Time scales for transitions between free-energy minima of a dense hard-sphere system

Time scales associated with activated transitions between glassy metastable states of a free-energy functional appropriate for a dense hard-sphere system are calculated by using a new Monte Carlo method for the local density variables. In particular, we calculate the time the system, initially placed in a shallow glassy minimum of the free-energy, spends in the neighborhood of this minimum before making a transition to the basin of attraction of another free-energy minimum. This time scale is found to increase as the average density is increased. We find a crossover density near which this time scale increases very sharply and becomes longer than the longest times accessible in our simulation. This time scale does not show any evidence of increasing with sample size

Electron-Beam-Induced Modifications in High-Density Polyethylene

Post-irradiation studies have been carried out to elucidate the effects of electron beam irradiation on the structural, optical, dielectric, and thermal properties of high-density polyethylene (HDPE) films. The experimental results showed that both the optical band gap and activation energy of HDPE films decreases with an increase in the doses of electron radiation. The electrical measurements showed that dielectric constant and the ac conductivity of HDPE increases with an increase in the dose of electron radiation. The thermal analysis carried out using DSC and TGA revealed that the melting temperature, degree of crystallinity, and thermal stability of the HDPE films increased, obviously, due to the predominant cross-linking reaction following high doses of electron irradiation.

Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model

The two-phase thermodynamic (2PT) model is used to determine the absolute entropy and energy of carbon dioxide over a wide range of conditions from molecular dynamics trajectories. The 2PT method determines the thermodynamic properties by applying the proper statistical mechanical partition function to the normal modes of a fluid. The vibrational density of state (DoS), obtained from the Fourier transform of the velocity autocorrelation function, converges quickly, allowing the free energy, entropy, and other thermodynamic properties to be determined from short 20-ps MD trajectories. The anharmonic effects in the vibrations are accounted for by the broadening of the normal modes into bands from sampling the velocities over the trajectory. The low frequency diffusive modes, which lead to finite DoS at zero frequency, are accounted for by considering the DoS as a superposition of gas-phase and solid-phase components (two phases). The analytical decomposition of the DoS allows for an evaluation of properties contributed by different types of molecular motions. We show that this 2PT analysis leads to accurate predictions of entropy and energy of CO2 over a wide range of conditions (from the triple point to the critical point of both the vapor and the liquid phases along the saturation line). This allows the equation of state of CO2 to be determined, which is limited only by the accuracy of the force field. We also validated that the 2PT entropy agrees with that determined from thermodynamic integration, but 2PT requires only a fraction of the time. A complication for CO2 is that its equilibrium configuration is linear, which would have only two rotational modes, but during the dynamics it is never exactly linear, so that there is a third mode from rotational about the axis. In this work, we show how to treat such linear molecules in the 2PT framework.

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.

A method of tracking the peak power points for a variable speed wind energy conversion system

In this paper, a method of tracking the peak power in a wind energy conversion system (WECS) is proposed, which is independent of the turbine parameters and air density. The algorithm searches for the peak power by varying the speed in the desired direction. The generator is operated in the speed control mode with the speed reference being dynamically modified in accordance with the magnitude and direction of change of active power. The peak power points in the P-omega curve correspond to dP/domega = 0. This fact is made use of in the optimum point search algorithm. The generator considered is a wound rotor induction machine whose stator is connected directly to the grid and the rotor is fed through back-to-back pulse-width-modulation (PWM) converters. Stator flux-oriented vector control is applied to control the active and reactive current loops independently. The turbine characteristics are generated by a dc motor fed from a commercial dc drive. All of the control loops are executed by a single-chip digital signal processor (DSP) controller TMS320F240. Experimental results show that the performance of the control algorithm compares well with the conventional torque control method.

WEPA: Wind energy potential assessment-spatial decision support system

Spatial Decision Support System (SDSS) assist in strategic decision-making activities considering spatial and temporal variables, which help in Regional planning. WEPA is a SDSS designed for assessment of wind potential spatially. A wind energy system transforms the kinetic energy of the wind into mechanical or electrical energy that can be harnessed for practical use. Wind energy can diversify the economies of rural communities, adding to the tax base and providing new types of income. Wind turbines can add a new source of property value in rural areas that have a hard time attracting new industry. Wind speed is extremely important parameter for assessing the amount of energy a wind turbine can convert to electricity: The energy content of the wind varies with the cube (the third power) of the average wind speed. Estimation of the wind power potential for a site is the most important requirement for selecting a site for the installation of a wind electric generator and evaluating projects in economic terms. It is based on data of the wind frequency distribution at the site, which are collected from a meteorological mast consisting of wind anemometer and a wind vane and spatial parameters (like area available for setting up wind farm, landscape, etc.). The wind resource is governed by the climatology of the region concerned and has large variability with reference to space (spatial expanse) and time (season) at any fixed location. Hence the need to conduct wind resource surveys and spatial analysis constitute vital components in programs for exploiting wind energy. SDSS for assessing wind potential of a region / location is designed with user friendly GUI’s (Graphic User Interface) using VB as front end with MS Access database (backend). Validation and pilot testing of WEPA SDSS has been done with the data collected for 45 locations in Karnataka based on primary data at selected locations and data collected from the meteorological observatories of the India Meteorological Department (IMD). Wind energy and its characteristics have been analysed for these locations to generate user-friendly reports and spatial maps. Energy Pattern Factor (EPF) and Power Densities are computed for sites with hourly wind data. With the knowledge of EPF and mean wind speed, mean power density is computed for the locations with only monthly data. Wind energy conversion systems would be most effective in these locations during May to August. The analyses show that coastal and dry arid zones in Karnataka have good wind potential, which if exploited would help local industries, coconut and areca plantations, and agriculture. Pre-monsoon availability of wind energy would help in irrigating these orchards, making wind energy a desirable alternative.

Register File Energy Optimization for Snooping Based Clustered VLIW Architectures

Frequent accesses to the register file make it one of the major sources of energy consumption in ILP architectures. The large number of functional units connected to a large unified register file in VLIW architectures make power dissipation in the register file even worse because of the need for a large number of ports. High power dissipation in a relatively smaller area occupied by a register file leads to a high power density in the register file and makes it one of the prime hot-spots. This makes it highly susceptible to the possibility of a catastrophic heatstroke. This in turn impacts the performance and cost because of the need for periodic cool down and sophisticated packaging and cooling techniques respectively. Clustered VLIW architectures partition the register file among clusters of functional units and reduce the number of ports required thereby reducing the power dissipation. However, we observe that the aggregate accesses to register files in clustered VLIW architectures (and associated energy consumption) become very high compared to the centralized VLIW architectures and this can be attributed to a large number of explicit inter-cluster communications. Snooping based clustered VLIW architectures provide very limited but very fast way of inter-cluster communication by allowing some of the functional units to directly read some of the operands from the register file of some of the other clusters. In this paper, we propose instruction scheduling algorithms that exploit the limited snooping capability to reduce the register file energy consumption on an average by 12% and 18% and improve the overall performance by 5% and 11% for a 2-clustered and a 4-clustered machine respectively, over an earlier state-of-the-art clustered scheduling algorithm when evaluated in the context of snooping based clustered VLIW architectures.

Effect of density variation and non-covalent functionalization on the compressive behavior of carbon nanotube arrays

Arrays of aligned carbon nanotubes (CNTs) have been proposed for different applications, including electrochemical energy storage and shock-absorbing materials. Understanding their mechanical response, in relation to their structural characteristics, is important for tailoring the synthesis method to the different operational conditions of the material. In this paper, we grow vertically aligned CNT arrays using a thermal chemical vapor deposition system, and we study the effects of precursor flow on the structural and mechanical properties of the CNT arrays. We show that the CNT growth process is inhomogeneous along the direction of the precursor flow, resulting in varying bulk density at different points on the growth substrate. We also study the effects of non-covalent functionalization of the CNTs after growth, using surfactant and nanoparticles, to vary the effective bulk density and structural arrangement of the arrays. We find that the stiffness and peak stress of the materials increase approximately linearly with increasing bulk density.

Effect of pairing fluctuations on low-energy electronic spectra in cuprate superconductors

We describe here a minimal theory of tight-binding electrons moving on the square planar Cu lattice of the hole-doped cuprates and mixed quantum mechanically with their own Cooper pairs. The superconductivity occurring at the transition temperature T(c) is the long-range, d-wave symmetry phase coherence of these Cooper pairs. Fluctuations, necessarily associated with incipient long-range superconducting order, have a generic large-distance behavior near T(c). We calculate the spectral density of electrons coupled to such Cooper-pair fluctuations and show that features observed in angle resolved photoemission spectroscopy (ARPES) experiments on different cuprates above T(c) as a function of doping and temperature emerge naturally in this description. These include ``Fermi arcs'' with temperature-dependent length and an antinodal pseudogap, which fills up linearly as the temperature increases toward the pseudogap temperature. Our results agree quantitatively with experiment. Below T(c), the effects of nonzero superfluid density and thermal fluctuations are calculated and compared successfully with some recent ARPES experiments, especially the observed bending or deviation of the superconducting gap from the canonical d-wave form.

Interactions between oppositely-charged vs. those between like-charged species in crystal of aminoacetonitrile picrate: a charge density investigation

Energy and charge aspects of two types of ion association - between oppositely-charged and between like-charged species - were quantified using the topological analysis of the electron density function derived from the low-temperature X-ray diffraction experiment for a crystal of aminoacetonitrile picrate (sp. gr. Cmca, Z = 8, R = 0.0187), providing an experimental evidence of their ``equal rights'' in crystal packing formation.

Density matrix renormalization group algorithm for Bethe lattices of spin-1/2 or spin-1 sites with Heisenberg antiferromagnetic exchange

A density matrix renormalization group (DMRG) algorithm is presented for the Bethe lattice with connectivity Z = 3 and antiferromagnetic exchange between nearest-neighbor spins s = 1/2 or 1 sites in successive generations g. The algorithm is accurate for s = 1 sites. The ground states are magnetic with spin S(g) = 2(g)s, staggered magnetization that persists for large g > 20, and short-range spin correlation functions that decrease exponentially. A finite energy gap to S > S(g) leads to a magnetization plateau in the extended lattice. Closely similar DMRG results for s = 1/2 and 1 are interpreted in terms of an analytical three-site model.

Dependence of diffusivity on density and solute diameter in liquid phase: A molecular dynamics study of Lennard-Jones system

Investigations into the variation of self-diffusivity with solute radius, density, and degree of disorder of the host medium is explored. The system consists of a binary mixture of a relatively smaller sized solute, whose size is varied and a larger sized solvent interacting via Lennard-Jones potential. Calculations have been performed at three different reduced densities of 0.7, 0.8, and 0.933. These simulations show that diffusivity exhibits a maximum for some intermediate size of the solute when the solute diameter is varied. The maximum is found at the same size of the solute at all densities which is at variance with the prediction of the levitation effect. In order to understand this anomaly, additional simulations were carried out in which the degree of disorder has been varied while keeping the density constant. The results show that the diffusivity maximum gradually disappears with increase in disorder. Disorder has been characterized by means of the minimal spanning tree. Simulations have also been carried out in which the degree of disorder is constant and only the density is altered. The results from these simulations show that the maximum in diffusivity now shifts to larger distances with decrease in density. This is in agreement with the changes in void and neck distribution with density of the host medium. These results are in excellent agreement with the predictions of the levitation effect. They suggest that the effect of disorder is to shift the maximum in diffusivity towards smaller solute radius while that of the decrease in density is to shift it towards larger solute radius. Thus, in real systems where the degree of disorder is lower at higher density and vice versa, the effect due to density and disorder have opposing influences. These are confirmed by the changes seen in the velocity autocorrelation function, self part of the intermediate scattering function and activation energy. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.3701619]

Carrier concentration dependence of donor activation energy in n-type GaN epilayers grown on Si (111) by plasma-assisted MBE

The n-type GaN layers were grown by plasma-assisted MBE and either intentionally doped with Si or unintentionally doped. The optical characteristics of a donor level in Si-doped, GaN were studied in terms of photoluminescence (PL) spectroscopy as a function of electron concentration. Temperature dependent PL measurements allowed us to estimate the activation energy of a Si-related donor from temperature-induced decay of PL intensity. PL peak positions, full width at half maximum of PL and activation energies are found to be proportional to the cube root of carrier density. The involvement of donor levels is supported by the temperature-dependent electron concentration measurements. (C) 2012 Elsevier Ltd. All rights reserved.

Charge Density Analysis of Ferulic Acid: Robustness of a Trifurcated C-H center dot center dot center dot O Hydrogen Bond

The toplogical features of a sporadic trifurcated C-H center dot center dot center dot O interaction region, where an oxygen atom acts as an acceptor of three weak hydrogen bonds, has been investigated by experimental and theoretical charge density analysis of ferulic acid. The interaction energy of the asymmetric molecular dimer formed by the trifurcated C-H center dot center dot center dot O motif, based on the multipolar model, is shown to be greater than the corresponding asymmetric O-H center dot center dot center dot O dimer in this crystal structure. Further, the hydrogen bond energies associated with these interaction motifs have been estimated from the local kinetic and potential energy densities at the bond critical points. The trends suggest that the interaction energy of the trifurcated C-H center dot center dot center dot O region is comparable to that of a single O-H center dot center dot center dot O hydrogen bond.

Role of carrier density and disorder on anisotropic charge transport in polypyrrole

Polypyrrole (PPy) has been synthesized electrochemically on platinum substrate by varying synthesis temperature and dopant concentration. The charge transport in PPy has been investigated as a function of temperature for both in-plane and out-of-plane geometry in a wide temperature range of 5K-300 K. The charge transport showed strong anisotropy and various mechanisms were used to explain the transport. The conductivity ratio, sigma(r) = sigma(300 K)/sigma(5 K) is calculated for each sample to quantify the relative disorder. At all the temperatures, the conductivity values for in-plane transport are found to be more for PPy synthesized at lower temperature, while the behavior is found to be different for out-of-plane transport. The carrier density is found to play a crucial role in case of in-plane transport. An effort has been made to correlate charge transport to morphology by analyzing temperature and frequency dependence of conductivity. Charge transport in lateral direction is found to be dominated by hopping whereas tunneling mechanisms are dominated in vertical direction. Parameters such as density of states at the Fermi level N(E-F)], average hopping distance (R), and average hopping energy (W) have been estimated for each samples in both geometry. (C) 2013 American Institute of Physics. http://dx.doi.org/10.1063/1.4775405]