Study of linear and nonlinear optical properties of dendrimers using density matrix renormalization group method

We have used the density matrix renormalization group (DMRG) method to study the linear and nonlinear optical responses of first generation nitrogen based dendrimers with donor acceptor groups. We have employed Pariser–Parr–Pople Hamiltonian to model the interacting pi electrons in these systems. Within the DMRG method we have used an innovative scheme to target excited states with large transition dipole to the ground state. This method reproduces exact optical gaps and polarization in systems where exact diagonalization of the Hamiltonian is possible. We have used a correction vector method which tacitly takes into account the contribution of all excited states, to obtain the ground state polarizibility, first hyperpolarizibility, and two photon absorption cross sections. We find that the lowest optical excitations as well as the lowest excited triplet states are localized. It is interesting to note that the first hyperpolarizibility saturates more rapidly with system size compared to linear polarizibility unlike that of linear polyenes.

Starburst in the ultraluminous galaxy Arp 220: Constraints from observations of radio recombination lines and continuum

We present observations of radio recombination lines (RRL) from the starburst galaxy Arp 220 at 8.1 GHz (H92 alpha) and 1.4 GHz (H167 alpha and H165 alpha) and at 84 GHz (H42 alpha), 96 GHz (H40 alpha) and 207 GHz (H31 alpha) using the Very Large Array and the IRAM 30 m telescope, respectively. RRLs were detected at all the frequencies except 1.4 GHz, where a sensitive upper limit was obtained. We also present continuum flux measurements at these frequencies as well as at 327 MHz made with the VLA. The continuum spectrum, which has a spectral index alpha similar to -0.6 (S-nu proportional to nu(alpha)) between 5 and 10 GHz, shows a break near 1.5 GHz, a prominent turnover below 500 MHz, and a flatter spectral index above 50 GHz. We show that a model with three components of ionized gas with different densities and area covering factors can consistently explain both RRL and continuum data. The total mass of ionized gas in the three components is 3.2 x 10(7) M., requiring 3 x 10(5) O5 stars with a total Lyman continuum production rate N-Lyc similar to 1.3 x 10(55) photons s(-1). The ratio of the expected to observed Br alpha and Br gamma fluxes implies a dust extinction A(V) similar to 45 mag. The derived Lyman continuum photon production rate implies a continuous star formation rate (SFR) averaged over the lifetime of OB stars of similar to 240 M yr(-1). The Lyman continuum photon Production rate of similar to 3% associated with the high-density H II regions implies a similar SFR at recent epochs (t < 10(5) yr). An alternative model of high-density gas, which cannot be excluded on the basis of the available data, predicts 10 times higher SFR at recent epochs. If confirmed, this model implies that star formation in Arp 220 consists of multiple starbursts of very high SFR (few times 10(3) M. yr(-1)) and short duration (similar to 10(5) yr). The similarity of IR excess, L-IR/L-Ly alpha similar to 24, in Arp 220 to values observed in starburst galaxies shows that most of the high luminosity of Arp 220 is due to the ongoing starburst rather than to a hidden active galactic nucleus (AGN). A comparison of the IR excesses in Arp 220, the Galaxy, and M33 indicates that the starburst in Arp 220 has an initial mass function that is similar to that in normal galaxies and has a duration longer than 107 yr. If there was no infall of gas during this period, then the star formation efficiency (SFE) in Arp 220 is similar to 50%. The high SFR and SFE in Arp 220 is consistent with their known dependences on mass and density of gas in star-forming regions of normal galaxies.

A density matrix renormalization group study of low-lying excitations of polythiophene within a Pariser-Parr-Pople model

Symmetrized density-matrix-renormalization-group calculations have been carried out, within Pariser-Parr-Pople Hamiltonian, to explore the nature of the ground and low-lying excited states of long polythiophene oligomers. We have exploited C-2 symmetry and spin parity of the system to obtain excited states of experimental interest, and studied the lowest dipole allowed excited state and lowest dipole forbidden two photon state, for different oligomer sizes. In the long system limit, the dipole allowed excited state always lies below the lowest dipole forbidden two-photon state which implies, by Kasha rule, that polythiophene fluoresces strongly. The lowest triplet state lies below two-photon state as usual in conjugated polymers. We have doped the system with a hole and an electron and obtained the charge excitation gap and the binding energy of the 1(1)B(u)(-) exciton. We have calculated the charge density of the ground, one-photon and two-photon states for the longer system size of 10 thiophene rings to characterize these states. We have studied bond order in these states to get an idea about the equilibrium excited state geometry of the system. We have also studied the charge density distribution of the singly and doubly doped polarons for longer system size, and observe that polythiophenes do not support bipolarons.

Density-matrix renormalization-group study of low-lying excitations of polyacene within a Pariser-Parr-Pople model

We have carried out symmetrized density-matrix renormalization-group calculations to study the nature of excited states of long polyacene oligomers within a Pariser-Parr-Pople Hamiltonian. We have used the C-2 symmetry, the electron-hole symmetry, and the spin parity of the system in our calculations. We find that there is a crossover in the lowest dipole forbidden two-photon state and the lowest dipole allowed excited state with size of the oligomer. In the long system limit, the two-photon state lies below the lowest dipole allowed excited state. The triplet state lies well below the two-photon state and energetically does not correspond to its description as being made up of two triplets. These results are in agreement with the general trends in linear conjugated polymers. However, unlike in linear polyenes wherein the two-photon state is a localized excitation, we find that in polyacenes, the two-photon excitation is spread out over the system. We have doped the systems with a hole and an electron and have calculated the charge excitation gap. Using the charge gap and the optical gap, we estimate the binding energy of the 1(1)B(-) exciton to be 2.09 eV. We have also studied doubly doped polyacenes and find that the bipolaron in these systems, to be composed of two separated polarons, as indicated by the calculated charge-density profile and charge-charge correlation function. We have studied bond orders in various states in order to get an idea of the excited state geometry of the system. We find that the ground state, the triplet state, the dipole allowed state, and the polaron excitations correspond to lengthening of the rung bonds in the interior of the oligomer while the two-photon excitation corresponds to the rung bond lengths having two maxima in the system.

density matrix renormalization group study of polyacene

We study the nature of excited states of long polyacene oligomers within a Pariser-Parr-Pople (PPP) Hamiltonian using the Symmetrized Density Matrix Renormalization Group (SDMRG) technique. We find a crossover between the two-photon state and the lowest dipole allowed excited state as the system size is increased from tetracene to pentacene. The spin-gap is the smallest gap. We also study the equilibrium geome tries in the ground and excited states from bond orders and bond-bond correlation functions. We find that the Peierls instability in the ground state of polyacene is conditional both from energetics and structure factors computed froth correlation functions.

Effect of N/Ga flux ratio on transport behavior of Pt/GaN Schottky diodes

GaN films were grown on c-plane sapphire by plasma-assisted molecular beam epitaxy (PAMBE). The effect of N/Ga flux ratio on structural, morphological, and optical properties was studied. The dislocation density found to increase with increasing the N/Ga ratio. The surface morphology of the films as seen by scanning electron microscopy shows pits on the surface and found that the pit density on the surface increases with N/Ga ratio. The room temperature photoluminescence study reveals the shift in band-edge emission toward the lower energy with increase in N/Ga ratio. This is believed to arise from the reduction in compressive stress in the films as is evidenced by room temperature Raman study. The transport studied on the Pt/GaN Schottky diodes showed a significant increase in leakage current with an increase in N/Ga ratio and was found to be caused by the increase in pit density as well as increase in dislocation density in the GaN films. (C) 2011 American Institute of Physics. [doi:10.1063/1.3634116]

Low-inductance axial flux BLDC motor drive for more electric aircraft

As aircraft technology is moving towards more electric architecture, use of electric motors in aircraft is increasing. Axial flux BLDC motors (brushless DC motors) are becoming popular in aero application because of their ability to meet the demand of light weight, high power density, high efficiency and high reliability. Axial flux BLDC motors, in general, and ironless axial flux BLDC motors, in particular, come with very low inductance Owing to this, they need special care to limit the magnitude of ripple current in motor winding. In most of the new more electric aircraft applications, BLDC motor needs to be driven from 300 or 600 Vdc bus. In such cases, particularly for operation from 600 Vdc bus, insulated-gate bipolar transistor (IGBT)-based inverters are used for BLDC motor drive. IGBT-based inverters have limitation on increasing the switching frequency, and hence they are not very suitable for driving BLDC motors with low winding inductance. In this study, a three-level neutral point clamped (NPC) inverter is proposed to drive axial flux BLDC motors. Operation of a BLDC motor driven from three-level NPC inverter is explained and experimental results are presented.

Nonlinear Refraction and Two-Photon Absorption in Dense 2Bi(2)O(3)-B2O3 Glasses

High density transparent glasses (7.86 g/cc) were fabricated in the 2Bi(2)O(3)-B2O3 (BBO) system. Optical band gap of the obtained glasses was found to be 2.6eV. The refractive index measured for these glasses was 2.25 +/- 0.05 at lambda=543 nm. Nonlinear refraction and absorption studies were carried out on the BBO glasses using z-scan technique a lambda=532 nm of 10 ns pulse width. The nonlinear refractive index obtained was n(2)=12.1x10(-14) cm(2)/W and nonlinear absorption coefficient was beta=15.2 cm/GW. The n(2) and beta values of the BBO glasses were large compared to the other reported high index bismuth based oxide glass systems in the literature. These were attributed to the high density, high linear refractive index, low band gap and two photon absorption associated with these glasses. The electronic origin of large nonlinearities was discussed based on bond-orbital theory.

An analysis of MONTBLEX data on heat and momentum flux at Jodhpur

Parameterization of sensible heat and momentum fluxes as inferred from an analysis of tower observations archived during MONTBLEX-90 at Jodhpur is proposed, both in terms of standard exchange coefficients C-H and C-D respectively and also according to free convection scaling. Both coefficients increase rapidly at low winds (the latter more strongly) and with increasing instability. All the sensible heat flux data at Jodhpur (wind speed at 10m <(U)over bar (10)>, < 8ms(-1)) also obey free convection scaling, with the flux proportional to the '4/3' power of an appropriate temperature difference such as that between 1 and 30 m. Furthermore, for <(U)over bar (10)> < 4 ms(-1) the momentum flux displays a linear dependence on wind speed.

Nonlinear Enzyme Kinetics Can Lead to High Metabolic Flux Control Coefficients: Implications for the Evolution of Dominance

In a classic study, Kacser & Burns (1981, Genetics 97, 639-666) demonstrated that given certain plausible assumptions, the flux in a metabolic pathway was more or less indifferent to the activity of any of the enzymes in the pathway taken singly. It was inferred from this that the observed dominance of most wild-type alleles with respect to loss-of-function mutations did not require an adaptive, meaning selectionist, explanation. Cornish-Bowden (1987, J. theor. Biol. 125, 333-338) showed that the Kacser-Burns inference was not valid when substrate concentrations were large relative to the relevant Michaelis constants. We find that in a randomly constructed functional pathway, even when substrate levels are small, one can expect high values of control coefficients for metabolic flux in the presence of significant nonlinearities as exemplified by enzymes with Hill coefficients ranging from two to six, or by the existence of oscillatory loops. Under these conditions the flux can be quite sensitive to changes in enzyme activity as might be caused by inactivating one of the two alleles in a diploid. Therefore, the phenomenon of dominance cannot be a trivial ''default'' consequence of physiology but must be intimately linked to the manner in which metabolic networks have been moulded by natural selection.

Finite volume evolution Galerkin method for hyperbolic conservation laws with spatially varying flux functions

We present a generalization of the finite volume evolution Galerkin scheme [M. Lukacova-Medvid'ova,J. Saibertov'a, G. Warnecke, Finite volume evolution Galerkin methods for nonlinear hyperbolic systems, J. Comp. Phys. (2002) 183 533-562; M. Luacova-Medvid'ova, K.W. Morton, G. Warnecke, Finite volume evolution Galerkin (FVEG) methods for hyperbolic problems, SIAM J. Sci. Comput. (2004) 26 1-30] for hyperbolic systems with spatially varying flux functions. Our goal is to develop a genuinely multi-dimensional numerical scheme for wave propagation problems in a heterogeneous media. We illustrate our methodology for acoustic waves in a heterogeneous medium but the results can be generalized to more complex systems. The finite volume evolution Galerkin (FVEG) method is a predictor-corrector method combining the finite volume corrector step with the evolutionary predictor step. In order to evolve fluxes along the cell interfaces we use multi-dimensional approximate evolution operator. The latter is constructed using the theory of bicharacteristics under the assumption of spatially dependent wave speeds. To approximate heterogeneous medium a staggered grid approach is used. Several numerical experiments for wave propagation with continuous as well as discontinuous wave speeds confirm the robustness and reliability of the new FVEG scheme.

On the relationship between finger width, velocity, and fluxes in thermohaline convection

Double-diffusive finger convection occurs in many natural processes.The theories for double-diffusive phenomena that exist at present consider systems with linear stratification in temperature and salinity. The double-diffusive systems with step change in salinity and temperature are, however, not amenable to simple stability analysis. Hence factors that control the width of the finger, velocity, and fluxes in systems that have step change in temperature and salinity have not been understood so far. In this paper we provide new physical insight regarding factors that influence finger convection in two-layer double-diffusive system through two-dimensional numerical simulations. Simulations have been carried out for density stability ratios (R-rho) from 1.5 to 10. For each density stability ratio, the thermal Rayleigh number (Ra-T) has been systematically varied from 7x10(3) to 7x10(8). Results from these simulations show how finger width, velocity, and flux ratios in finger convection are interrelated and the influence of governing parameters such as density stability ratio and the thermal Rayleigh number. The width of the incipient fingers at the time of onset of instability has been shown to vary as Ra-T-1/3. Velocity in the finger varies as Ra(T)1/3/R-rho. Results from simulation agree with the scale analysis presented in the paper. Our results demonstrate that wide fingers have lower velocities and flux ratios compared to those in narrow fingers. This result contradicts present notions about the relation between finger width and flux ratio. A counterflow heat-exchanger analogy is used in understanding the dependence of flux ratio on finger width and velocity.

How does contrasting dependence of impurity-atom diffusivity on the density of host disordered medium arise?

We report results of molecular dynamics investigations into neutral impurity diffusing within an amorphous solid as a function of the size of the diffusant and density of the host amorphous matrix. We find that self diffusivity exhibits an anomalous maximum as a function of the size of the impurity species. An analysis of properties of the impurity atom with maximum diffusivity shows that it is associated with lower mean square force, reduced backscattering of velocity autocorrelation function, near-exponential decay of the intermediate scattering function (as compared to stretched-exponential decay for other sizes of the impurity species) and lower activation energy. These results demonstrate the existence of size-dependent diffusivity maximum in disordered solids. Further, we show that the diffusivity maximum is observed at lower impurity diameters with increase in density. This is explained in terms of the Levitation parameter and the void structure of the amorphous solid. We demonstrate that these results imply contrasting dependence of self diffusivity (D) on the density of the amorphous matrix, p. D increases with p for small sizes of the impurity but shows an increase followed by a decrease for intermediate sizes of the impurity atom. For large sizes of the impurity atom, D decreases with increase in p. These contrasting dependence arises naturally from the existence of Levitation Effect.

Axially homogeneous, zero mean flow buoyancy-driven turbulence in a vertical pipe

We report an experimental study of a new type of turbulent flow that is driven purely by buoyancy. The flow is due to an unstable density difference, created using brine and water, across the ends of a long (length/diameter = 9) vertical pipe. The Schmidt number Sc is 670, and the Rayleigh number (Ra) based on the density gradient and diameter is about 10(8). Under these conditions the convection is turbulent, and the time-averaged velocity at any point is `zero'. The Reynolds number based on the Taylor microscale, Re-lambda, is about 65. The pipe is long enough for there to be an axially homogeneous region, with a linear density gradient, about 6-7 diameters long in the midlength of the pipe. In the absence of a mean flow and, therefore, mean shear, turbulence is sustained just by buoyancy. The flow can be thus considered to be an axially homogeneous turbulent natural convection driven by a constant (unstable) density gradient. We characterize the flow using flow visualization and particle image velocimetry (PIV). Measurements show that the mean velocities and the Reynolds shear stresses are zero across the cross-section; the root mean squared (r.m.s.) of the vertical velocity is larger than those of the lateral velocities (by about one and half times at the pipe axis). We identify some features of the turbulent flow using velocity correlation maps and the probability density functions of velocities and velocity differences. The flow away from the wall, affected mainly by buoyancy, consists of vertically moving fluid masses continually colliding and interacting, while the flow near the wall appears similar to that in wall-bound shear-free turbulence. The turbulence is anisotropic, with the anisotropy increasing to large values as the wall is approached. A mixing length model with the diameter of the pipe as the length scale predicts well the scalings for velocity fluctuations and the flux. This model implies that the Nusselt number would scale as (RaSc1/2)-Sc-1/2, and the Reynolds number would scale as (RaSc-1/2)-Sc-1/2. The velocity and the flux measurements appear to be consistent with the Ra-1/2 scaling, although it must be pointed out that the Rayleigh number range was less than 10. The Schmidt number was not varied to check the Sc scaling. The fluxes and the Reynolds numbers obtained in the present configuration are Much higher compared to what would be obtained in Rayleigh-Benard (R-B) convection for similar density differences.

Using lead sulphate instead of lead oxide in flux growth of yttrium iron garnet(YIG) crystals

Crystal growth of YIG from fluxes containing lead sulphate in place of lead oxide in the usual lead oxide-lead fluoride-boron oxide flux system has been tried. Lead sulphate decomposes during crystal growth giving lead oxide and sulphur trioxide. Due to the influence of sulphur trioxide in the system the yield of crystals almost doubles. There is no change either in the morphology of the crystals or their lattice parameter. It is possible that solubility of YIG is different in the new flux and the changed solubility causes the increase in yield of crystals.