Dispersion of polymer grafted nanoparticles in polymer nanocomposite films: Insights from surface x-ray scattering and microscopy

Dispersion of nanoparticles in polymer nanocomposite films determines the application potential of these systems as novel materials with unique physical properties. Grafting polymers to, mostly inorganic, nanoparticles has been suggested as an effective strategy to enhance dispersion and hence the efficacy of materials. In this review, we discuss the various parameters which control dispersion of polymer grafted nanoparticles in polymer nanocomposite films. We discuss how surface x-ray scattering and microscopy can provide complementary and unique information in thin polymer nanocomposite films to unravel the subtle interplay of entropic and surface interactions, mediated by confinement, that leads to enhanced dispersion of the nanoparticles in these films. (C) 2014 AIP Publishing LLC.

Flux Transport Dynamos: From Kinematics to Dynamics

Over the past several decades, Flux-Transport Dynamo (FTD) models have emerged as a popular paradigm for explaining the cyclic nature of solar magnetic activity. Their defining characteristic is the key role played by the mean meridional circulation in transporting magnetic flux and thereby regulating the cycle period. Most FTD models also incorporate the so-called Babcock-Leighton (BL) mechanism in which the mean poloidal field is produced by the emergence and subsequent dispersal of bipolar active regions. This feature is well grounded in solar observations and provides a means for assimilating observed surface flows and fields into the models in order to forecast future solar activity, to identify model biases, and to clarify the underlying physical processes. Furthermore, interpreting historical sunspot records within the context of FTD models can potentially provide insight into why cycle features such as amplitude and duration vary and what causes extreme events such as Grand Minima. Though they are generally robust in a modeling sense and make good contact with observed cycle features, FTD models rely on input physics that is only partially constrained by observation and that neglects the subtleties of convective transport, convective field generation, and nonlinear feedbacks. Here we review the formulation and application of FTD models and assess our current understanding of the input physics based largely on complementary 3D MHD simulations of solar convection, dynamo action, and flux emergence.

High-Temperature Deformation Processing Map Approach for Obtaining the Desired Microstructure in a Multi-component (Ni-Ti-Cu-Fe) Alloy

An equiatomic NiTiCuFe multi-component alloy with simple body-centered cubic (bcc) and face-centered cubic solid-solution phases in the microstructure was processed by vacuum induction melting furnace under dynamic Ar atmosphere. High-temperature uniaxial compression experiments were conducted on it in the temperature range of 1073 K to 1303 K (800 degrees C to 1030 degrees C) and strain rate range of 10(-3) to 10(-1) s(-1). The data generated were analyzed with the aid of the dynamic materials model through which power dissipation efficiency and instability maps were generated so as to identify the governing deformation mechanisms that are operative in different temperature-strain rate regimes with the aid of complementary microstructural analysis of the deformed specimens. Results indicate that the stable domain for the high temperature deformation of the multi-component alloy occurs in the temperature range of 1173 K to 1303 K (900 degrees C to 1030 degrees C) and (epsilon) over dot range of 10(-3) to 10(-1.2) s(-1), and the deformation is unstable at T = 1073 K to 1153 K (800 degrees C to 880 degrees C) and (epsilon) over dot = 10(-3) to 10(-1.4) s(-1) as well as T = 1223 K to 1293 K (950 degrees C to 1020 degrees C) and (epsilon) over dot = 10(-1.4) to 10(-1) s(-1), with adiabatic shear banding, localized plastic flow, or cracking being the unstable mechanisms. A constitutive equation that describes the flow stress of NiTiCuFe multi-component alloy as a function of strain rate and deformation temperature was also determined. (C) The Minerals, Metals & Materials Society and ASM International 2015

Fracture in metallic glasses: mechanics and mechanisms

Significant progress in understanding the mechanical behavior of metallic glasses (MGs) was made over the past decade, particularly on mechanisms of plastic deformation. However, recent research thrust has been on exploring the mechanics and physics of fracture. MGs can be very brittle with K-Ic values similar to silicate glasses and ceramics or very tough with K-Ic akin to high toughness crystalline metals. Even the tough MGs can become brittle with structural relaxation following annealing at temperatures close to glass transition temperature (T-g). Detailed experimental studies coupled with complementary numerical simulations of the recent past have provided insights on the micromechanisms of failure as well as nature of crack tip fields, and established the governing fracture criteria for ductile and brittle glasses. In this paper, the above advances are reviewed and outstanding issues in the context of fracture of amorphous alloys that need to be resolved are identified.

Evaluation of anti-obesity activities of ethanolic extract of Terminalia paniculata bark on high fat diet-induced obese rats

Background: The prevalence and severity of obesity and associated co-morbidities are rapidly increasing across the world. Natural products-based drug intervention has been proposed as one of the crucial strategies for management of obesity ailments. This study was designed to investigate the anti-obesity activities of ethanolic extract of Terminalia paniculata bark (TPEE) on high fat diet-induced obese rats. Methods: LC-MS/MS analysis was done for ethanolic extract of T. paniculata bark. Male Sprague-Dawley (SD) rats were randomly divided into six groups of six each, normal diet fed (NC), high fat diet-fed (HFD), HFD+ orlistat (standard drug control) administered, and remaining three groups were fed with HFD + TPEE in different doses (100,150 and 200 mg/kg b. wt). For induction of obesity rats were initially fed with HFD for 9 weeks, then, (TPEE) was supplemented along with HFD for 42 days. Changes in body weight, body composition, blood glucose, insulin, tissue and serum lipid profiles, atherogenic index, liver markers, and expression of adipogenesis-related genes such as leptin, adiponectin, FAS, PPARgamma, AMPK-1alpha and SREBP-1c, were studied in experimental rats. Also, histopathological examination of adipose tissue was carried out. Results: Supplementation of TPEE reduced significantly (P < 0.05) body weight, total fat, fat percentage, atherogenic index, blood glucose, insulin, lipid profiles and liver markers in HFD-fed groups, in a dose-dependent manner. The expression of adipogenesis-related genes such as Leptin, FAS, PPARgamma, and SREBP-1c were down regulated while Adiponectin and AMPK-1alpha were up regulated in TPEE + HFD-fed rats. Furthermore, histopathological examination of adipose tissue revealed the alleviating effect of TPEE which is evident by reduced size of adipocytes. Conclusions: Together, the biochemical, histological and molecular studies unambiguously demonstrate the potential anti adipogenic and anti obesity activities of TPEE promoting it as a formidable candidate to develop anti obesity drug.

Exploring CP violation in the MSSM

We explore the prospects for observing CP violation in the minimal supersymmetric extension of the Standard Model (MSSM) with six CP-violating parameters, three gaugino mass phases and three phases in trilinear soft supersymmetry-breaking parameters, using the CPsuperH code combined with a geometric approach to maximise CP-violating observables subject to the experimental upper bounds on electric dipole moments. We also implement CP-conserving constraints from Higgs physics, flavour physics and the upper limits on the cosmological dark matter density and spin-independent scattering. We study possible values of observables within the constrained MSSM (CMSSM), the non-universal Higgs model (NUHM), the CPX scenario and a variant of the phenomenological MSSM (pMSSM). We find values of the CP-violating asymmetry A(CP) in b -> s gamma decay that may be as large as 3 %, so future measurements of ACP may provide independent information about CP violation in the MSSM. We find that CP-violating MSSM contributions to the B-s meson mass mixing term Delta M-Bs are in general below the present upper limit, which is dominated by theoretical uncertainties. If these could be reduced, Delta M-Bs could also provide an interesting and complementary constraint on the six CP-violating MSSM phases, enabling them all to be determined experimentally, in principle. We also find that CP violation in the h(2,3)tau(+)tau(-) and h(2,3) (t) over bart couplings can be quite large, and so may offer interesting prospects for future pp, e(+) e(-), mu(+) mu(-) and gamma gamma colliders.

BIMODAL NANOINDENTATION RESPONSE OF THE (001) FACE IN CRYSTALLINE SODIUM SACCHARIN DIHYDRATE

The nanoindentation response of the (001) face of sodium saccharin dihydrate is examined. The structure can be demarcated into regular and irregular regions or domains. The regular domains have solid-like and the irregular ones have liquid-like characteristics. Therefore, these domains impart a microstructure to the crystal. The indent face (001) is prominently developed in this crystal and unambiguously presents the regular and irregular regions to nanoindention. Average values of elastic modulus and hardness show a distinct bimodal mechanical response. Such a response has been observed in the case of intergrown polymorphs of aspirin and felodipine. We examine two possible reasons as to why the responses could be for bimodal in this crystal. The first possibility could be that the two domains correspond to regions of the original dihydrate and a lower hydrate that is obtained by the loss of some water. The second possibility could be that these responses correspond to regular and irregular regions in the structure. Nanoindentation is a very useful technique in the characterization of molecular solids, as a complementary technique to X-ray crystallography, because it samples different length scales.

De-DUFing the DUFs: Deciphering distant evolutionary relationships of Domains of Unknown Function using sensitive homology detection methods

Background: In the post-genomic era where sequences are being determined at a rapid rate, we are highly reliant on computational methods for their tentative biochemical characterization. The Pfam database currently contains 3,786 families corresponding to ``Domains of Unknown Function'' (DUF) or ``Uncharacterized Protein Family'' (UPF), of which 3,087 families have no reported three-dimensional structure, constituting almost one-fourth of the known protein families in search for both structure and function. Results: We applied a `computational structural genomics' approach using five state-of-the-art remote similarity detection methods to detect the relationship between uncharacterized DUFs and domain families of known structures. The association with a structural domain family could serve as a start point in elucidating the function of a DUF. Amongst these five methods, searches in SCOP-NrichD database have been applied for the first time. Predictions were classified into high, medium and low-confidence based on the consensus of results from various approaches and also annotated with enzyme and Gene ontology terms. 614 uncharacterized DUFs could be associated with a known structural domain, of which high confidence predictions, involving at least four methods, were made for 54 families. These structure-function relationships for the 614 DUF families can be accessed on-line at http://proline.biochem.iisc.ernet.in/RHD_DUFS/. For potential enzymes in this set, we assessed their compatibility with the associated fold and performed detailed structural and functional annotation by examining alignments and extent of conservation of functional residues. Detailed discussion is provided for interesting assignments for DUF3050, DUF1636, DUF1572, DUF2092 and DUF659. Conclusions: This study provides insights into the structure and potential function for nearly 20 % of the DUFs. Use of different computational approaches enables us to reliably recognize distant relationships, especially when they converge to a common assignment because the methods are often complementary. We observe that while pointers to the structural domain can offer the right clues to the function of a protein, recognition of its precise functional role is still `non-trivial' with many DUF domains conserving only some of the critical residues. It is not clear whether these are functional vestiges or instances involving alternate substrates and interacting partners. Reviewers: This article was reviewed by Drs Eugene Koonin, Frank Eisenhaber and Srikrishna Subramanian.

Minimization Problems Based on Relative alpha-Entropy II: Reverse Projection

In part I of this two-part work, certain minimization problems based on a parametric family of relative entropies (denoted I-alpha) were studied. Such minimizers were called forward I-alpha-projections. Here, a complementary class of minimization problems leading to the so-called reverse I-alpha-projections are studied. Reverse I-alpha-projections, particularly on log-convex or power-law families, are of interest in robust estimation problems (alpha > 1) and in constrained compression settings (alpha < 1). Orthogonality of the power-law family with an associated linear family is first established and is then exploited to turn a reverse I-alpha-projection into a forward I-alpha-projection. The transformed problem is a simpler quasi-convex minimization subject to linear constraints.

A Cause and Effect Analysis of Motion Trajectories for Modeling Actions

An action is typically composed of different parts of the object moving in particular sequences. The presence of different motions (represented as a 1D histogram) has been used in the traditional bag-of-words (BoW) approach for recognizing actions. However the interactions among the motions also form a crucial part of an action. Different object-parts have varying degrees of interactions with the other parts during an action cycle. It is these interactions we want to quantify in order to bring in additional information about the actions. In this paper we propose a causality based approach for quantifying the interactions to aid action classification. Granger causality is used to compute the cause and effect relationships for pairs of motion trajectories of a video. A 2D histogram descriptor for the video is constructed using these pairwise measures. Our proposed method of obtaining pairwise measures for videos is also applicable for large datasets. We have conducted experiments on challenging action recognition databases such as HMDB51 and UCF50 and shown that our causality descriptor helps in encoding additional information regarding the actions and performs on par with the state-of-the art approaches. Due to the complementary nature, a further increase in performance can be observed by combining our approach with state-of-the-art approaches.

Necessary and sufficient conditions for optimality in constrained general sum stochastic games

In this paper we first derive a necessary and sufficient condition for a stationary strategy to be the Nash equilibrium of discounted constrained stochastic game under certain assumptions. In this process we also develop a nonlinear (non-convex) optimization problem for a discounted constrained stochastic game. We use the linear best response functions of every player and complementary slackness theorem for linear programs to derive both the optimization problem and the equivalent condition. We then extend this result to average reward constrained stochastic games. Finally, we present a heuristic algorithm motivated by our necessary and sufficient conditions for a discounted cost constrained stochastic game. We numerically observe the convergence of this algorithm to Nash equilibrium. (C) 2015 Elsevier B.V. All rights reserved.

Multivariate PLS Modeling of Apicomplexan FabD-Ligand Interaction Space for Mapping Target-Specific Chemical Space and Pharmacophore Fingerprints

Biomolecular recognition underlying drug-target interactions is determined by both binding affinity and specificity. Whilst, quantification of binding efficacy is possible, determining specificity remains a challenge, as it requires affinity data for multiple targets with the same ligand dataset. Thus, understanding the interaction space by mapping the target space to model its complementary chemical space through computational techniques are desirable. In this study, active site architecture of FabD drug target in two apicomplexan parasites viz. Plasmodium falciparum (PfFabD) and Toxoplasma gondii (TgFabD) is explored, followed by consensus docking calculations and identification of fifteen best hit compounds, most of which are found to be derivatives of natural products. Subsequently, machine learning techniques were applied on molecular descriptors of six FabD homologs and sixty ligands to induce distinct multivariate partial-least square models. The biological space of FabD mapped by the various chemical entities explain their interaction space in general. It also highlights the selective variations in FabD of apicomplexan parasites with that of the host. Furthermore, chemometric models revealed the principal chemical scaffolds in PfFabD and TgFabD as pyrrolidines and imidazoles, respectively, which render target specificity and improve binding affinity in combination with other functional descriptors conducive for the design and optimization of the leads.

H2O-CH4 and H2S-CH4 complexes: a direct comparison through molecular beam experiments and ab initio calculations

New molecular beam scattering experiments have been performed to measure the total ( elastic plus inelastic) cross sections as a function of the velocity in collisions between water and hydrogen sulfide projectile molecules and the methane target. Measured data have been exploited to characterize the range and strength of the intermolecular interaction in such systems, which are of relevance as they drive the gas phase molecular dynamics and the clathrate formation. Complementary information has been obtained by rotational spectra, recorded for the hydrogen sulfide-methane complex, with a pulsed nozzle Fourier transform microwave spectrometer. Extensive ab initio calculations have been performed to rationalize all the experimental findings. The combination of experimental and theoretical information has established the ground for the understanding of the nature of the interaction and allows for its basic components to be modelled, including charge transfer, in these weakly bound systems. The intermolecular potential for H2S-CH4 is significantly less anisotropic than for H2O-CH4, although both of them have potential minima that can be characterized as `hydrogen bonded'.

Toward a High-Resolution Monitoring of Continental Surface Water Extent and Dynamics, at Global Scale: from GIEMS (Global Inundation Extent from Multi-Satellites) to SWOT (Surface Water Ocean Topography)

Up to now, high-resolution mapping of surface water extent from satellites has only been available for a few regions, over limited time periods. The extension of the temporal and spatial coverage was difficult, due to the limitation of the remote sensing technique e.g., the interaction of the radiation with vegetation or cloud for visible observations or the temporal sampling with the synthetic aperture radar (SAR)]. The advantages and the limitations of the various satellite techniques are reviewed. The need to have a global and consistent estimate of the water surfaces over long time periods triggered the development of a multi-satellite methodology to obtain consistent surface water all over the globe, regardless of the environments. The Global Inundation Extent from Multi-satellites (GIEMS) combines the complementary strengths of satellite observations from the visible to the microwave, to produce a low-resolution monthly dataset () of surface water extent and dynamics. Downscaling algorithms are now developed and applied to GIEMS, using high-spatial-resolution information from visible, near-infrared, and synthetic aperture radar (SAR) satellite images, or from digital elevation models. Preliminary products are available down to 500-m spatial resolution. This work bridges the gaps and prepares for the future NASA/CNES Surface Water Ocean Topography (SWOT) mission to be launched in 2020. SWOT will delineate surface water extent estimates and their water storage with an unprecedented spatial resolution and accuracy, thanks to a SAR in an interferometry mode. When available, the SWOT data will be adopted to downscale GIEMS, to produce a long time series of water surfaces at global scale, consistent with the SWOT observations.

A peridynamic theory for linear elastic shells

A state-based peridynamic formulation for linear elastic shells is presented. The emphasis is on introducing, possibly for the first time, a general surface based peridynamic model to represent the deformation characteristics of structures that have one geometric dimension much smaller than the other two. A new notion of curved bonds is exploited to cater for force transfer between the peridynamic particles describing the shell. Starting with the three dimensional force and deformation states, appropriate surface based force, moment and several deformation states are arrived at. Upon application on the curved bonds, such states yield the necessary force and deformation vectors governing the motion of the shell. By incorporating a shear correction factor, the formulation also accommodates analysis of shells that have higher thickness. In order to attain this, a consistent second order approximation to the complementary energy density is considered and incorporated in peridynamics via constitutive correspondence. Unlike the uncoupled constitution for thin shells, a consequence of a first order approximation, constitutive relations for thick shells are fully coupled in that surface wryness influences the in-plane stress resultants and surface strain the moments. Our proposal on the peridynamic shell theory is numerically assessed against simulations on static deformation of spherical and cylindrical shells, that of flat plates and quasi-static fracture propagation in a cylindrical shell. (C) 2016 Elsevier Ltd. All rights reserved.