Real-time density matrix renormalization group dynamics of spin and charge transport in push-pull polyenes and related systems

In this paper we investigate the effect of terminal substituents on the dynamics of spin and charge transport in donor-acceptor substituted polyenes [D-(CH)(x)-A] chains, also known as push-pull polyenes. We employ a long-range correlated model Hamiltonian for the D-(CH)(x)-A system, and time-dependent density matrix renormalization group technique for time propagating the wave packet obtained by injecting a hole at a terminal site, in the ground state of the system. Our studies reveal that the end groups do not affect spin and charge velocities in any significant way, but change the amount of charge transported. We have compared these push-pull systems with donor-acceptor substituted polymethine imine (PMI), D-(CHN)(x)-A, systems in which besides electron affinities, the nature of p(z) orbitals in conjugation also alternate from site to site. We note that spin and charge dynamics in the PMIs are very different from that observed in the case of push-pull polyenes, and within the time scale of our studies, transport of spin and charge leads to the formation of a ``quasi-static'' state.

Contractive Hilbert modules and their dilations

In this note, we show that a quasi-free Hilbert module R defined over the polydisk algebra with kernel function k(z,w) admits a unique minimal dilation (actually an isometric co-extension) to the Hardy module over the polydisk if and only if S (-1)(z, w)k(z, w) is a positive kernel function, where S(z,w) is the Szego kernel for the polydisk. Moreover, we establish the equivalence of such a factorization of the kernel function and a positivity condition, defined using the hereditary functional calculus, which was introduced earlier by Athavale [8] and Ambrozie, Englis and Muller [2]. An explicit realization of the dilation space is given along with the isometric embedding of the module R in it. The proof works for a wider class of Hilbert modules in which the Hardy module is replaced by more general quasi-free Hilbert modules such as the classical spaces on the polydisk or the unit ball in a'', (m) . Some consequences of this more general result are then explored in the case of several natural function algebras.

Free Energy Barriers for Escape of Water Molecules from Protein Hydration Layer

Free energy barriers separating interfacial water molecules from the hydration layer at the surface of a protein to the bulk are obtained by using the umbrella sampling method of free energy calculation. We consider hydration layer of chicken villin head piece (HP-36) which has been studied extensively by molecular dynamics simulations. The free energy calculations reveal a strong sensitivity to the secondary structure. In particular, we find a region near the junction of first and second helix that contains a cluster of water molecules which are slow in motion, characterized by long residence times (of the order of 100 ps or more) and separated by a large free energy barrier from the bulk water. However, these ``slow'' water molecules constitute only about 5-10% of the total number of hydration layer water molecules. Nevertheless, they play an important role in stabilizing the protein conformation. Water molecules near the third helix (which is the important helix for biological function) are enthalpically least stable and exhibit the fastest dynamics. Interestingly, barrier height distributions of interfacial water are quite broad for water surrounding all the three helices (and the three coils), with the smallest barriers found for those near the helix-3. For the quasi-bound water molecules near the first and second helices, we use well-known Kramers' theory to estimate the residence time from the free energy surface, by estimating the friction along the reaction coordinate from the diffusion coefficient by using Einstein relation. The agreement found is satisfactory. We discuss the possible biological function of these slow, quasi-bound (but transient) water molecules on the surface.

A Simple Charge Model for Symmetric Double-Gate MOSFETs Adapted to Gate-Oxide-Thickness Asymmetry

Surface-potential-based compact charge models for symmetric double-gate metal-oxide-semiconductor field-effect transistors (SDG-MOSFETs) are based on the fundamental assumption of having equal oxide thicknesses for both gates. However, for practical devices, there will always be some amount of asymmetry between the gate oxide thicknesses due to process variations and uncertainties, which can affect device performance significantly. In this paper, we propose a simple surface-potential-based charge model, which is applicable for tied double-gate MOSFETs having same gate work function but could have any difference in gate oxide thickness. The proposed model utilizes the unique so-far-unexplored quasi-linear relationship between the surface potentials along the channel. In this model, the terminal charges could be computed by basic arithmetic operations from the surface potentials and applied biases, and thus, it could be implemented in any circuit simulator very easily and extendable to short-channel devices. We also propose a simple physics-based perturbation technique by which the surface potentials of an asymmetric device could be obtained just by solving the input voltage equation of SDG devices for small asymmetry cases. The proposed model, which shows excellent agreement with numerical and TCAD simulations, is implemented in a professional circuit simulator through the Verilog-A interface and demonstrated for a 101-stage ring oscillator simulation. It is also shown that the proposed model preserves the source/drain symmetry, which is essential for RF circuit design.

Cause and Effect of Feedback: Multiphase Gas in Cluster Cores Heated by AGN Jets

Multiwavelength data indicate that the X-ray-emitting plasma in the cores of galaxy clusters is not cooling catastrophically. To a large extent, cooling is offset by heating due to active galactic nuclei (AGNs) via jets. The cool-core clusters, with cooler/denser plasmas, show multiphase gas and signs of some cooling in their cores. These observations suggest that the cool core is locally thermally unstable while maintaining global thermal equilibrium. Using high-resolution, three-dimensional simulations we study the formation of multiphase gas in cluster cores heated by collimated bipolar AGN jets. Our key conclusion is that spatially extended multiphase filaments form only when the instantaneous ratio of the thermal instability and free-fall timescales (t(TI)/t(ff)) falls below a critical threshold of approximate to 10. When this happens, dense cold gas decouples from the hot intracluster medium (ICM) phase and generates inhomogeneous and spatially extended Ha filaments. These cold gas clumps and filaments ``rain'' down onto the central regions of the core, forming a cold rotating torus and in part feeding the supermassive black hole. Consequently, the self-regulated feedback enhances AGN heating and the core returns to a higher entropy level with t(TI)/t(ff) > 10. Eventually, the core reaches quasi-stable global thermal equilibrium, and cold filaments condense out of the hot ICM whenever t(TI)/t(ff) less than or similar to 10. This occurs despite the fact that the energy from AGN jets is supplied to the core in a highly anisotropic fashion. The effective spatial redistribution of heat is enabled in part by the turbulent motions in the wake of freely falling cold filaments. Increased AGN activity can locally reverse the cold gas flow, launching cold filamentary gas away from the cluster center. Our criterion for the condensation of spatially extended cold gas is in agreement with observations and previous idealized simulations.

Finite Element Method For A Nonlocal Problem Of Kirchhoff Type

The nonlocal term in the nonlinear equations of Kirchhoff type causes difficulties when the equation is solved numerically by using the Newton-Raphson method. This is because the Jacobian of the Newton-Raphson method is full. In this article, the finite element system is replaced by an equivalent system for which the Jacobian is sparse. We derive quasi-optimal error estimates for the finite element method and demonstrate the results with numerical experiments.

Energy absorption behaviours of CSM-based GFRC plates with hemispherical features

In the present study, the mechanical behaviour of CSM (chopped strand mat)-based GFRC (glass fibre-reinforced composite) plates with single and multiple hemispheres under compressive loads has been investigated both experimentally and numerically. The basic stress-strain behaviours arc identified with quasi-static tests on two-ply coupon laminates and short cylinders, and these are followed up with compressive tests in a UTM (universal testing machine) on single- and multiple-hemisphere plates. The ability of an explicit LS-DYNA solver in predicting the complex material behaviour of composite hemispheres, including failure, is demonstrated. The relevance and scalability of the present class of structural components as `force-multipliers' and `energy-multipliers' have been justified by virtue of findings that as the number of hemispheres in a panel increased from one to four, peak load and average absorbed energy rose by factors of approximately four and six, respectively. The performance of a composite hemisphere has been compared to similar-sized steel and aluminium hemispheres, and the former is found to be of distinctly higher specific energy than the steel specimen. A simulation-based study has also been carried out on a composite 2 x 2-hemisphere panel under impact loads and its behaviour approaching that of an ideal energy absorber has been predicted. In summary, the present investigation has established the efficacy of composite plates with hemispherical force multipliers as potential energy-absorbing countermeasures and the suitability of CAE (computer-aided engineering) for their design.

Viscoelastic, Mechanical and DOE-Based Study on PP-Nanocomposites

This paper deals with the quasi-static and dynamic mechanical analysis of montmorillonite filled polypropylene composites. Nanocomposites were prepared by blending montmorillonite (nanoclay) varying from 3 to 9% by weight with polypropylene. The dynamic mechanical properties such as storage modulus, loss modulus and mechanical loss factor of PP and nano-composites were investigated by varying temperature and frequencies. Results showed better mechanical and thermomechanical properties at higher concentration of nanoclay. Regression-based models through design of experiments (DOE) were developed to find the storage modulus and compared with theoretical models and DOE-based models.

Electromechanical dynamics and optimization of pectoral fin-based ionic polymer-metal composite underwater propulsor

Ionic polymer-metal composites are soft artificial muscle-like bending actuators, which can work efficiently in wet environments such as water. Therefore, there is significant motivation for research on the development and design analysis of ionic polymer-metal composite based biomimetic underwater propulsion systems. Among aquatic animals, fishes are efficient swimmers with advantages such as high maneuverability, high cruising speed, noiseless propulsion, and efficient stabilization. Fish swimming mechanisms provide biomimetic inspiration for underwater propulsor design. Fish locomotion can be broadly classified into body and/or caudal fin propulsion and median and/or paired pectoral fin propulsion. In this article, the paired pectoral fin-based oscillatory propulsion using ionic polymer-metal composite for aquatic propulsor applications is studied. Beam theory and the concept of hydrodynamic function are used to describe the interaction between the beam and water. Furthermore, a quasi-steady blade element model that accounts for unsteady phenomena such as added mass effects, dynamic stall, and the cumulative Wagner effect is used to obtain hydrodynamic performance of the ionic polymer-metal composite propulsor. Dynamic characteristics of ionic polymer-metal composite fin are analyzed using numerical simulations. It is shown that the use of optimization methods can lead to significant improvement in performance of the ionic polymer-metal composite fin.

Increased time-dependent room temperature plasticity in metallic glass nanopillars and its size-dependency

Room temperature, uniaxial compression creep experiments were performed on micro-/nano-sized pillars (having diameters in the range of 250-2000 nm) of a Zr-based bulk metallic glass (BMG) to investigate the influence of sample size on the time-dependent plastic deformation behavior in amorphous alloys. Experimental results reveal that plastic deformation indeed occurs at ambient temperature and at stresses that are well below the nominal quasi-static yield stress. At a given stress, higher total strains accrue in the smaller specimens. In all cases, plastic deformation was found to be devoid of shear bands, i.e., it occurs in homogeneous manner. The stress exponent obtained from the slope of the linear relation between strain rate and applied stress also shows a strong size effect, which is rationalized in terms of the amount of free volume created during deformation and the surface-to-volume ratio of the pillar. (C) 2012 Elsevier Ltd. All rights reserved.

Monsoon sensitivity to aerosol direct radiative forcing in the community atmosphere model

Aerosol forcing remains a dominant uncertainty in climate studies. The impact of aerosol direct radiative forcing on Indian monsoon is extremely complex and is strongly dependent on the model, aerosol distribution and characteristics specified in the model, modelling strategy employed as well as on spatial and temporal scales. The present study investigates (i) the aerosol direct radiative forcing impact on mean Indian summer monsoon when a combination of quasi-realistic mean annual cycles of scattering and absorbing aerosols derived from an aerosol transport model constrained with satellite observed Aerosol Optical Depth (AOD) is prescribed, (ii) the dominant feedback mechanism behind the simulated impact of all-aerosol direct radiative forcing on monsoon and (iii) the relative impacts of absorbing and scattering aerosols on mean Indian summer monsoon. We have used CAM3, an atmospheric GCM (AGCM) that has a comprehensive treatment of the aerosol-radiation interaction. This AGCM has been used to perform climate simulations with three different representations of aerosol direct radiative forcing due to the total, scattering aerosols and black carbon aerosols. We have also conducted experiments without any aerosol forcing. Aerosol direct impact due to scattering aerosols causes significant reduction in summer monsoon precipitation over India with a tendency for southward shift of Tropical Convergence Zones (TCZs) over the Indian region. Aerosol forcing reduces surface solar absorption over the primary rainbelt region of India and reduces the surface and lower tropospheric temperatures. Concurrent warming of the lower atmosphere over the warm oceanic region in the south reduces the land-ocean temperature contrast and weakens the monsoon overturning circulation and the advection of moisture into the landmass. This increases atmospheric convective stability, and decreases convection, clouds, precipitation and associated latent heat release. Our analysis reveals a defining negative moisture-advection feedback that acts as an internal damping mechanism spinning down the regional hydrological cycle and leading to significant circulation changes in response to external radiative forcing perturbations. When total aerosol loading (both absorbing and scattering aerosols) is prescribed, dust and black carbon aerosols are found to cause significant atmospheric heating over the monsoon region but the aerosol-induced weakening of meridional lower tropospheric temperature gradient (leading to weaker summer monsoon rainfall) more than offsets the increase in summer-time rainfall resulting from the atmospheric heating effect of absorbing aerosols, leading to a net decrease of summer monsoon rainfall. Further, we have carried out climate simulations with globally constant AODs and also with the constant AODs over the extended Indian region replaced by realistic AODs. Regional aerosol radiative forcing perturbations over the Indian region is found to have impact not only over the region of loading but over remote tropical regions as well. This warrants the need to prescribe realistic aerosol properties in strategic regions such as India in order to accurately assess the aerosol impact.

Thermo-mechanical stability of a cellular assembly of carbon nanotubes in air

Carbon nanotubes (CNT) in bulk form offer outstanding structural and functional properties, and are shown to remain viscoelastic over a wide temperature range (77-1273 K) under inert conditions. We examine the quasi-static and dynamic compressive mechanical response of these cellular CNT materials in ambient air up to a temperature of 773 K. In uniaxial quasi-static compression, several displacement bursts are noted at large strains. These are results of the slippage and zipping of the CNT, and lead to significant mechanical energy absorption. Results of the dynamic mechanical analysis experiments show no degradation in storage modulus and loss coefficient for up to 20 h at 673 K. Hence, these stable cellular CNT structures can be utilized up to a maximum temperature of 673 K in air, which is much higher than the best polymers. (C) 2012 Elsevier Ltd. All rights reserved.

Local demodulation of holograms using the Riesz transform with application to microscopy

We propose a Riesz transform approach to the demodulation of digital holograms. The Riesz transform is a higher-dimensional extension of the Hilbert transform and is steerable to a desired orientation. Accurate demodulation of the hologram requires a reliable methodology by which quadrature-phase functions (or simply, quadratures) can be constructed. The Riesz transform, by itself, does not yield quadratures. However, one can start with the Riesz transform and construct the so-called vortex operator by employing the notion of quasi-eigenfunctions, and this approach results in accurate quadratures. The key advantage of using the vortex operator is that it effectively handles nonplanar fringes (interference patterns) and has the ability to compensate for the local orientation. Therefore, this method results in aberration-free holographic imaging even in the case when the wavefronts are not planar. We calibrate the method by estimating the orientation from a reference hologram, measured with an empty field of view. Demodulation results on synthesized planar as well as nonplanar fringe patterns show that the accuracy of demodulation is high. We also perform validation on real experimental measurements of Caenorhabditis elegans acquired with a digital holographic microscope. (c) 2012 Optical Society of America

MODELING HETEROSTRUCTURES WITH SCHRODINGER-POISSON-NAVIER ITERATIVE SCHEMES, EFFECT OF CARRIER CHARGE, AND INFLUENCE OF ELECTROMECHANICAL COUPLING

This paper presents a detailed investigation of the erects of piezoelectricity, spontaneous polarization and charge density on the electronic states and the quasi-Fermi level energy in wurtzite-type semiconductor heterojunctions. This has required a full solution to the coupled Schrodinger-Poisson-Navier model, as a generalization of earlier work on the Schrodinger-Poisson problem. Finite-element-based simulations have been performed on a A1N/GaN quantum well by using both one-step calculation as well as the self-consistent iterative scheme. Results have been provided for field distributions corresponding to cases with zero-displacement boundary conditions and also stress-free boundary conditions. It has been further demonstrated by using four case study examples that a complete self-consistent coupling of electromechanical fields is essential to accurately capture the electromechanical fields and electronic wavefunctions. We have demonstrated that electronic energies can change up to approximately 0.5 eV when comparing partial and complete coupling of electromechanical fields. Similarly, wavefunctions are significantly altered when following a self-consistent procedure as opposed to the partial-coupling case usually considered in literature. Hence, a complete self-consistent procedure is necessary when addressing problems requiring more accurate results on optoelectronic properties of low-dimensional nanostructures compared to those obtainable with conventional methodologies.

Cumulus clouds and convective boundary layers: a tropical perspective on two turbulent shear flows

This paper is a review prepared for the second Marseille Colloquium on the mechanics of turbulence, held in 2011, 50 years after the first. The review covers recent developments in our understanding of the large-scale dynamics of cumulus cloud flows and of the atmospheric boundary layer in the low-wind convective regime that is often encountered in the tropics. It has recently been shown that a variety of cumulus cloud forms and life cycles can be experimentally realized in the laboratory, with the transient diabatic plume taken as the flow model for a cumulus cloud. The plume is subjected to diabatic heating scaled to be dynamically similar to heat release from phase changes in clouds. The experiments are complemented by exact numerical solutions of the Navier-Stokes-Boussinesq equations for plumes with scaled off-source heating. The results show that the Taylor entrainment coefficient first increases with heating, reaches a positive maximum and then drops rapidly to zero or even negative values. This reduction in entrainment is a consequence of structural changes in the flow, smoothing out the convoluted boundaries in the non-diabatic plume, including the tongues engulfing the ambient flow. This is accompanied by a greater degree of mixedness in the core flow because of lower dilution by the ambient fluid. The cloud forms generated depend strongly on the history of the diabatic heating profile in the vertical direction. The striking effects of heating on the flow are attributable to the operation of the baroclinic torque due to the temperature field. The mean baroclinic torque is shown to peak around a quasi-cylindrical sheet situated midway between the axis of the flow and the edges. This torque is shear-enhancing and folds down the engulfment tongues. The increase in mixedness can be traced to an explosive growth in the enstrophy, triggered by a strong fluctuating baroclinic torque that acts as a source, especially at the higher wave numbers, thus enhancing the mixedness. In convective boundary layers field measurements show that, under conditions prevailing in the tropics, the eddy fluxes of momentum and energy do not follow the Monin-Obukhov similarity. Instead, the eddy momentum flux is found to be linear in the wind speed at low winds; and the eddy heat flux is, to a first approximation, governed by free convection laws, with wind acting as a small perturbation on a regime of free convection. A new boundary layer code, based on heat flux scaling rather than wall-stress scaling, shows promising improvements in predictive skills of a general circulation model.