedure have been successfully used for detecting geometric symmetry in shapes. We extend such a technique to scalar fields and use it to detect geometrically symmetric regions in synthetic as well as real-world datasets. Identifying symmetry in the scalar field can significantly improve visualization and interactive exploration of the data. We demonstrate different applications of the symmetry detection method to scientific visualization: query-based exploration of scalar fields, linked selection in symmetric regions for interactive visualization, and classification of geometrically symmetric regions and its application to anomaly detection.

Network properties of decoys and CASP predicted models: a comparison with native protein structures

Protein structure space is believed to consist of a finite set of discrete folds, unlike the protein sequence space which is astronomically large, indicating that proteins from the available sequence space are likely to adopt one of the many folds already observed. In spite of extensive sequence-structure correlation data, protein structure prediction still remains an open question with researchers having tried different approaches (experimental as well as computational). One of the challenges of protein structure prediction is to identify the native protein structures from a milieu of decoys/models. In this work, a rigorous investigation of Protein Structure Networks (PSNs) has been performed to detect native structures from decoys/ models. Ninety four parameters obtained from network studies have been optimally combined with Support Vector Machines (SVM) to derive a general metric to distinguish decoys/models from the native protein structures with an accuracy of 94.11%. Recently, for the first time in the literature we had shown that PSN has the capability to distinguish native proteins from decoys. A major difference between the present work and the previous study is to explore the transition profiles at different strengths of non-covalent interactions and SVM has indeed identified this as an important parameter. Additionally, the SVM trained algorithm is also applied to the recent CASP10 predicted models. The novelty of the network approach is that it is based on general network properties of native protein structures and that a given model can be assessed independent of any reference structure. Thus, the approach presented in this paper can be valuable in validating the predicted structures. A web-server has been developed for this purpose and is freely available at http://vishgraph.mbu.iisc.ernet.in/GraProStr/PSN-QA.html.

Plasmonic tuning of photoluminescence from semiconducting quantum dot assemblies

We report tuning of photoluminescence enhancement and quenching from closed packed monolayers of cadmium selenide quantum dots doped with gold nanoparticles. Plasmon-mediated control of the emission intensity from the monolayers is achieved by varying the size and packing density of the quantum dots as well as the doping concentration of gold nanoparticles. We observe a unique packing density dependent crossover from enhancement to quenching and vice versa for fixed size of quantum dots and doping concentration of gold nanoparticles. We suggest that this behavior is indicative of a crossover from single particle to collective emission from quantum dots mediated by gold nanoparticles.

Lead-free piezoelectric system (Na0.5Bi0.5)TiO3-BaTiO3: Equilibrium structures and irreversible structural transformations driven by electric field and mechanical impact

The structure-property correlation in the lead-free piezoelectric (1 - x)(Na0.5Bi0.5)TiO3-(x)BaTiO3 has been systematically investigated in detail as a function of composition (0 < x <= 0.11), temperature, electric field, and mechanical impact by Raman scattering, ferroelectric, piezoelectric measurement, x-ray, and neutron powder diffraction methods. Although x-ray diffraction study revealed three distinct composition ranges characterizing different structural features in the equilibrium state at room temperature: (i) monoclinic (Cc) + rhombohedral (R3c) for the precritical compositions, 0 <= x <= 0.05, (ii) cubiclike for 0.06 <= x <= 0.0675, and (iii) morphotropic phase boundary (MPB) like for 0.07 <= x < 0.10, Raman and neutron powder diffraction studies revealed identical symmetry for the cubiclike and the MPB compositions. The cubiclike structure undergoes irreversible phase separation by electric poling as well as by pure mechanical impact. This cubiclike phase exhibits relaxor ferroelectricity in its equilibrium state. The short coherence length (similar to 50A degrees) of the out-of-phase octahedral tilts does not allow the normal ferroelectric state to develop below the dipolar freezing temperature, forcing the system to remain in a dipolar glass state at room temperature. Electric poling helps the dipolar glass state to transform to a normal ferroelectric state with a concomitant enhancement in the correlation length of the out-of-phase octahedral tilt.

Quantum entropic ambiguities: Ethylene

In a quantum system, there may be many density matrices associated with a state on an algebra of observables. For each density matrix, one can compute its entropy. These are, in general, different. Therefore, one reaches the remarkable possibility that there may be many entropies for a given state R. Sorkin (private communication)]. This ambiguity in entropy can often be traced to a gauge symmetry emergent from the nontrivial topological character of the configuration space of the underlying system. It can also happen in finite-dimensional matrix models. In the present work, we discuss this entropy ambiguity and its consequences for an ethylene molecule. This is a very simple and well-known system, where these notions can be put to tests. Of particular interest in this discussion is the fact that the change of the density matrix with the corresponding entropy increase drives the system towards the maximally disordered state with maximum entropy, where Boltzman's formula applies. Besides its intrinsic conceptual interest, the simplicity of this model can serve as an introduction to a similar discussion of systems such as colored monopoles and the breaking of color symmetry.

Tuning the parameters to establish Quenching and enhancement regimes in hybrid Gold nanoparticles and CdSe Quantum dots monolayer

The multi-component nanomaterials combine the individual properties and give rise to emergent phenomenon. Optical excitations in such hybrid nonmaterial's ( for example Exciton in semiconductor quantum dots and Plasmon in Metal nanomaterials) undergo strong weak electromagnetic coupling. Such exciton-plasmon interactions allow design of absorption and emission properties, control of nanoscale energy-transfer processes, and creation of new excitations in the strong coupling regime.This Exciton plasmon interaction in hybrid nanomaterial can lead to both enhancement in the emission as well as quenching. In this work we prepared close-packed hybrid monolayer of thiol capped CdSe and gold nanoparticles. They exhibit both the Quenching and enhancements the in PL emission.The systematic variance of PL from such hybrid nanomaterials monolayer is studied by tuning the Number ratio of Gold per Quantum dots, the surface density of QDs and the spectral overlap of emission spectrum of QD and absorption spectrum of Gold nanoparticles. Role of Localized surface Plasmon which not only leads to quenching but strong enhancements as well, is explored.

Non-Destructive Evaluation of Defects and Damage in Composite Materials and Structures

The mechanical behaviour of composite materials differs from that of conventional structural materials owing to their heterogeneous and anisotropic nature. Different types of defects and anomalies get induced in these materials during the fabrication process. Further, during their service life, the components made of composite materials develop different types of damage. The performance and life of such components is governed by the combined effect of all these defects and damage. While porosity, voids, inclusions etc., are some defects those can get induced during the fabrication of composites, matrix cracks, interface debonds, delaminations and fiber breakage are major types of service induced damage which are of concern. During the service life of components made of composites, one type of damage can grow and initiate another type of damage. For example, matrix cracks can gradually grow to the interface and initiate debonds. Interface debonds in a particular plane can lead to delaminations. Consequently, the combined effect of different types of distributed damage causes the failure of the component. A set of non-destructive evaluation (NDE) methods is well established for testing conventional metallic materials. Some of them can also be utilized for composite materials as they are, and in some cases with a little different approach or modification. Ultrasonics, Radiography, Thermography, Fiber Optics, Acoustic Emision Techniques etc., to name a few. Detection, evaluation and characterization of different types of defects and damage encountered in composite materials and structures using different NDE tools is discussed briefly in this paper.

Improved photovoltaic performance of CdSe/CdS/PbS quantum dot sensitized ZnO nanorod array solar cell

Single crystalline zinc oxide (ZnO) nanorod array has been used for the fabrication of CdSe/CdS/PbS/ZnO quantum dot sensitized solar cell (QDSSC). The ZnO nanorod array photoanodes are sensitized with consecutive layer of PbS, CdS and CdSe quantum dots by employing simple successive ion layer adsorption and reaction (SILAR) and chemical bath deposition (CBD) techniques. The performances of the QDSSCs are examined in detail using polysulfide electrolyte with copper sulfide (CuS) counter electrode. The combination of two successive layers of PbS with CdSe/CdS/ZnO shows an improved short circuit current density (12.223 mA cm(-2)) with a maximum power to conversion efficiency of 2.352% under 1 sun illumination. This enhancement is mainly attributed due to the better light harvesting ability of the PbS quantum dots and make large accumulation of photo-injected electrons in the conduction band of ZnO, and CdSe/CdS layers lower the recombination of photo-injected electrons with the electrolyte, these are well evidenced with the photovoltaic studies and electrochemical impedance spectroscopy. (C) 2013 Elsevier B.V. All rights reserved.

Note on high aspect-ratio SU-8 micromechanical structures using mask-less direct laser writing

We report high aspect-ratio micromechanical structures made of SU-8 polymer, which is a negative photoresist. Mask-less direct writing with 405 nm laser is used to pattern spin-cast SU-8 films of thickness of more than 600 um. As compared with X-ray lithography, which helps pattern material to give aspect ratios of 1:50 or higher, laser writing is a less expensive and more accessible alternative. In this work, aspect ratios up to 1:30 were obtained on narrow pillars and cantilever structures. Deep vertical patterning was achieved in multiple exposures of the surface with varying dosages given at periodic intervals of sufficient duration. It was found that a time lag between successive exposures at the same location helps the material recover from the transient changes that occur during exposure to the laser. This gives vertical sidewalls to the resulting structures. The time-lags and dosages were determined by conducting several trials. The micromechanical structures obtained with laser writing are compared with those obtained with traditional UV lithography as well as e-beam lithography. Laser writing gives not only high aspect ratios but also narrow gaps whereas e-beam can only give narrow gaps over very small depths. Unlike traditional UV lithography, laser writing does not need a mask. Furthermore, there is no adjustment for varying the dosage in traditional UV lithography. A drawback of this method compared to UV lithography is that the writing time increases. Some test structures as well as a compliant microgripper are fabricated.

Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile

FT-IR (4000-400 cm(-1)) and FT-Raman (4000-200 cm(-1)) spectral measurements on solid 2,6-dichlorobenzonitrile (2,6-DCBN) have been done. The molecular geometry, harmonic vibrational frequencies and bonding features in the ground state have been calculated by density functional theory at the B3LYP/6-311++G (d,p) level. A comparison between the calculated and the experimental results covering the molecular structure has been made. The assignments of the fundamental vibrational modes have been done on the basis of the potential energy distribution (PED). To investigate the influence of intermolecular hydrogen bonding on the geometry, the charge distribution and the vibrational spectrum of 2,6-DCBN; calculations have been done for the monomer as well as the tetramer. The intermolecular interaction energies corrected for basis set superposition error (BSSE) have been calculated using counterpoise method. Based on these results, the correlations between the vibrational modes and the structure of the tetramer have been discussed. Molecular electrostatic potential (MEP) contour map has been plotted in order to predict how different geometries could interact. The Natural Bond Orbital (NBO) analysis has been done for the chemical interpretation of hyperconjugative interactions and electron density transfer between occupied (bonding or lone pair) orbitals to unoccupied (antibonding or Rydberg) orbitals. UV spectrum was measured in methanol solution. The energies and oscillator strengths were calculated by Time Dependent Density Functional Theory (TD-DFT) and matched to the experimental findings. TD-DFT method has also been used for theoretically studying the hydrogen bonding dynamics by monitoring the spectral shifts of some characteristic vibrational modes involved in the formation of hydrogen bonds in the ground and the first excited state. The C-13 nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge independent atomic orbital (GIAO) method and compared with experimental results. Standard thermodynamic functions have been obtained and changes in thermodynamic properties on going from monomer to tetramer have been presented. (C) 2013 Elsevier B.V. All rights reserved.

Target reliability-based optimisation for internal seismic stability of reinforced soil structures

In this paper, an approach for target component and system reliability-based design optimisation (RBDO) to evaluate safety for the internal seismic stability of geosynthetic-reinforced soil (GRS) structures is presented. Three modes of failure are considered: tension failure of the bottom-most layer of reinforcement, pullout failure of the topmost layer of reinforcement, and total pullout failure of all reinforcement layers. The analysis is performed by treating backfill properties, geometric and strength properties of reinforcement as random variables. The optimum number of reinforcement layers and optimum pullout length needed to maintain stability against tension failure, pullout failure and total pullout failure for different coefficients of variation of friction angle of the backfill, design strength of the reinforcement and horizontal seismic acceleration coefficients by targeting various system reliability indices are proposed. The results provide guidelines for the total length of reinforcement required, considering the variability of backfill as well as seismic coefficients. One illustrative example is presented to explain the evaluation of reliability for internal stability of reinforced soil structures using the proposed approach. In the second illustration (the stability of five walls), the Kushiro wall subjected to the Kushiro-Oki earthquake, the Seiken wall subjected to the Chiba-ken Toho-Oki earthquake, the Ta Kung wall subjected to the Ji-Ji earthquake, and the Gould and Valencia walls subjected to Northridge earthquake are re-examined.

Electrostatic modulation of periodic potentials in a two-dimensional electron gas: from antidot lattice to quantum dot lattice

We use a dual gated device structure to introduce a gate-tuneable periodic potential in a GaAs/AlGaAs two dimensional electron gas (2DEG). Using only a suitable choice of gate voltages we can controllably alter the potential landscape of the bare 2DEG, inducing either a periodic array of antidots or quantum dots. Antidots are artificial scattering centers, and therefore allow for a study of electron dynamics. In particular, we show that the thermovoltage of an antidot lattice is particularly sensitive to the relative positions of the Fermi level and the antidot potential. A quantum dot lattice, on the other hand, provides the opportunity to study correlated electron physics. We find that its current-voltage characteristics display a voltage threshold, as well as a power law scaling, indicative of collective Coulomb blockade in a disordered background.

Role of pH controlled DNA secondary structures in the reversible dispersion/precipitation and separation of metallic and semiconducting single-walled carbon nanotubes

Single-stranded DNA (ss-DNA) oligomers (dA(20), d(C(3)TA(2))(3)C-3] or dT(20)) are able to disperse single-walled carbon nanotubes (SWNTs) in water at pH 7 through non-covalent wrapping on the nanotube surface. At lower pH, an alteration of the DNA secondary structure leads to precipitation of the SWNTs from the dispersion. The structural change of dA(20) takes place from the single-stranded to the A-motif form at pH 3.5 while in case of d(C(3)TA(2))(3)C-3] the change occurs from the single-stranded to the i-motif form at pH 5. Due to this structural change, the DNA is no longer able to bind the nanotube and hence the SWNT precipitates from its well-dispersed state. However, this could be reversed on restoring the pH to 7, where the DNA again relaxes in the single-stranded form. In this way the dispersion and precipitation process could be repeated over and over again. Variable temperature UV-Vis-NIR and CD spectroscopy studies showed that the DNA-SWNT complexes were thermally stable even at similar to 90 degrees C at pH 7. Broadband NIR laser (1064 nm) irradiation also demonstrated the stability of the DNA-SWNT complex against local heating introduced through excitation of the carbon nanotubes. Electrophoretic mobility shift assay confirmed the formation of a stable DNA-SWNT complex at pH 7 and also the generation of DNA secondary structures (A/i-motif) upon acidification. The interactions of ss-DNA with SWNTs cause debundling of the nanotubes from its assembly. Selective affinity of the semiconducting SWNTs towards DNA than the metallic ones enables separation of the two as evident from spectroscopic as well as electrical conductivity studies.

Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties

Chemical functionalization of various hydrocarbons, such as coronene, corannulene, and so forth, shows good promise in electronics applications because of their tunable optoelectronic properties. By using quantum chemical calculations, we have investigated the changes in the corannulene buckybowl structure, which greatly affect its electronic and optical properties when functionalized with different electron-withdrawing imide groups. We find that the chemical nature and position of functional groups strongly regulate the stacking geometry, -stacking interactions, and electronic structure. Herein, a range of optoelectronic properties and structure-property relationships of various imide-functionalized corannulenes are explored and rationalized in detail. In terms of carrier mobility, we find that the functionalization strongly affects the reorganization energy of corannulene, while the enhanced stacking improves hopping integrals, favoring the carrier mobility of crystals of pentafluorophenylcorannulene-5-monoimide. The study shows a host of emerging optoelectronic properties and enhancements in the charge-transport characteristics of functionalized corannulene, which may find possible semiconductor and electronics applications.