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At least 55 records · Page 3

Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.

NASA Discipline Exobiology↗

Superconducting Detector Arrays for Astrophysics

The next generation of astrophysics instruments will feature an order of magnitude more photon sensors or sensors that have an order of magnitude greater sensitivity. Since detector noise scales with temperature, a number of candidate technologies have been developed that use the intrinsic advantages of detector systems that operate below 1 Kelvin. Many of these systems employ of the superconducting phenomena that occur in metals at these temperatures to build ultrasensitive detectors and low-noise, low-power readout architectures. I will present one such system in use today to meet the needs of the astrophysics community at millimeter and x-ray wavelengths. Our group at NASA in collaboration with Princeton, NIST, Boulder and a number of other groups is building large format arrays of superconducting transition edge sensors (TES) read out with multiplexed superconducting quantum interference devices (SQUID). I will present the high sensitivity we have achieved in multiplexed x-ray sensors with the TES technology and describe the construction of a 1000-sensor TES/SQUID array for microwave measurements. With our collaboration's deployment of a kilopixel TES array for 2 mm radiation at the Atacarna Cosmology Telescope in November 2007, we have first images of the lensed Cosmic Microwave Background at fine angular scales.

Chervenak, James↗

Improved Charge-Transfer Fluorescent Dyes

Improved charge-transfer fluorescent dyes have been developed for use as molecular probes. These dyes are based on benzofuran nuclei with attached phenyl groups substituted with, variously, electron donors, electron acceptors, or combinations of donors and acceptors. Optionally, these dyes could be incorporated as parts of polymer backbones or as pendant groups or attached to certain surfaces via self-assembly-based methods. These dyes exhibit high fluorescence quantum yields -- ranging from 0.2 to 0.98, depending upon solvents and chemical structures. The wavelengths, quantum yields, intensities, and lifetimes of the fluorescence emitted by these dyes vary with (and, hence, can be used as indicators of) the polarities of solvents in which they are dissolved: In solvents of increasing polarity, fluorescence spectra shift to longer wavelengths, fluorescence quantum yields decrease, and fluorescence lifetimes increase. The wavelengths, quantum yields, intensities, and lifetimes are also expected to be sensitive to viscosities and/or glass-transition temperatures. Some chemical species -- especially amines, amino acids, and metal ions -- quench the fluorescence of these dyes, with consequent reductions in intensities, quantum yields, and lifetimes. As a result, the dyes can be used to detect these species. Another useful characteristic of these dyes is a capability for both two-photon and one-photon absorption. Typically, these dyes absorb single photons in the ultraviolet region of the spectrum (wavelengths < 400 nm) and emit photons in the long-wavelength ultraviolet, visible, and, when dissolved in some solvents, near-infrared regions. In addition, these dyes can be excited by two-photon absorption at near-infrared wavelengths (600 to 800 nm) to produce fluorescence spectra identical to those obtained in response to excitation by single photons at half the corresponding wavelengths (300 to 400 nm). While many prior fluorescent dyes exhibit high quantum yields, solvent-polarity- dependent fluorescence behavior, susceptibility to quenching by certain chemical species, and/or two-photon fluorescence, none of them has the combination of all of these attributes. Because the present dyes do have all of these attributes, they have potential utility as molecular probes in a variety of applications. Examples include (1) monitoring curing and deterioration of polymers; (2) monitoring protein expression; (3) high-throughput screening of drugs; (4) monitoring such chemical species as glucose, amines, amino acids, and metal ions; and (5) photodynamic therapy of cancers and other diseases.

Meador, Michael↗

Improved Fermion Hamiltonians for Quantum Simulations

Constructing improved hamiltonians for gauge theories coupled to fermonic matter will be important for improving continuum limit extrapolations of quantum computations. In this talk we will present a formulation for simulating ASQTAD fermions for lattice computation and provide fault tolerant resource costs in terms of primitive group operations. We additionally show that the scaling of energies with respect to the lattice spacing are better than for the unimproved Hamiltonian for toy models.

Quantum Algorithms↗

The SU(2) action-angle variables

Operator angle-action variables are studied in the frame of the SU(2) algebra, and their eigenstates and coherent states are discussed. The quantum mechanical addition of action-angle variables is shown to lead to a noncommutative Hopf algebra. The group contraction is used to make the connection with the harmonic oscillator.

Ellinas, Demosthenes↗

Second International Workshop on Harmonic Oscillators

The Second International Workshop on Harmonic Oscillators was held at the Hotel Hacienda Cocoyoc from March 23 to 25, 1994. The Workshop gathered 67 participants; there were 10 invited lecturers, 30 plenary oral presentations, 15 posters, and plenty of discussion divided into the five sessions of this volume. The Organizing Committee was asked by the chairman of several Mexican funding agencies what exactly was meant by harmonic oscillators, and for what purpose the new research could be useful. Harmonic oscillators - as we explained - is a code name for a family of mathematical models based on the theory of Lie algebras and groups, with applications in a growing range of physical theories and technologies: molecular, atomic, nuclear and particle physics; quantum optics and communication theory.

Han, Daesoo↗

Atomistic Modeling of Semiconductors: Si, C, and 3C-SiC

An ongoing task of the Computational Materials Group (CMG) at the NASA Glenn Research Center is to enhance the role of atomistic simulations based on quantum-approximate methods in the study of new materials and their properties. One of the main goals of the activity continues to be breaching limitations that arise from the natural balance between accuracy, range of application, and computational simplicity. Whether that balance can be maintained while breaking new ground depends on the methods available with a minimum of constraints and limitations for the study of the energetics of arbitrary systems. The main tool used in CMG research, the Bozzolo- Ferrante-Smith (BFS) method for alloys, has no inherent constraint in its formulation, a feature that has allowed for successful research on various topics. In this article, we report on the latest development of the CMG program, namely, the extension and application of the BFS method to compound semiconductors, a departure from our previous research based primarily on metallic alloys.

Bozzolo, Guillermo↗

Pair Identity and Smooth Variation Rules Applicable for the Spectroscopic Parameters of H2O Transitions Involving High-J States

Two basic rules (i.e. the pair identity and the smooth variation) applicable for H2O transitions involving high-J states have been discovered. The origins of these rules are the properties of the energy levels and wavefunctions of H2O states with the quantum number J above certain boundaries. As a result, for lines involving high-J states in individually defined groups, all their spectroscopic parameters (i.e. the transition wavenumber, intensity, pressure-broadened half-width, pressure-induced shift, and temperature exponent) must follow these rules. One can use these rules to screen spectroscopic data provided by databases and to identify possible errors. In addition, by using extrapolation methods within the individual groups, one is able to predict the spectroscopic parameters for lines in this group involving very high-J states. The latter are required in developing high-temperature molecular spectroscopic databases such as HITEMP.

Ma, Q.↗

Coherent control in simple quantum systems

Coherent dynamics of two, three, and four-level quantum systems, simultaneously driven by concurrent laser pulses of arbitrary and different forms, is treated by using a nonperturbative, group-theoretical approach. The respective evolution matrices are calculated in an explicit form. General aspects of controllability of few-level atoms by using laser fields are treated analytically.

Prants, Sergey V.↗

Phase Transitions in Planning Problems: Design and Analysis of Parameterized Families of Hard Planning Problems

There are two common ways to evaluate algorithms: performance on benchmark problems derived from real applications and analysis of performance on parametrized families of problems. The two approaches complement each other, each having its advantages and disadvantages. The planning community has concentrated on the first approach, with few ways of generating parametrized families of hard problems known prior to this work. Our group's main interest is in comparing approaches to solving planning problems using a novel type of computational device - a quantum annealer - to existing state-of-the-art planning algorithms. Because only small-scale quantum annealers are available, we must compare on small problem sizes. Small problems are primarily useful for comparison only if they are instances of parametrized families of problems for which scaling analysis can be done. In this technical report, we discuss our approach to the generation of hard planning problems from classes of well-studied NP-complete problems that map naturally to planning problems or to aspects of planning problems that many practical planning problems share. These problem classes exhibit a phase transition between easy-to-solve and easy-to-show-unsolvable planning problems. The parametrized families of hard planning problems lie at the phase transition. The exponential scaling of hardness with problem size is apparent in these families even at very small problem sizes, thus enabling us to characterize even very small problems as hard. The families we developed will prove generally useful to the planning community in analyzing the performance of planning algorithms, providing a complementary approach to existing evaluation methods. We illustrate the hardness of these problems and their scaling with results on four state-of-the-art planners, observing significant differences between these planners on these problem families. Finally, we describe two general, and quite different, mappings of planning problems to QUBOs, the form of input required for a quantum annealing machine such as the D-Wave II.

Problems↗

Biosynthetic Porphyrins and the Origin of Photosynthesis

Since the prebiotic atmosphere was anaerobic, if not reducing, a useful function of primordial photosynthesis would have been to photooxidize reduced substrates such as Fe(+2), S(-2) or reduced organic molecules and to emit hydrogen. Experiments have shown that the early biogenic pigments uroporphyrin and coproporphyrin do photooxidize organic compounds and emit hydrogen in the presence of a platinum catalyst. These experiments were carried out in dilute aqueous solution near neutral pH under anaerobic atmosphere, and quantum yields near 10-2 were obtained. Thus relevant prebiotic conditions were maintained. Rather then to further optimize conditions, attempts were made to replace the platinum catalyst by a more prebiotically suitable catalyst. Trials with an Fe4S4(SR)4 cluster, in analogy to the present hydrogenase and nitrogenase, were not successful. However, experiments using cobalt complexes to catalyze the formation of hydrogen are promising. In analogy with biological photosynthetic systems which group pigments, electron transfer molecules and enzymes in clusters for efficiency, it was found that binding the biogenic porphyrins to the polyvinyl alcohol used to support the platinum catalyst did increase the quantum yield of the reaction. It was also found that ultraviolet light can serve to photo-oxidize porphyrinogens to porphyrins under anaerobic conditions. Thus the formation of the colorless porphyriogens by the extraordinarily simple biosynthetic pathway would not be a problem because of the prevalence of UV light in the prebiotic, anoxic atmosphere.

David Mauzerall↗

Resonant Transmissive Modulator Construction for Use in Beam Steering Array

An agile electronically configurable optical beam steering device for use in directional free-space transmission of optical signals is described. The device design employs an array of tunable resonant transmissive modulators constructed from multi-layered stacks of electro-optically active dielectric materials. Each modulator may be individually configured to transmit an optical signal with a specific amount of phase and group velocity modulation. The resulting diffractive interactions between modulator outputs provide a method for directional optical signal transmission. Of particular focus within this presentation is the optimized design of the individual modulator. It is widely known that periodic multi-layered stacks of dielectric materials exhibit reflective and transmissive resonances as described by the stack's transmission function. If an electric field is applied normal to the stack's layers, phenomena such as the electro-optic effect and/or the quantum-confined Stark effect may be employed to change the effective refractive index within the stack. This refractive index change alters the stack's transmission function and modulates the phase and group velocity of the transmitted optical signal. By varying the parameters that describe the stack's specific construction and operation, such as number of layers within the stack, refractive indexes of stack materials, layer thicknesses, and combinations of periodic verses non-periodic layer repetitions, custom transmittance functions may be generated. The transmitted optical signal carrier frequency and bandwidth must be carefully selected to maximize transmission and to minimize absorption. A computational optimization of the variables describing the stack's construction strives to maximize the amount of optical signal modulation verses applied voltage. Trade-offs between methods of increasing device performance verses the limitations of fabrication technologies are considered.

Keys, Andrew S.↗

A Group Increment Scheme for Infrared Absorption Intensities of Greenhouse Gases

A molecule's absorption in the atmospheric infrared (IR) window (IRW) is an indicator of its efficiency as a greenhouse gas. A model for estimating the absorption of a fluorinated molecule within the IRW was developed to assess its radiative impact. This model will be useful in comparing different hydrofluorocarbons and hydrofluoroethers contribution to global warming. The absorption of radiation by greenhouse gases, in particular hydrofluoroethers and hydrofluorocarbons, was investigated using ab initio quantum mechanical methods. Least squares regression techniques were used to create a model based on this data. The placement and number of fluorines in the molecule were found to affect the absorption in the IR window and were incorporated into the model. Several group increment models are discussed. An additive model based on one-carbon groups is found to work satisfactorily in predicting the ab initio calculated vibrational intensities.

Kokkila, Sara I.↗

The Unit of Lightning

For the past century, scientists have made quantitative measurements of lightning discharges. In the process, they refined the definition of a lightning unit, or basic quantum of lightning, in order to base it on observable parameters. Although many components of a lightning discharge have been identified, lightning usually occur in groups of discharges or pulses that, although complex, can be organized into units of flashes. This unit definition is based mainly on measurements of lightning from electric field, video, and ground flash lightning locating networks. More recent instrumentation with various combinations of high sensitivity, high temporal, or high spatial resolution often measure signals produced by lightning that do not cleanly divide into flashes. The data from these systems indicate the need or a more fundamental unit for lightning. Such a unit would be of benefit for both basic understanding of lightning and comparing lightning information between instruments. Without a common lightning unit definition, intercomparisons are difficult. For an example, the Lightning Detection And Ranging system (LDAR) at Kennedy Space Center (KSC) have detected ,flash' rates as high as 600 per minute while analysis based on the Advanced Ground Based Field Mill network (AGBFM) detect only 33 "flashes" per minute in the same area and time periods. The satellite based Optical Transient Detector (OTD) and Lightning Imaging Sensor (LIS) sometimes see single "flashes" that last longer than 10 seconds. Such long duration flashes are not found in electric field records or ground strike location system data sets. The unit of lightning should be based on the fundamental components of the lightning discharge. This should make the unit as generally applicable as possible. For example, studies of NO(x) production by lightning depend on parameters of the individual lightning channels and not the summary flash characteristics. For such studies, the best unit of lightning may be closer to the classical stroke in the electric field data sets, flash in the LDAR data sets, and group in the OTD/LIS data sets. For this type of study, however, more than just the stroke count information is needed. In this paper, we will outline the current definitions of the unit of lightning and propose new basic definitions for the unit of lightning. Since different instruments detect lightning in different ways and different studies may need almost mutually exclusive aspects of the lightning discharge, there may not be a single definition of the unit of lightning that can be applied to all systems and all studies. However, common components can be found since all instrumentation are detecting aspects of the same phenomenon.

Mach, Douglas M.↗

Fundamental Equations of the LIF Hydroxyl Measurements, Appendix a

The equation relating OH concentration to the observed detector count rate for a given laser flux is defined. That equation, which will be referred to henceforth as the central equation for absolute sensitivity, will be cast in terms of standard spectroscopic quantities such as oscillator strengths, Hoenl-London factors, rotational and vibrational quantum numbers, etc., such that it may be tested directly under laboratory conditions. The working expressions used by each of the OH laser induced fluorescence (LIF) groups will be related to this central equation, thereby establishing a common language for the comparison of experimental results and the definition of LIF system performance. The relevant structural details of the OH radical via a spectroscopic description of the energy levels and transitions employed in the LIF method are detailed. The central equation relating observed count rate to absolute concentration will be derived, and that equation will be related to the observed quantities cited by each of the experimental groups engaged in the measurement of OH in the Earth's atmosphere.

Source record↗

Theoretical Studies of Lorentz and CPT Symmetry

The fundamental symmetries studied here are Lorentz and CPT invariance, which form a cornerstone of the relativistic quantum theories used in modern descriptions of nature. The results obtained during the reporting period focus on the idea, originally suggested by the P.I. and his group in the late 1980s, that observable CPT and Lorentz violation in nature might emerge from the qualitatively new physics expected to hold at the Planck scale. What follows is a summary of results obtained during the period of this grant.

Kostelecky, V. Alan↗

Air-Broadening of H2O as a Function of Temperature: 696 - 2163 cm(exp -1)

The temperature dependence of air-broadened halfwidths are reported for some 500 transitions in the (000)-(000) and (010)-(000) bands of H2(16)O using gas sample temperatures ranging from 241 to 388 K. These observations were obtained from infrared laboratory spectra recorded at 0.006 to 0.011 cm(exp-1) resolution with the McMath-Pierce Fourier transform spectrometer located at Kitt Peak. The experimental values of the temperature dependence exponents, eta, were grouped into eight subsets and fitted to empirical functions in a semi-global procedure. Overall, the values of eta were found to decrease with increasing rotational quantum number J. The number of measurements (over 2200) and transitions (586) involved exceeds by a large margin that of any other comparable reported study.

Toth, R. A.↗

Improved Fermion Hamiltonians for Quantum Simulations

Constructing improved hamiltonians for gauge theories coupled to fermonic matter will be important for improving continuum limit extrapolations of quantum computations. In this talk we will present a formulation for simulating ASQTAD fermions for lattice computation and provide fault tolerant resource costs in terms of primitive group operations. We additionally show that the scaling of energies with respect to the lattice spacing are better than for the unimproved Hamiltonian for toy models.

Erik Joseph Gustafson↗