Nature of the effective interaction between dendrimers

We have performed fully atomistic classical molecular dynamics simulations to calculate the effective interaction between two polyamidoamine dendrimers. Using the umbrella sampling technique, we have obtained the potential of mean force (PMF) between the dendrimers and investigated the effects of protonation level and dendrimer size on the PMF. Our results show that the interaction between the dendrimers can be tuned from purely repulsive to partly attractive by changing the protonation level. The PMF profiles are well-fitted by the sum of an exponential and a Gaussian function with the weight of the exponential function dominating over that of the Gaussian function. This observation is in disagreement with the results obtained in previous analytic C. Likos, M. Schmidt, H. Lowen, M. Ballauff, D. Potschke, and P. Lindner, Macromolecules 34, 2914 (2001)] and coarse-grained simulation I. Gotze, H. Harreis, and C. Likos, J. Chem. Phys. 120, 7761 (2004)] studies which predicted the effective interaction to be Gaussian. (C) 2014 AIP Publishing LLC.

A Surlyn/magnesium oxide nanocomposite as an effective water vapor barrier for organic device encapsulation

A reactive polymer nanocomposite system was proposed as an effective water vapor barrier material for organic device encapsulation. Nanosized magnesium oxide (MgO) was synthesized by the solution combustion technique using two different fuels, lactose and alanine. The purity and crystallite size of MgO were determined from X-ray diffraction studies. The surface areas and porosity measurements were used to determine the water adsorption capacities of MgO. Nanocomposites with various concentrations (wt% = 0.25, 0.5, 1 and 2.5) of MgO were prepared using Surlyn as the base polymer. The permeation rate of moisture through the fabricated films was calculated using calcium degradation test and these rates were further used to calculate the diffusivities. Accelerated aging experiments were conducted to study the performance of organic photovoltaic devices encapsulated with synthesized films under accelerated weathering conditions. The performance of the barrier materials with synthesized MgO was also compared to that obtained with commercial MgO. The films containing MgO obtained from lactose exhibited better barrier properties compared to other films made with commercial MgO and MgO synthesized using alanine as well as other nanocomposites reported in the literature.

Chitosan-dextran sulphate nanocapsule drug delivery system as an effective therapeutic against intraphagosomal pathogen Salmonella

Objectives: The ability to target conventional drugs efficiently inside cells to kill intraphagosomal bacteria has been a major hurdle in treatment of infective diseases. We aimed to develop an efficient drug delivery system for combating infection caused by Salmonella, a well-known intracellular and intraphagosomal pathogen. Chitosan dextran sulphate (CD) nanocapsules were assessed for their efficiency in delivering drugs against Salmonella. Methods: The CD nanocapsules were prepared using the layer-by-layer method and loaded with ciprofloxacin or ceftriaxone. Antibiotic-loaded nanocapsules were analysed in vitro for their ability to enter epithelial and macrophage cells to kill Salmonella. In vivo pharmacokinetics and organ distribution studies were performed to check the efficiency of the delivery system. The in vivo antibacterial activity of free antibiotic and antibiotic loaded into nanocapsules was tested in a murine salmonellosis model. Results: In vitro and in vivo experiments showed that this delivery system can be used effectively to clear Salmonella infection, CD nanocapsules were successfully employed for efficient targeting and killing of the intracellular pathogen at a dosage significantly lower than that of the free antibiotic. The increased retention time of ciprofloxacin in the blood and organs when it was delivered by CD nanocapsules compared with the conventional routes of administration may be the reason underlying the requirement for a reduced dosage and frequency of antibiotic administration. Conclusions: CD nanocapsules can be used as an efficient drug delivery system to treat intraphagosomal pathogens, especially Salmonella infection, This delivery system might be used effectively for other vacuolar pathogens including Mycobacteria, Brucella and Legionella.

Effective Degradation of Aqueous Nitrobenzene Using the SrFeO3-delta Photocatalyst under UV Illumination and Its Kinetics and Mechanistic Studies

In this article, the SrFeO3-delta photocatalyst was synthesized by a solution combustion method and applied for the photocatalytic degradation of aqueous nitrobenzene in the presence and absence of H2O2. The SrFeO3-delta photocatalyst was characterized by XRD, FT-IR, FE-SEM, TEM, TG-DTG, XPS, and UV visible spectroscopy. The band gap energy of SrFeO3-delta was found to be 3.75 eV which lies in the UV region. The XPS results indicate that the oxidation state of Sr and Fe in SrFeO3-delta was 2+ and 3+, respectively, and the surface atomic ratio of Sr and Fe is 0.995. The photocatalytic activity reveals that the degradation of nitrobenzene over the SrFeO3-delta catalyst itself (UV/SFO) is superior compared to SrFeO3-delta in the presence of H2O2 (UV/SFO/H2O2) with a degradation efficiency of 99-96%. The degradation of nitrobenzene obeys first-order kinetics in both UV/SFO and UV/SFO/H2O2 processes. The decrease in degradation efficiency with UV/SFO/H2O2 was attributed due to the formation of strontium carbonate on the photocatalyst surface.

Suspensions of polymer-grafted nanoparticles with added polymers-Structure and effective pair-interactions

We present the results of combined experimental and theoretical (molecular dynamics simulations and integral equation theory) studies of the structure and effective interactions of suspensions of polymer grafted nanoparticles (PGNPs) in the presence of linear polymers. Due to the absence of systematic experimental and theoretical studies of PGNPs, it is widely believed that the structure and effective interactions in such binary mixtures would be very similar to those of an analogous soft colloidal material-star polymers. In our study, polystyrene-grafted gold nanoparticles with functionality f = 70 were mixed with linear polystyrene (PS) of two different molecular weights for obtaining two PGNP: PS size ratios, xi = 0.14 and 2.76 (where, xi = M-g/M-m, M-g and M-m being the molecular weights of grafting and matrix polymers, respectively). The experimental structure factor of PGNPs could be modeled with an effective potential (Model-X), which has been found to be widely applicable for star polymers. Similarly, the structure factor of the blends with xi = 0.14 could be modeled reasonably well, while the structure of blends with xi = 2.76 could not be captured, especially for high density of added polymers. A model (Model-Y) for effective interactions between PGNPs in a melt of matrix polymers also failed to provide good agreement with the experimental data for samples with xi = 2.76 and high density of added polymers. We tentatively attribute this anomaly in modeling the structure factor of blends with xi = 2.76 to the questionable assumption of Model-X in describing the added polymers as star polymers with functionality 2, which gets manifested in both polymer-polymer and polymer-PGNP interactions especially at higher fractions of added polymers. The failure of Model-Y may be due to the neglect of possible many-body interactions among PGNPs mediated by matrix polymers when the fraction of added polymers is high. These observations point to the need for a new framework to understand not only the structural behavior of PGNPs but also possibly their dynamics and thermo-mechanical properties as well. (C) 2015 AIP Publishing LLC.

Synthesis of Novel Benzofuran-Gathered C-2,4,6-substituted Pyrimidine Derivatives Conjugated by Sulfonyl Chlorides: Orally Bioavailable, Selective, Effective Antioxidants and Antimicrobials Drug Candidates

In the present study, we have made an effort to develop the novel synthetic antioxidants and antimicrobials with improved potency. The novel benzofuran-gathered C-2,4,6-substituted pyrimidine derivatives 5a, 5b, 5c, 5d, 5e, 5f, 6a, 6b, 6c, 6d, 6e, 6f, 7a, 7b, 7c, 7d, 7e, 7f, 8a, 8b, 8c, 8d, 8e, 8f, 9a, 9b, 9c, 9d, 9e, 9f were synthesized by simple and efficient four-step reaction pathway. Initially, o-alkyl derivative of salicylaldehyde readily furnish corresponding 2-acetyl benzofuran 2 in good yield, upon the treatment with potassium tertiary butoxide in the presence of molecular sieves. Further, Claisen-Schmidt condensation with aromatic aldehydes via treatment with thiourea followed by coupling reaction with different sulfonyl chlorides afforded target compounds. The structures of newly synthesized compounds were confirmed by IR, H-1 NMR, C-13 NMR, mass, and elemental analysis and further screened for their antioxidant and antimicrobial activities. The results showed that the synthesized compounds 8b, 8e, 9b, and 9e produced significant antioxidant activity with 50% inhibitory concentration higher than that of reference, whereas compounds 7d and 7c produced dominant antimicrobial activity at concentrations 1.0 and 0.5mg/mL compared with standard Gentamicin and Nystatin, respectively.

In-plane effective shear modulus of generalized circular honeycomb structures and bundled tubes in a diamond array structure

Use of circular hexagonal honeycomb structures and tube assemblies in energy absorption systems has attracted a large number of literature on their characterization under crushing and impact loads. Notwithstanding these, effective shear moduli (G*) required for complete transverse elastic characterization and in analyses of hierarchical structures have received scant attention. In an attempt to fill this void, the present study undertakes to evaluate G* of a generalized circular honeycomb structures and tube assemblies in a diamond array structure (DAS) with no restriction on their thickness. These structures present a potential to realize a spectrum of moduli with minimal modifications, a point of relevance for manufactures and designers. To evaluate G* in this paper, models based on technical theories - thin ring theory and curved beam theory - and rigorous theory of elasticity are investigated and corroborated with FEA employing contact elements. Technical theories which give a good match for thin HCS offer compact expressions for moduli which can be harvested to study sensitivity of moduli on topology. On the other hand, elasticity model offers a very good match over a large range of thickness along with exact analysis of stresses by employing computationally efficient expressions. (C) 2015 Elsevier Ltd. All rights reserved.

Improved recognition of aged Kannada documents by effective segmentation of merged characters

In optical character recognition of very old books, the recognition accuracy drops mainly due to the merging or breaking of characters. In this paper, we propose the first algorithm to segment merged Kannada characters by using a hypothesis to select the positions to be cut. This method searches for the best possible positions to segment, by taking into account the support vector machine classifier's recognition score and the validity of the aspect ratio (width to height ratio) of the segments between every pair of cut positions. The hypothesis to select the cut position is based on the fact that a concave surface exists above and below the touching portion. These concave surfaces are noted down by tracing the valleys in the top contour of the image and similarly doing it for the image rotated upside-down. The cut positions are then derived as closely matching valleys of the original and the rotated images. Our proposed segmentation algorithm works well for different font styles, shapes and sizes better than the existing vertical projection profile based segmentation. The proposed algorithm has been tested on 1125 different word images, each containing multiple merged characters, from an old Kannada book and 89.6% correct segmentation is achieved and the character recognition accuracy of merged words is 91.2%. A few points of merge are still missed due to the absence of a matched valley due to the specific shapes of the particular characters meeting at the merges.

Baryon squishing in synthetic dimensions by effective SU(M) gauge fields

The ``synthetic dimension'' proposal A. Celi et al., Phys. Rev. Lett. 112, 043001 (2014)] uses atoms with M internal states (''flavors'') in a one-dimensional (1D) optical lattice, to realize a hopping Hamiltonian equivalent to the Hofstadter model (tight-binding model with a given magnetic flux per plaquette) on an M-sites-wide square lattice strip. We investigate the physics of SU(M) symmetric interactions in the synthetic dimension system. We show that this system is equivalent to particles with SU(M) symmetric interactions] experiencing an SU(M) Zeeman field at each lattice site and a non-Abelian SU(M) gauge potential that affects their hopping. This equivalence brings out the possibility of generating nonlocal interactions between particles at different sites of the optical lattice. In addition, the gauge field induces a flavor-orbital coupling, which mitigates the ``baryon breaking'' effect of the Zeeman field. For M particles, concomitantly, the SU(M) singlet baryon which is site localized in the usual 1D optical lattice, is deformed to a nonlocal object (''squished baryon''). We conclusively demonstrate this effect by analytical arguments and exact (numerical) diagonalization studies. Our study promises a rich many-body phase diagram for this system. It also uncovers the possibility of using the synthetic dimension system to laboratory realize condensed-matter models such as the SU(M) random flux model, inconceivable in conventional experimental systems.

Solution processible Cu2SnS3 thin films for cost effective photovoltaics: Characterization

Thin films of Cu2SnS3 (CTS) were deposited by the facile solution processed sol-gel route followed by a low-temperature annealing. The Cu-Sn-thiourea complex formation was analysed using Fourier Transform Infrared spectrophotometer (FTIR). The various phase transformations and the deposition temperature range for the initial precursor solution was determined using Thermogravimetric analysis (TGA) and Differential Scanning Calorimetry (DSC). X-Ray Diffraction (XRD) studies revealed the tetragonal phase formation of the CTS annealed films. Raman spectroscopy studies further confirmed the tetragonal phase formation and the absence of any deterioratory secondary phases. The morphological investigations and compositional analysis of the films were determined using Scanning Electron Microscopy (SEM) and Energy Dispersive Spectroscopy (EDS) respectively. Atomic Force Microscopy (AFM) was used to estimate the surface roughness of 1.3 nm. The absorption coefficient was found to be 10(4) cm(-1) and bandgap 1.3 eV which qualifies CTS to be a potential candidate for photovoltaic applications. The refractive index, extinction coefficient and relative permittivity of the film were measured by Spectroscopic ellipsometry. Hall effect measurements, indicated the p type nature of the films with a hole concentration of 2 x 10(18) cm(-3), electrical conductivity of 9 S/cm and a hole mobility of 29 cm(2)/V. The properties of CTS as deduced from the current study, present CTS as a potential absorber layer material for thin film solar cells. (C) 2015 Elsevier B.V. All rights reserved.

Simulation of Effective Thermal Conductivity of Metal Hydride Packed Beds

Several mathematical models are available for estimation of effective thermal conductivity of nonreactive packed beds. Keeping in view the salient differences between metal hydride beds in which chemisorption of hydrogen takes place and conventional nonreactive packed beds, modified models are proposed here to predict the effective thermal conductivity. Variation in properties such as solid thermal conductivity and porosity during hydrogen absorption and desorption processes are incorporated. These extended models have been applied to simulate the effective thermal conductivity of the MmNi(4.5)Al(0.5) hydride bed and are compared with the experimental results. Applicability of the extended models for estimation of the effective thermal conductivity at different operating conditions such as pressure, temperature, and hydrogen concentration is discussed.

Cost effective campaigning in social networks

Campaigners are increasingly using online social networking platforms for promoting products, ideas and information. A popular method of promoting a product or even an idea is incentivizing individuals to evangelize the idea vigorously by providing them with referral rewards in the form of discounts, cash backs, or social recognition. Due to budget constraints on scarce resources such as money and manpower, it may not be possible to provide incentives for the entire population, and hence incentives need to be allocated judiciously to appropriate individuals for ensuring the highest possible outreach size. We aim to do the same by formulating and solving an optimization problem using percolation theory. In particular, we compute the set of individuals that are provided incentives for minimizing the expected cost while ensuring a given outreach size. We also solve the problem of computing the set of individuals to be incentivized for maximizing the outreach size for given cost budget. The optimization problem turns out to be non trivial; it involves quantities that need to be computed by numerically solving a fixed point equation. Our primary contribution is, that for a fairly general cost structure, we show that the optimization problems can be solved by solving a simple linear program. We believe that our approach of using percolation theory to formulate an optimization problem is the first of its kind. (C) 2016 Elsevier B.V. All rights reserved.

Position-dependent velocity of an effective temperature point for the estimation of the thermal diffusivity of solids

A new approach is proposed to estimate the thermal diffusivity of optically transparent solids at ambient temperature based on the velocity of an effective temperature point (ETP), and by using a two-beam interferometer the proposed concept is corroborated. 1D unsteady heat flow via step-temperature excitation is interpreted as a `micro-scale rectilinear translatory motion' of an ETP. The velocity dependent function is extracted by revisiting the Fourier heat diffusion equation. The relationship between the velocity of the ETP with thermal diffusivity is modeled using a standard solution. Under optimized thermal excitation, the product of the `velocity of the ETP' and the distance is a new constitutive equation for the thermal diffusivity of the solid. The experimental approach involves the establishment of a 1D unsteady heat flow inside the sample through step-temperature excitation. In the moving isothermal surfaces, the ETP is identified using a two-beam interferometer. The arrival-time of the ETP to reach a fixed distance away from heat source is measured, and its velocity is calculated. The velocity of the ETP and a given distance is sufficient to estimate the thermal diffusivity of a solid. The proposed method is experimentally verified for BK7 glass samples and the measured results are found to match closely with the reported value.

Effective thermal conductivity of reactive packed beds of hydriding materials

Applications of hydriding materials for solid state hydrogen storage, hydrogen compression, thermal energy storage and sorption heating and cooling systems have been demonstrated successfully. However, the performance of these devices significantly depends upon heat and mass transfer characteristics of the reactive packed beds. One of the important parameters regulating heat and mass transfer in the hydriding bed is its effective thermal conductivity (ETC), which is dependent on several operating parameters such as pressure and temperature. ETC also varies significantly due to the variation of hydrogen concentration during the hydriding and dehydriding processes. Based on the extensive studies done by the authors on ETC of metal hydride beds, a review of experimental methods, mathematical studies and augmentation techniques is presented in this paper, with emphasis on the effects of operating parameters on ETC. (C) 2016 Elsevier Ltd. All rights reserved.