The Carriers of the Interstellar Unidentified Infrared Emission Features: Constraints from the Interstellar C-H Stretching Features at 3.2-3.5 Micrometers

The unidentified infrared emission (UIE) features at 3.3, 6.2, 7.7, 8.6, and 11.3 micrometer, commonly attributed to polycyclic aromatic hydrocarbon (PAH) molecules, have been recently ascribed to mixed aromatic/aliphatic organic nanoparticles. More recently, an upper limit of <9% on the aliphatic fraction (i.e., the fraction of carbon atoms in aliphatic form) of the UIE carriers based on the observed intensities of the 3.4 and 3.3 micrometer emission features by attributing them to aliphatic and aromatic C-H stretching modes, respectively, and assuming A_34./A_3.3~0.68 derived from a small set of aliphatic and aromatic compounds, where A_3.4 and A_3.3 are respectively the band strengths of the 3.4 micrometer aliphatic and 3.3 micrometer aromatic C-H bonds. To improve the estimate of the aliphatic fraction of the UIE carriers, here we analyze 35 UIE sources which exhibit both the 3.3 and 3.4 micrometer C-H features and determine I_3.4/I_3.3, the ratio of the power emitted from the 3.4 micrometer feature to that from the 3.3 micrometer feature. We derive the median ratio to be ~ 0.12. We employ density functional theory and second-order perturbation theory to compute A_3.4/A_3.3 for a range of methyl-substituted PAHs. The resulting A_3.4/A_3.3 ratio well exceeds 1.4, with an average ratio of ~1.76. By attributing the 3.4 micrometer feature exclusively to aliphatic C-H stretch (i.e., neglecting anharmonicity and superhydrogenation), we derive the fraction of C atoms in aliphatic form to be ~2%. We therefore conclude that the UIE emitters are predominantly aromatic.Comment: 14 pages, 5 figures, 1 table; accepted for publication in The Astrophysical Journa

First-principles investigation of 180-degree domain walls in BaTiO_3

We present a first-principles study of 180-degree ferroelectric domain walls in tetragonal barium titanate. The theory is based on an effective Hamiltonian that has previously been determined from first-principles ultrasoft-pseudopotential calculations. Statistical properties are investigated using Monte Carlo simulations. We compute the domain-wall energy, free energy, and thickness, analyze the behavior of the ferroelectric order parameter in the interior of the domain wall, and study its spatial fluctuations. An abrupt reversal of the polarization is found, unlike the gradual rotation typical of the ferromagnetic case.Comment: Revtex (preprint style, 13 pages) + 3 postscript figures. A version in two-column article style with embedded figures is available at http://electron.rutgers.edu/~dhv/preprints/index.html#pad_wal

Aperiodic Quantum Random Walks

We generalize the quantum random walk protocol for a particle in a one-dimensional chain, by using several types of biased quantum coins, arranged in aperiodic sequences, in a manner that leads to a rich variety of possible wave function evolutions. Quasiperiodic sequences, following the Fibonacci prescription, are of particular interest, leading to a sub-ballistic wavefunction spreading. In contrast, random sequences leads to diffusive spreading, similar to the classical random walk behaviour. We also describe how to experimentally implement these aperiodic sequences.Comment: 4 pages and 4 figure

The Carriers of the "Unidentified" Infrared Emission Features: Clues from Polycyclic Aromatic Hydrocarbons with Aliphatic Sidegroups

The "unidentified" infrared emission (UIE) features at 3.3, 6.2, 7.7, 8.6, and 11.3 $\mu$m are ubiquitously seen in various astrophysical regions. The UIE features are characteristic of the stretching and bending vibrations of aromatic hydrocarbons. The 3.3 $\mu$m feature resulting from aromatic C--H stretches is often accompanied by a weaker feature at 3.4 $\mu$m often attributed to aliphatic C--H stretches. The ratio of the observed intensity of the 3.3 $\mu$m aromatic C--H feature ($I_{3.3}$) to that of the 3.4 $\mu$m aliphatic C--H feature ($I_{3.4}$) allows one to estimate the aliphatic fraction (i.e. $N_{\rm C,aliph}/N_{\rm C,arom}$, the number of C atoms in aliphatic units to that in aromatic rings) of the UIE carriers, provided the intrinsic oscillator strengths of the 3.3 $\mu$m aromatic C--H stretch ($A_{3.3}$) and the 3.4 $\mu$m aliphatic C--H stretch ($A_{3.4}$) are known. In this article we summarize the computational results on $A_{3.3}$ and $A_{3.4}$ and their implications for the aromaticity and aliphaticity of the UIE carriers. We use density functional theory and second-order perturbation theory to derive $A_{3.3}$ and $A_{3.4}$ from the infrared vibrational spectra of seven PAHs with various aliphatic substituents (e.g., methyl-, dimethyl-, ethyl-, propyl-, butyl-PAHs, and PAHs with unsaturated alkyl-chains). The mean band strengths of the aromatic ($A_{3.3}$) and aliphatic ($A_{3.4}$) C--H stretches are derived and then employed to estimate the aliphatic fraction of the UIE carriers by comparing $A_{3.4}$/$A_{3.3}$ with $I_{3.4}$/$I_{3.3}$. We conclude that the UIE emitters are predominantly aromatic, as revealed by the observationally-derived ratio ~ 0.12 and the computationally-derived ratio ~ 1.76 which suggest an upper limit of $N_{\rm C,aliph}/N_{\rm C,arom}$ ~ 0.02 for the aliphatic fraction of the UIE carriers.Comment: 67 pages, 18 figures, 8 tables; invited article accepted for publication in "New Astronomy Review"; a considerable fraction of this article is concerned with the computational techniques and results, readers who are mainly interested in astrophysics may wish to only read "Introduction", and "Astrophysical Implications

Effect of quantum fluctuations on structural phase transitions in SrTiO_3 and BaTiO_3

Using path-integral Monte Carol simulations and an ab initio effective Hamiltonian, we study the effects of quantum fluctuations on structural phase transitions in the cubic perovskite compounds SrTiO3 and BaTiO3. We find quantum fluctuations affect ferroelectric (FE) transitions more strongly than antiferrodistortive (AFD) ones, even though the effective mass of a single FE local mode is larger. For SrTiO3 we find that the quantum fluctuations suppress the FE transition completely, and reduce the AFD transition temperature from 130K to 110K. For BaTiO3, quantum fluctuations do not affect the order of the transition, but do reduce the transition temperature by 35-50 K. The implications of the calculations are discussed.Comment: Revtex (preprint style, 14 pages) + 2 postscript figures. A version in two-column article style with embedded figures is available at http://electron.rutgers.edu/~dhv/preprints/index.html#wz_qs

A Semi-parametric Technique for the Quantitative Analysis of Dynamic Contrast-enhanced MR Images Based on Bayesian P-splines

Dynamic Contrast-enhanced Magnetic Resonance Imaging (DCE-MRI) is an important tool for detecting subtle kinetic changes in cancerous tissue. Quantitative analysis of DCE-MRI typically involves the convolution of an arterial input function (AIF) with a nonlinear pharmacokinetic model of the contrast agent concentration. Parameters of the kinetic model are biologically meaningful, but the optimization of the non-linear model has significant computational issues. In practice, convergence of the optimization algorithm is not guaranteed and the accuracy of the model fitting may be compromised. To overcome this problems, this paper proposes a semi-parametric penalized spline smoothing approach, with which the AIF is convolved with a set of B-splines to produce a design matrix using locally adaptive smoothing parameters based on Bayesian penalized spline models (P-splines). It has been shown that kinetic parameter estimation can be obtained from the resulting deconvolved response function, which also includes the onset of contrast enhancement. Detailed validation of the method, both with simulated and in vivo data, is provided

Generation adequacy assessment for power systems with wind turbine and energy storage

Wind power has been considered as an environmental friendly electrical generation resource; however, the high wind power penetration can lead to high-risk levels in power system reliability. Energy storage system (ESS) is a promising means to smooth variations of wind power and improve the system reliability. Simulation models for assessing generation adequacies of power systems with wind power generation system (WPGS) and ESS are presented in this paper. The impacts of different wind power penetration levels on the reliability benefits from ESS are analyzed in the first case-study, when the WPGS is utilized to replace the conventional generators with same total rated power capacity. In the second case-study, the WPGS and ESS are installed to meet the annual growth of load demand and maintain the generation adequacy levels. The Monte Carlo simulation is used to simulate the operation of generating units and ESS, considering the force outage rates (FOR) of generators and random fluctuations of wind speeds. ©2010 IEEE.published_or_final_versionThe Innovative Smart Grid Technologies (ISGT) Conference, Gaithersburg, MD., 19-21 January 2010. In Proceedings of ISGT, 2010, p. 1-

A New Supersymmetric and Exactly Solvable Model of Correlated Electrons

A new lattice model is presented for correlated electrons on the unrestricted $4^L$-dimensional electronic Hilbert space $\otimes_{n=1}^L{\bf C}^4$ (where $L$ is the lattice length). It is a supersymmetric generalization of the Hubbard model, but differs from the extended Hubbard model proposed by Essler, Korepin and Schoutens. The supersymmetry algebra of the new model is superalgebra $gl(2|1)$. The model contains one symmetry-preserving free real parameter which is the Hubbard interaction parameter $U$, and has its origin here in the one-parameter family of inequivalent typical 4-dimensional irreps of $gl(2|1)$. On a one-dimensional lattice, the model is exactly solvable by the Bethe ansatz.Comment: 10 pages, LaTex. (final version to appear in Phys.Rev.Lett.

A New Solution of the Yang-Baxter Equation Related to the Adjoint Representation of UqB2U_{q}B_{2}

A new solution of the Yang-Baxter equation, that is related to the adjoint representation of the quantum enveloping algebra $U_{q}B_{2}$, is obtained by fusion formulas from a non-standard solution.Comment: 16 pages (Latex), Preprint BIHEP-TH-93-3