Molecular charge-transfer interaction with single-layer graphene

While the effect of electrochemical doping on single-layer graphene (SG) with holes and electrons has been investigated, the effect of charge-transfer doping on SG has not been examined hitherto. Effects of varying the concentration of electron donor and acceptor molecules such as tetrathiafulvalene (TTF) and tetracyanoethylene (TCNE) on SG produced by mechanical exfoliation as well as by the reduction of single-layer graphene oxide have been investigated. TTF softens the G-band in the Raman spectrum, whereas TCNE stiffens the G-band. The full-width-at-half-maximum of the G-band increases on interaction with both TTF and TCNE. These effects are similar to those found with few-layer graphene, but in contrast to those found with electrochemical doping. A common feature between the two types of doping is found in the case of the 2-D band, which shows softening and stiffening on electron and hole doping, respectively. The experimental results are explained on the basis of the frequency shifts, electron-phonon coupling and structural inhomogeneities that are relevant to molecule-graphene interaction.

An inverse problem for Helmholtz equation

This article is concerned with subsurface material identification for the 2-D Helmholtz equation. The algorithm is iterative in nature. It assumes an initial guess for the unknown function and obtains corrections to the guessed value. It linearizes the otherwise nonlinear problem around the background field. The background field is the field variable generated using the guessed value of the unknown function at each iteration. Numerical results indicate that the algorithm can recover a close estimate of the unknown function based on the measurements collected at the boundary.

A pseudo-time EnKF incorporating shape based reconstruction for diffuse optical tomography

Purpose: The authors aim at developing a pseudo-time, sub-optimal stochastic filtering approach based on a derivative free variant of the ensemble Kalman filter (EnKF) for solving the inverse problem of diffuse optical tomography (DOT) while making use of a shape based reconstruction strategy that enables representing a cross section of an inhomogeneous tumor boundary by a general closed curve. Methods: The optical parameter fields to be recovered are approximated via an expansion based on the circular harmonics (CH) (Fourier basis functions) and the EnKF is used to recover the coefficients in the expansion with both simulated and experimentally obtained photon fluence data on phantoms with inhomogeneous inclusions. The process and measurement equations in the pseudo-dynamic EnKF (PD-EnKF) presently yield a parsimonious representation of the filter variables, which consist of only the Fourier coefficients and the constant scalar parameter value within the inclusion. Using fictitious, low-intensity Wiener noise processes in suitably constructed ``measurement'' equations, the filter variables are treated as pseudo-stochastic processes so that their recovery within a stochastic filtering framework is made possible. Results: In our numerical simulations, we have considered both elliptical inclusions (two inhomogeneities) and those with more complex shapes (such as an annular ring and a dumbbell) in 2-D objects which are cross-sections of a cylinder with background absorption and (reduced) scattering coefficient chosen as mu(b)(a)=0.01mm(-1) and mu('b)(s)=1.0mm(-1), respectively. We also assume mu(a) = 0.02 mm(-1) within the inhomogeneity (for the single inhomogeneity case) and mu(a) = 0.02 and 0.03 mm(-1) (for the two inhomogeneities case). The reconstruction results by the PD-EnKF are shown to be consistently superior to those through a deterministic and explicitly regularized Gauss-Newton algorithm. We have also estimated the unknown mu(a) from experimentally gathered fluence data and verified the reconstruction by matching the experimental data with the computed one. Conclusions: The PD-EnKF, which exhibits little sensitivity against variations in the fictitiously introduced noise processes, is also proven to be accurate and robust in recovering a spatial map of the absorption coefficient from DOT data. With the help of shape based representation of the inhomogeneities and an appropriate scaling of the CH expansion coefficients representing the boundary, we have been able to recover inhomogeneities representative of the shape of malignancies in medical diagnostic imaging. (C) 2012 American Association of Physicists in Medicine. [DOI: 10.1118/1.3679855]

Ferrocene-Conjugated Copper(II) Complexes of L-Methionine and Phenanthroline Bases: Synthesis, Structure, and Photocytotoxic Activity

Ferrocene-conjugated reduced Schiff base (Fc-metH) copper(II) complexes of L-methionine and phenanthroline bases, namely, Cu(Fc-met)(B)](NO3), where B is 1,10-phenanthroline (phen in 1), dipyrido3,2-d:2',3'-f]quinoxaline (dpq in 2), dipyrido3,2-a:2',3'-c]phenazine (dppz in 3), and 2-(naphthalen-1-yl)-1H-imidazo4,5-f]1,10]phenanthroline (nip in 4), were prepared and characterized and their photocytotoxicity studied (Fc = ferrocenyl moiety). Complexes Cu(Ph-met)(B)](NO3) of the reduced Schiff base from benzaldehyde and L-methionine (Ph-metH) and B (phen in 5, dppz in 6) were prepared and used as control species. Complexes 1 and 5 were structurally characterized by X-ray crystallography. Complex 1 as a discrete monomer has a CuN3OS core with the thiomethyl group as the axial ligand. Complex 5 has a polymeric structure with a CuN3O2 core in the solid state. Complexes 5 and 6 are formulated as Cu(Ph-met)(B)(H2O)] (NO3) in an aqueous phase based on the mass spectral data. Complexes 1-4 showed the Cu(II)-Cu(I) and Fc(+)-Fc redox couples at similar to 0.0 and similar to 0.5 V vs SCE, respectively, in DMF-0.1 M (Bu4N)-N-n](ClO4). A Cu(II)-based weak d-d band near 600 nm and a relatively strong ferrocenyl band at similar to 450 nm were observed in DMF-Tris-HCl buffer (1:4 v/v). The complexes bind to calf thymus DNA, exhibit moderate chemical nuclease activity forming (OH)-O-center dot radical species, and are efficient photocleavers of pUC19 DNA in visible light of 454, 568, and 647 rim, forming (OH)-O-center dot radical as the reactive oxygen species. They are cytotoxic in HeLa (human cervical cancer) and MCF-7 (human breast cancer) cells, showing an enhancement of cytotoxicity upon visible light irradiation. Significant change in the nuclear morphology of the HeLa cells was observed with 3 in visible light compared to the nonirradiated sample. Confocal imaging using 4 showed its nuclear localization within the HeLa cells.

On the solution of bivariate population balance equations for aggregation: Pivotwise expansion of solution domain

The solution of a bivariate population balance equation (PBE) for aggregation of particles necessitates a large 2-d domain to be covered. A correspondingly large number of discretized equations for particle populations on pivots (representative sizes for bins) are solved, although at the end only a relatively small number of pivots are found to participate in the evolution process. In the present work, we initiate solution of the governing PBE on a small set of pivots that can represent the initial size distribution. New pivots are added to expand the computational domain in directions in which the evolving size distribution advances. A self-sufficient set of rules is developed to automate the addition of pivots, taken from an underlying X-grid formed by intersection of the lines of constant composition and constant particle mass. In order to test the robustness of the rule-set, simulations carried out with pivotwise expansion of X-grid are compared with those obtained using sufficiently large fixed X-grids for a number of composition independent and composition dependent aggregation kernels and initial conditions. The two techniques lead to identical predictions, with the former requiring only a fraction of the computational effort. The rule-set automatically reduces aggregation of particles of same composition to a 1-d problem. A midway change in the direction of expansion of domain, effected by the addition of particles of different mean composition, is captured correctly by the rule-set. The evolving shape of a computational domain carries with it the signature of the aggregation process, which can be insightful in complex and time dependent aggregation conditions. (c) 2012 Elsevier Ltd. All rights reserved.

Prediction of inter-laminar stresses in composite honeycomb sandwich panels under mechanical loading using Variational Asymptotic Method

This work focuses on the formulation of an asymptotically correct theory for symmetric composite honeycomb sandwich plate structures. In these panels, transverse stresses tremendously influence design. The conventional 2-D finite elements cannot predict the thickness-wise distributions of transverse shear or normal stresses and 3-D displacements. Unfortunately, the use of the more accurate three-dimensional finite elements is computationally prohibitive. The development of the present theory is based on the Variational Asymptotic Method (VAM). Its unique features are the identification and utilization of additional small parameters associated with the anisotropy and non-homogeneity of composite sandwich plate structures. These parameters are ratios of smallness of the thickness of both facial layers to that of the core and smallness of 3-D stiffness coefficients of the core to that of the face sheets. Finally, anisotropy in the core and face sheets is addressed by the small parameters within the 3-D stiffness matrices. Numerical results are illustrated for several sample problems. The 3-D responses recovered using VAM-based model are obtained in a much more computationally efficient manner than, and are in agreement with, those of available 3-D elasticity solutions and 3-D FE solutions of MSC NASTRAN. (c) 2012 Elsevier Ltd. All rights reserved.

In Situ Electrochemical Polymerization at Air-Water Interface: Surface-Pressure-Induced, Graphene-Oxide-Assisted Preferential Orientation of Polyaniline

In situ electrochemical polymerization of aniline in a Langmuir trough under applied surface pressure assists in the preferential orientation of polyaniline (PANI) in planar polaronic structure. Exfoliated graphene oxide (EGO) spread on water surface is used to bring anilinium cations present in the subphase to air-water interface through electrostatic interactions. Subsequent electrochemical polymerization of aniline under applied surface pressure in the Schaefer mode results in EGO/PANT composite with PANT in planar polaronic form. The orientation of PANI is confirmed by electrochemical and Raman spectroscopic studies. This technique opens up possibilities of 2-D polymerization at the air-water interface. Electrochemical sensing of hydrogen peroxide is used to differentiate the activity of planar and coiled forms of PANI toward electrocatalytic reactions.

Geometrically non-linear dynamics of composite four-bar mechanisms

This work intends to demonstrate the importance of a geometrically nonlinear cross-sectional analysis of certain composite beam-based four-bar mechanisms in predicting system dynamic characteristics. All component bars of the mechanism are made of fiber reinforced laminates and have thin rectangular cross-sections. They could, in general, be pre-twisted and/or possess initial curvature, either by design or by defect. They are linked to each other by means of revolute joints. We restrict ourselves to linear materials with small strains within each elastic body (beam). Each component of the mechanism is modeled as a beam based on geometrically non-linear 3-D elasticity theory. The component problems are thus split into 2-D analyses of reference beam cross-sections and non-linear 1-D analyses along the three beam reference curves. For the thin rectangular cross-sections considered here, the 2-D cross-sectional non-linearity is also overwhelming. This can be perceived from the fact that such sections constitute a limiting case between thin-walled open and closed sections, thus inviting the non-linear phenomena observed in both. The strong elastic couplings of anisotropic composite laminates complicate the model further. However, a powerful mathematical tool called the Variational Asymptotic Method (VAM) not only enables such a dimensional reduction, but also provides asymptotically correct analytical solutions to the non-linear cross-sectional analysis. Such closed-form solutions are used here in conjunction with numerical techniques for the rest of the problem to predict multi-body dynamic responses more quickly and accurately than would otherwise be possible. The analysis methodology can be viewed as a three-step procedure: First, the cross-sectional properties of each bar of the mechanism is determined analytically based on an asymptotic procedure, starting from Classical Laminated Shell Theory (CLST) and taking advantage of its thin strip geometry. Second, the dynamic response of the non-linear, flexible four-bar mechanism is simulated by treating each bar as a 1-D beam, discretized using finite elements, and employing energy-preserving and -decaying time integration schemes for unconditional stability. Finally, local 3-D deformations and stresses in the entire system are recovered, based on the 1-D responses predicted in the previous step. With the model, tools and procedure in place, we identify and investigate a few four-bar mechanism problems where the cross-sectional non-linearities are significant in predicting better and critical system dynamic characteristics. This is carried out by varying stacking sequences (i.e. the arrangement of ply orientations within a laminate) and material properties, and speculating on the dominating diagonal and coupling terms in the closed-form non-linear beam stiffness matrix. A numerical example is presented which illustrates the importance of 2-D cross-sectional non-linearities and the behavior of the system is also observed by using commercial software (I-DEAS + NASTRAN + ADAMS). (C) 2012 Elsevier Ltd. All rights reserved.

VAM applied to dimensional reduction of non-linear hyperelastic plates

This work aims at dimensional reduction of non-linear isotropic hyperelastic plates in an asymptotically accurate manner. The problem is both geometrically and materially non-linear. The geometric non-linearity is handled by allowing for finite deformations and generalized warping while the material non-linearity is incorporated through hyperelastic material model. The development, based on the Variational Asymptotic Method (VAM) with moderate strains and very small thickness to shortest wavelength of the deformation along the plate reference surface as small parameters, begins with three-dimensional (3-D) non-linear elasticity and mathematically splits the analysis into a one-dimensional (1-D) through-the-thickness analysis and a two-dimensional (2-D) plate analysis. Major contributions of this paper are derivation of closed-form analytical expressions for warping functions and stiffness coefficients and a set of recovery relations to express approximately the 3-D displacement, strain and stress fields. Consistent with the 2-D non-linear constitutive laws, 2-D plate theory and corresponding finite element program have been developed. Validation of present theory is carried out with a standard test case and the results match well. Distributions of 3-D results are provided for another test case. (c) 2012 Elsevier Ltd. All rights reserved.

Algal biofuel production and mitigation potential in India

Energy and energy services are the backbone of growth and development in India and is increasingly dependent upon the use of fossil based fuels that lead to greenhouse gases (GHG) emissions and related concerns. Algal biofuels are being evolved as carbon (C)-neutral alternative biofuels. Algae are photosynthetic microorganisms that convert sunlight, water and carbon dioxide (CO2) to various sugars and lipids Tri-Acyl-Glycols (TAG) and show promise as an alternative, renewable and green fuel source for India. Compared to land based oilseed crops algae have potentially higher yields (5-12 g/m(2)/d) and can use locations and water resources not suited for agriculture. Within India, there is little additional land area for algal cultivation and therefore needs to be carried out in places that are already used for agriculture, e.g. flooded paddy lands (20 Mha) with village level technologies and on saline wastelands (3 Mha). Cultivating algae under such conditions requires novel multi-tier, multi-cyclic approaches of sharing land area without causing threats to food and water security as well as demand for additional fertilizer resources by adopting multi-tier cropping (algae-paddy) in decentralized open pond systems. A large part of the algal biofuel production is possible in flooded paddy crop land before the crop reaches dense canopies, in wastewaters (40 billion litres per day), in salt affected lands and in nutrient/diversity impoverished shallow coastline fishery. Mitigation will be achieved through avoidance of GHG, C-capture options and substitution of fossil fuels. Estimates made in this paper suggest that nearly half of the current transportation petro-fuels could be produced at such locations without disruption of food security, water security or overall sustainability. This shift can also provide significant mitigation avenues. The major adaptation needs are related to socio-technical acceptance for reuse of various wastelands, wastewaters and waste-derived energy and by-products through policy and attitude change efforts.

A Model for the Temperature Distribution in Resin Impregnated Paper Bushings

Resin impregnated paper (RIP) is a relatively new insulation system recommended for the use in transformer bushings. In the recent past, RIP has acquired prominence as insulation in bushings, over conventional oil impregnated paper (OIP), in view of its overwhelming advantages the more important among them being low dielectric loss and possibility for positioning the bushing at any desired angle over the transformer. In addition, the fact that such systems do not pose problems of fire hazard is counted as a very important consideration. The disadvantage of RIP compared to OIP, however, is its much higher cost and involved manufacturing process. The temperature rise in RIP bushings under normal operating conditions is seen to be a difficult parameter to control in view of the limited options for effective cooling. It is therefore essential to take serious note of this aspect, to arrest rapid deterioration of bushing. The degradation of dry-type insulation such as RIP is often due to thermal stress. The long time performance thereof, depends strongly, on the maximum operating temperature. With this in view, the Authors have developed a theoretical model and computational method to study the temperature distribution in the body of insulation. The Authors consider that the basis for the model as being the temperature and electric stress aided AC conductivity. The ensuing heat balance (continuity) equations in 2-D cylindrical geometry are treated as a Dirichelet-Neumann boundary value problem.

Comparison of performance of OCDMA networks with correlation and chiplevel receivers

In this paper optical code-division multiple-access (O-CDMA) packet network is considered, which offers inherent security in the access networks. Two types of random access protocols are proposed for packet transmission. In protocol 1, all distinct codes and in protocol 2, distinct codes as well as shifted versions of all these codes are used. O-CDMA network performance using optical orthogonal codes (OOCs) 1-D and two-dimensional (2-D) wavelength/time single-pulse-per-row (W/T SPR) codes are analyzed. The main advantage of using 2-D codes instead of one-dimensional (1-D) codes is to reduce the errors due to multiple access interference among different users. In this paper, correlation receiver and chip-level receiver are considered in the analysis. Using analytical model, we compute packet-success probability, throughput and compare for OOC and SPR codes in an O-CDMA network and the analysis shows improved performance with SPR codes as compared to OOC codes.

Design and analysis of integrated optic waveguide delay line for beamforming applications

This paper presents a new approach for Optical Beam steering using 1-D linear arrays of curved wave guides as delay line. The basic structure for generating delay is the curved/bent waveguide and hence its Analytical modelling involves evaluation of mode profiles, propagation constants and losses become important. This was done by solving the dispersion equation of a bent waveguide with specific refractive index profiles. The phase shifts due to S-bends are obtained and results are compared with theoretical values. Simulations in 2-D are done using BPM and Matlab.

W/T SPR codes offer higher throughput in OCDMA networks

In this paper optical code-division multiple-access (O-CDMA) packet network is considered, which offers inherent security in the access networks. Two types of random access protocols are proposed for packet transmission. In protocol 1, all distinct codes and in protocol 2, distinct codes as well as shifted versions of all these codes are used. O-CDMA network performance using optical orthogonal codes (OOCs) 1-D and two-dimensional (2-D) wavelength/time single-pulse-per-row (W/T SPR) codes are analyzed. The main advantage of using 2-D codes instead of one-dimensional (1-D) codes is to reduce the errors due to multiple access interference among different users. SPR codes are chosen as they have nearly ideal correlation properties. In this paper, correlation receiver is considered in the analysis. Using analytical model, we compare the OOC and SPR code performances in O-CDMA networks. We compute packet-success probability and throughput for both the types of codes. The analysis shows improved performance with SPR codes as compared to OOC codes.

Analysis of MAC protocols with correlation receiver for optical CDMA networks – part I

In this paper optical code-division multiple-access (O-CDMA) packet network is considered. Two types of random access protocols are proposed for packet transmission. In protocol 1, all distinct codes and in protocol 2, distinct codes as well as shifted versions of all these codes are used. O-CDMA network performance using optical orthogonal codes (OOCs) 1-D and twodimensional (2-D) wavelength/time single-pulse-per-row (W/TSPR) codes are analyzed. The main advantage of using 2-D codes instead of one-dimensional (1-D) codes is to reduce the errors due to multiple access interference among different users. In this paper, correlation receiver is considered in the analysis. Using analytical model, we compute and compare packet-success probability for 1-D and 2-D codes in an O-CDMA network and the analysis shows improved performance with 2-D codes as compared to 1-D codes.