Elements of Dynamics of a One-Dimensional Trapped Bose-Einstein Condensate Excited by a Time-Dependent Dimple: A Lagrangian Variational Approach

NASA Astrophysics Data System (ADS)

Sakhel, Asaad R.; Sakhel, Roger R.

2018-02-01

We examine the dynamics of a one-dimensional harmonically trapped Bose-Einstein condensate (BEC), induced by the addition of a dimple trap whose depth oscillates with time. For this purpose, the Lagrangian variational method (LVM) is applied to provide the required analytical equations. The goal is to provide an analytical explanation for the quasiperiodic oscillations of the BEC size at resonance, that is additional to the one given by Adhikari (J Phys B At Mol Opt Phys 36:1109, 2003). It is shown that LVM is able to reproduce instabilities in the dynamics along the same lines outlined by Lellouch et al. (Phys Rev X 7:021015, 2017). Moreover, it is found that at resonance the energy dynamics display ordered oscillations, whereas at off-resonance they tend to be chaotic. Further, by using the Poincare-Lindstedt method to solve the LVM equation of motion, the resulting solution is able to reproduce the quasiperiodic oscillations of the BEC.

Transition probabilities of Ce I obtained from Boltzmann analysis of visible and near-infrared emission spectra

NASA Astrophysics Data System (ADS)

Nitz, D. E.; Curry, J. J.; Buuck, M.; DeMann, A.; Mitchell, N.; Shull, W.

2018-02-01

We report radiative transition probabilities for 5029 emission lines of neutral cerium within the wavelength range 417-1110 nm. Transition probabilities for only 4% of these lines have been previously measured. These results are obtained from a Boltzmann analysis of two high resolution Fourier transform emission spectra used in previous studies of cerium, obtained from the digital archives of the National Solar Observatory at Kitt Peak. The set of transition probabilities used for the Boltzmann analysis are those published by Lawler et al (2010 J. Phys. B: At. Mol. Opt. Phys. 43 085701). Comparisons of branching ratios and transition probabilities for lines common to the two spectra provide important self-consistency checks and test for the presence of self-absorption effects. Estimated 1σ uncertainties for our transition probability results range from 10% to 18%.

Corrigendum: The creation, destruction, and transfer of multipole moments in electron- and proton-impact ionization of atoms and ions (2013 J. Phys. B: At. Mol. Opt. Phys. 46 245202)

DOE PAGES

Csanak, George; Inal, Mokhtar K; Fontes, Christopher John; ...

2015-04-15

The present corrigendum is dedicated to correcting unfortunate errors made in certain equations of our paper [1]. We should first stress the point that those errors have no serious consequences on the main results of the paper and most derived equations remain valid. This is a follow-up to the first corrigendum which was reported in reference [2] to correct errors of a similar nature in another previously reported work [3]. The source of all those errors resides in the treatment of charged-particle scattering and the subtle manipulations made to obtain some of the equations in both references [1, 3]. Allmore » equation numbers cited here correspond to those of [1] unless specified otherwise.« less

Manipulation of optical-pulse-imprinted memory in a Λ system

NASA Astrophysics Data System (ADS)

Gutiérrez-Cuevas, Rodrigo; Eberly, Joseph H.

2015-09-01

We examine coherent memory manipulation in a Λ -type medium, using the second-order solution presented by Groves, Clader, and Eberly [J. Phys. B: At. Mol. Opt. Phys. 46, 224005 (2013), 10.1088/0953-4075/46/22/224005] as a guide. The analytical solution obtained using the Darboux transformation and a nonlinear superposition principle describes complicated soliton-pulse dynamics which, by an appropriate choice of parameters, can be simplified to a well-defined sequence of pulses interacting with the medium. In this report, this solution is reviewed and put to test by means of a series of numerical simulations, encompassing all the parameter space and adding the effects of homogeneous broadening due to spontaneous emission. We find that even though the decohered results deviate from the analytical prediction they do follow a similar trend that could be used as a guide for future experiments.

Integral cross sections for electron impact excitation of the 1Σ+u and 1Πu electronic states in CO2

NASA Astrophysics Data System (ADS)

Kawahara, H.; Kato, H.; Hoshino, M.; Tanaka, H.; Campbell, L.; Brunger, M. J.

2008-04-01

We apply the method of Kim (2007 J. Chem. Phys. 126 064305) in order to derive integral cross sections for the 1Σ+u and 1Πu states of CO2, from our corresponding earlier differential cross section measurements (Green et al 2002 J. Phys. B: At. Mol. Opt. Phys. 35 567). The energy range of this work is 20 200 eV. In addition, the BEf-scaling approach is used to calculate integral cross sections for these same states, from their respective thresholds to 5000 eV. In general, good agreement is found between the experimental integral cross sections and those calculated within the BEf-scaling paradigm, over the entire common energy range. Finally, we employ our calculated integral cross sections to determine the electron energy transfer rates for these states, for a thermal electron energy distribution. Such transfer rates are in principle important for understanding the phenomena in atmospheres where CO2 is a dominant constituent, such as on Mars and Venus.

LETTER TO THE EDITOR: Differential electron scattering from the (010) excited vibrational mode of N2O

NASA Astrophysics Data System (ADS)

Akther, P.; Johnstone, W. M.; El-Zein, A. A. A.; Campbell, L.; Teubner, P. J. O.; Brunger, M. J.; Newell, W. R.

2002-11-01

In this letter we report differential superelastic, elastic and inelastic electron scattering measurements from nitrous oxide (N2O) in its (010)* excited vibrational quantum. The incident electron energy was 2.5 eV and the scattered electron angular range was 10°- 40°. Unlike our previous results (1999 J. Phys. B: At. Mol. Opt. Phys. 32 5779) with the isoelectronic molecule carbon dioxide (CO2), where the elastic differential cross sections (DCSs) for scattering from the (010)* mode were 2.3 times larger than those for elastic scattering from the ground (000) state, in N2O the corresponding (010)* elastic cross sections are usually only a fraction of those for the ground state. To the best of our knowledge, the present data are the first DCSs which have been reported in the literature for electron scattering from an excited vibrational level of the N2O molecule.

Strong-field control and enhancement of chiral response in bi-elliptical high-order harmonic generation: an analytical model

NASA Astrophysics Data System (ADS)

Ayuso, David; Decleva, Piero; Patchkovskii, Serguei; Smirnova, Olga

2018-06-01

The generation of high-order harmonics in a medium of chiral molecules driven by intense bi-elliptical laser fields can lead to strong chiroptical response in a broad range of harmonic numbers and ellipticities (Ayuso et al 2018 J. Phys. B: At. Mol. Opt. Phys. 51 06LT01). Here we present a comprehensive analytical model that can describe the most relevant features arising in the high-order harmonic spectra of chiral molecules driven by strong bi-elliptical fields. Our model recovers the physical picture underlying chiral high-order harmonic generation (HHG) based on ultrafast chiral hole motion and identifies the rotationally invariant molecular pseudoscalars responsible for chiral dynamics. Using the chiral molecule propylene oxide as an example, we show that one can control and enhance the chiral response in bi-elliptical HHG by tailoring the driving field, in particular by tuning its frequency, intensity and ellipticity, exploiting a suppression mechanism of achiral background based on the linear Stark effect.

Solving three-body-breakup problems with outgoing-flux asymptotic conditions

NASA Astrophysics Data System (ADS)

Randazzo, J. M.; Buezas, F.; Frapiccini, A. L.; Colavecchia, F. D.; Gasaneo, G.

2011-11-01

An analytically solvable three-body collision system (s wave) model is used to test two different theoretical methods. The first one is a configuration interaction expansion of the scattering wave function using a basis set of Generalized Sturmian Functions (GSF) with purely outgoing flux (CISF), introduced recently in A. L. Frapicinni, J. M. Randazzo, G. Gasaneo, and F. D. Colavecchia [J. Phys. B: At. Mol. Opt. Phys.JPAPEH0953-407510.1088/0953-4075/43/10/101001 43, 101001 (2010)]. The second one is a finite element method (FEM) calculation performed with a commercial code. Both methods are employed to analyze different ways of modeling the asymptotic behavior of the wave function in finite computational domains. The asymptotes can be simulated very accurately by choosing hyperspherical or rectangular contours with the FEM software. In contrast, the CISF method can be defined both in an infinite domain or within a confined region in space. We found that the hyperspherical (rectangular) FEM calculation and the infinite domain (confined) CISF evaluation are equivalent. Finally, we apply these models to the Temkin-Poet approach of hydrogen ionization.

Mechanisms of Laser Induced Reactions in Opaque Heterogeneous Environments

DTIC Science & Technology

1993-11-01

D. Oelkrug, W.P. Hagan, J. Hyslop and F. Wilkinson, Opt. Acta, 1983, 30, 1090. 38. D. Oelkrug, S. Uhl, C.J. Willsher and F. Wilkinson, J. Phys. Chem...Oelkrug D. Hagan W P, Hyslop ]I and Wilkinson F 1983 Opt. Acta 301090 Kessler Rt W and Wilkinson F 1981 J. Chem. Soc.. Fa’aday Trans. 1 77 309 Kossanyi J...under the corrected emission spectrum is a direct evaluation 8 T. Kartens and K. Ki.obs, J. Phys. Chem., 1980 , 84, 1871. of OF. The displacement of the

Application of Four-Wave Mixing Spectroscopy in the Excitonic Region of Semiconductors.

DTIC Science & Technology

1984-03-01

dence. our data imply that the linear absorption as well as "E. Panizza , Appl. Phys. Lett. 10. 265 119671. 618 J. Appl. Phys., Vol. 53, No. 1...20, 413 (1969). 6. E. W. Van Stryland and M. A. Woodall, J. Opt. Soc. Am. 70,1612 22. E. Panizza , Appl. Phys. Left. 10, 265 (1967). (1980). 23. J. H

TW-class hollow-fiber compressor with tunable pulse duration (Conference Presentation)

NASA Astrophysics Data System (ADS)

Boehle, Frederik; Vernier, Aline; Kretschmar, Martin; Jullien, Aurélie; Kovacs, Mate; Romero, Rosa M.; Crespo, Helder M.; Simon, Peter; Nagy, Tamas; Lopez-Martens, Rodrigo

2017-05-01

CEP-stable few-cycle light pulses find numerous applications in attosecond science, most notably the production of isolated attosecond pulses for studying ultrafast electronic processes in matter [1]. Scaling up the pulse energy of few-cycle pulses could extend the scope of applications to even higher intensity processes, such as attosecond dynamics of relativistic plasma mirrors [2]. Hollow fiber compressors are widely used to produce few-cycle pulses with excellent spatiotemporal quality [3], where octave-spanning broadened spectra can be temporally compressed to sub-2-cycle duration [4,5]. Several tricks help increase the output energy: using circularly polarized light [6], applying a pressure gradient along the fiber [7] or even temporal multiplexing [8]. The highest pulse energy of 5 mJ at 5 fs pulse duration was achieved by using a hollow fiber in pressure gradient mode [9] but in this case no CEP stabilization was achieved, which is crucial for most applications of few-cycle pulses. Nevertheless, it did show that in order to scale up the peak power, the effective length and area mode of the fiber had to be increased proportionally, thereby requiring the use of longer waveguides with larger apertures. Thanks to an innovative design utilizing stretched flexible capillaries [10], we recently demonstrated the generation CEP-stable sub-4fs pulses with 3mJ energy using a 2m length 450mm bore hollow fiber in pressure gradient mode [11]. Here, we show that a stretched hollow-fiber compressor operated in pressure gradient mode can generate relativistic intensity pulses with continuously tunable waveform down to almost a single cycle (3.5fs at 750nm central wavelength). The pulses are characterized online using an integrated d-scan device directly under vacuum [12]. While the pulse shape is tuned, all other pulse characteristics, such as energy, pointing stability and focal distribution remain the same on target, making it possible to explore the dynamics of plasma mirrors using controllable relativistic-intensity light waveforms at 1kHz. [1] Krausz and Ivanov, Rev. Mod. Phys. 81, 163 (2009). [2] Borot et al., Nature Phys. 8, 417-421 (2012). [3] Nisoli et al., Appl. Phys. Lett. 68, 2793-2795 (1996). [4] Park et al., Opt. Lett. 34, 2342-2344 (2009). [5] Schweinberger et al., Opt. Lett. 37, 3573-5 (2012). [6] Chen et al., Opt. Lett. 34, 1588-1590 (2009). [7] Suda et al., Appl. Phys. Lett. 86, 111116 (2005). [8] Jacqmin et al., Opt. Lett. 40, 709-712 (2015) [9] Bohman et al., Opt. Lett. 35, 1887-9 (2010). [10] Nagy et al., Appl. Opt. 47, 3264-3268 (2008). [11] Boehle et al., Las. Phys. Lett. 11, 095401 (2014). [12] Miranda et al., Opt. Express 20, 18732-43 (2012)

Slow Collisions of Si3+ with Atomic Hydrogen

NASA Astrophysics Data System (ADS)

Joseph, D. C.; Gu, J.-P.; Saha, B. C.; Liebermann, H. P.; Funke, P.; Buenker, R. J.

2010-03-01

Low energy electron capture from hydrogen atom by multi-charged ions continues to be of interest and applications include both magnetically confined fusion and astrophysical plasmas. The charge exchange process reported here, Si^3+ + H -> Si^2+ + H^+ is an important destruction mechanism of Si^3+ in photo-ionized gas. The soft X-ray emission from comets has been explained by charge transfer of solar wind ions, among them Si^3+, with neutrals in the cometary gas vapor. The state selective cross sections are evaluated using the full quantum [1] and semi-classical molecular orbital close coupling (MOCC) [2] methods. Adiabatic potentials and wave functions for a number of low-lying singlet and triplet states of and symmetry are calculated wing the MRD-CI package [3]. Details will be presented at the conference. [4pt] [1] L. B. Zhao, D. C. Joseph, B. C. Saha, H. P. Liebermann, P. Funke and R. J. Buenker, Phys. Rev A, 79, 034701 (1009).[0pt] [2] M. Kimura and N. F. Lane, At. Mol. Opt. Phys 26, 79 (1990).[0pt] [3] R. J. Buenker, ``Current Aspects of Quantum Chemistry 1981, Vol 21, edited by R. Carbo (Elsevier, Amsterdam) p 17.

Dynamics of the Rydberg state population of slow highly charged ions impinging a solid surface at arbitrary collision geometry

NASA Astrophysics Data System (ADS)

Nedeljković, N. N.; Majkić, M. D.; Božanić, D. K.; Dojčilović, R. J.

2016-06-01

We consider the population dynamics of the intermediate Rydberg states of highly charged ions (core charge Z\\gg 1, principal quantum number {n}{{A}}\\gg 1) interacting with solid surfaces at arbitrary collision geometry. The recently developed resonant two-state vector model for the grazing incidence (2012 J. Phys. B: At. Mol. Opt. Phys. 45 215202) is extended to the quasi-resonant case and arbitrary angle of incidence. According to the model, the population probabilities depend both on the projectile parallel and perpendicular velocity components, in a complementary way. A cascade neutralization process for {{{Xe}}}Z+ ions, for Z=15{--}45, interacting with a conductive-surface is considered by taking into account the population dynamics. For an arbitrary collision geometry and given range of ionic velocities, a micro-staircase model for the simultaneous calculation of the kinetic energy gain and the charge state of the ion in front of the surface is proposed. The relevance of the obtained results for the explanation of the formation of nanostructures on solid surfaces by slow highly charged ions for normal incidence geometry is briefly discussed.

On the role of atomic metastability in the production of Balmer line radiation from ‘cold’ atomic hydrogen, deuterium and hydrogenic ion impurities in fusion edge plasmas

NASA Astrophysics Data System (ADS)

Hey, J. D.

2012-03-01

Published arguments, which assign an important role to atomic metastability in the production of ‘narrow’ Zeeman component radiation from the boundary region of fusion plasmas, are examined critically in relation to l-redistribution by proton and electron collisions, and mixing of unperturbed atomic states by the ion microfield and microfield gradient. It is concluded that these important processes indeed severely constrain the contribution from ‘metastable’ states to the generation of the hydrogen Balmer spectra, for electron concentrations above 1012 cm-3, as pointed out before by the present author (Hey et al 1999 J. Phys. B: At. Mol. Opt. Phys. 32 3555). The analysis of collision-induced l-redistribution represents an extension of that used previously (Hey et al 1996 Contrib. Plasma Phys. 36 583), applicable up to higher electron densities. For comparison purposes, we also consider the question of metastability of ionized helium in a low-temperature plasma, and that of some common hydrogenic impurities (C5+ and Ne9+) in a hydrogen (deuterium) fusion plasma. While for low nuclear charge Z the metastability of 2s1/2 levels is quenched by the plasma environment, it is much reduced in high-Z ions owing to the rapid increase with Z of the two-photon electric dipole (2E1) and magnetic dipole (M1) spontaneous transition rates to the ground state, whereas the role of the plasma in these cases is less important. The main new principle elaborated in this work is the sensitivity of atomic line strengths, and hence collision strengths, to perturbation by the plasma environment for transitions between fine-structure sublevels of the same principal quantum number. As the plasma microfield strength grows, ‘allowed’ transitions diminish in strength, while ‘forbidden’ transitions grow. However, owing to violation of the parity selection rule, there is an overall loss of collision strength available to transitions, resulting from the appearance of significant ‘self-strength’ contributions, in accord with the sum rules for the line strengths, which remain valid over the range of fields considered. Thus, the relative effectiveness per perturber of both electron and ion collisions, for inducing population transfer between fine-structure sublevels, diminishes as the sublevels evolve from a fine-structure dominated to a Stark-effect-dominated regime. In the concluding discussion, we mention that this finding may have a bearing on discrepancies claimed between Stark broadening theory developed by Griem (1967 Astrophys. J. 148 547) and by Watson (2006 J. Phys.B: At. Mol. Opt. Phys. 39 1889), and the measurements of Bell and co-workers (2000 Publ. Astron. Soc. Pac. 112 1236; 2011 Astrophys. Space Sci. 335 451) for high-n radio recombination lines from galactic H II regions. In the absence of detailed modelling to test this suggestion, however, it would be premature to attempt to draw any firm conclusions along these lines. This manuscript is dedicated to the memory of my esteemed colleague Dr. rer. nat. Manfred Korten (1940-2010).

Nanoparticle Controlled Soft Complex Structures with Topological Defects

DTIC Science & Technology

2013-10-01

Condensed matter analogues of cosmology 25, 404201-1-404201-10, (2013); 7) Appl. Opt. 52, E47-E52 (2013); 8) Appl. Phys. Lett. 103, 143116 (2013...analogy with cosmology and magnetism, J. Phys.: Condens. Matter, Special Issue on Condensed matter analogues of cosmology 25, 404201, (2013). [24] A

Collisions of O+ with He at low energies

NASA Astrophysics Data System (ADS)

Joseph, Dwayne C.; Saha, B. C.; Zhao, L. B.

2009-05-01

We have investigated the following charge transfer processO^+( ^4S^0, ^2D^0, ^2P^0)+He->O( ^3P)+He^+-δE using the full quantum [1] and semi-classical molecular [2]orbital close-coupling (MOCC) approximations. The quantum MOCC equations are solved numerically in the adiabatic representation [3]. Using MRD-CI package [4] the ab initio configuration interaction calculation is carried out for potential energies. Details of our findings will be reported in the conference. [1] B. H. Bransden and M. R. C. McDowell, ``Charge Exchange and the Theory of Ion-Atom Collisions'', Clarendon Press, Oxford, 1992. [2] M. Kimura and N. F. Lane, At. Mol. Opt. Phys 26, 79 (1990). [3] J. P. Braga and J. C. Belchoir, J. Comput. Chem 17, 1559 (1996). [4] R. J. Buenker, ``Current Aspects of Quantum Chemistry 1981, Vol 21, edited by R. Carbo (Elsevier, Amsterdam), p 17.

Pulsed Photolytic Density Scaling Experiment for BiF

DTIC Science & Technology

1989-05-01

on Lasers 86, ed. W. B. Lacina, Soc. for Opt. and Quantum Electronics, STS Press. 281 (1987). 9a. R. F. Heidner, H . Helvajian , J. S. Holloway, and J. B...Koffend, J. Chem. Phys. 84, 2137 (1986). 9b. H . Helvajian , J. S. Holloway, and J. B. Koffend, J. Chem. Phys. (in press). 10. J. B. Koffend and R. F...C. E. Gardner, and R. F. Heidner, J. Chem. Phys. 83, 2904 (1985). 13. R. F. Heidner, H . Helvajian , and J. B. Koffend, J. Chem. Phys. 87, 520 (1987

Kinetic equations for cylindrically symmetric plasmas including atomic coherence and Coulomb potential effects

NASA Astrophysics Data System (ADS)

Csanak, G.; Fontes, C. J.; Kilcrease, D. P.; Hakel, P.; Inal, M. K.

2017-05-01

The rate equations used to model plasma kinetics and spectroscopy are typically obtained from intuitive considerations. A few years ago, the authors (Csanak et al 2011 J. Phys. B: At. Mol. Opt. Phys. 44 215701) have shown that the population-alignment collisional-radiative (CR) model and the magnetic sublevel to magnetic sublevel rate-equation scheme can be obtained from the Fano-Ben-Reuven quantum impact approximation (QIA). Here we provide a formal derivation of the rate-equation schemes for modeling hydrogenic plasmas and highly charged ionic plasmas with cylindrical symmetry using the QIA under certain approximations. In the case of hydrogenic plasmas the ‘accidental degeneracy’ (if present) leads to some coherences among the excited states of the atom (or ion) that have to be taken into account when constructing the rate equations. In the case of highly charged plasmas the Coulomb potential can be taken into account (as suggested originally by Baranger) in defining the ‘bath particles’, which leads to a derivation of the kinetic equations where no singularity occurs. For the case of spherically symmetric plasmas, this method also provides a derivation of the standard CR equations that have been implemented in many codes to successfully model the kinetics and spectra of highly charged ions.

L x-ray production cross sections in Th and U at 17.8, 25.8 and 46.9 keV photon energies

NASA Astrophysics Data System (ADS)

Kumar, Ajay; Puri, Sanjiv; Shahi, J. S.; Garg, M. L.; Mehta, D.; Singh, Nirmal

2001-02-01

The L x-ray production (XRP) differential cross sections in Th and U have been measured at the 17.8 keV incident photon energy (E_L3

Creating Extended and Dense Plasma Channels in Air by Using Spatially and Temporally Shaped Ultra-Intense Laser Pulses

DTIC Science & Technology

2011-08-16

Wolf, Phys. Rev. Lett. 104, 103903 (2010). 6. M. Aközbek, M. Scalora , C. Bowden, and S. L. Chin, Opt. Commun. 191, 353 (2001). 7. A. Couairon, Phys...Aközbek, M. Scalora , C. Bowden, and S. L. Chin, “White-light continuum generation and filamentation during the propagation of ultra-short laser pulses in

Charge exchange in slow collisions of Si3+ with H

NASA Astrophysics Data System (ADS)

Joseph, D. C.; Saha, B. C.

2010-10-01

Low energy electron capture from atomic hydrogen by multi-charged ions continues to be of interest and has wide applications including both magnetically confined^ fusion and astrophysical plasmas. The charge exchange process reported here, Si^3+ + H -- Si^2+ + H^+ is an important destruction mechanism of Si^3+ in photo-ionized gas. The soft X-ray emission from comets has been explained by charge transfer of solar wind ions, among them Si^3+, with neutrals in the cometary gas vapor. The state selective cross sections are evaluated using the semi-classical molecular orbital close coupling (MOCC) [1] methods. Adiabatic potentials and wave functions for a number of low-lying singlet and triplet states are calculated using the MRD-CI package [2]. Details will be presented at the conference. [1] M. Kimura and N. F. Lane, At. Mol. Opt. Phys 26, 79 (1990). [3] R. J. Buenker, ``Current Aspects of Quantum Chemistry'' 1981, Vol 21, edited by R. Carbo (Elsevier, Amsterdam) p 17.

Optical Limiting in Photonic Crystal Fibers

DTIC Science & Technology

2004-12-01

Optical Limiting in Photonic Crystal Fibers Mark Bloemer, Michael Scalora , Wayne Davenport, and Evgeni Poliakov(NRC Postdoc) RDECOM, Aviation...Shcherbakov, E. Wintner, M. Scalora , and A. M. Zheltikov, Appl. Opt., in press. 7 21. C. M. de Sterke and J. E. Sipe, Prog. Opt. 33, 203 (1994... Scalora , J..P. Dowling, C.M. Bowden, and M.J. Bloemer, Phys. Rev. Lett. 73, 1368 (1994). 26. M.D. Tocci, M.J. Bloemer, M. Scalora , J.P. Dowling

Marshall N. Rosenbluth Outstanding Doctoral Thesis Award Talk: The Ultrafast Nonlinear Response of Air Molecules and its Effect on Femtosecond Laser Plasma Filaments in Atmosphere

NASA Astrophysics Data System (ADS)

Chen, Yu-Hsin

2012-10-01

When exceeding the critical power Pcr, an intense laser pulse propagating in a gas collapses into one or multiple ``filaments,'' which can extend meters in length with weakly ionized plasma and local intensity ˜ 10^13 W/cm^2 radially confined in a diameter of < 100 μm [1]. While it has been generally accepted the nonlinear self-focusing of the laser pulse leading to beam collapse is stabilized by plasma generation [2], neither the field-induced nonlinearity nor the plasma generation had been directly measured. This uncertainty has given rise to recent controversy about whether plasma generation does indeed counteract the positive nonlinearity [3, 4]. For even a basic understanding of femtosecond filamentation and for applications, the focusing and defocusing mechanisms---nonlinear self-focusing and ionization---must be understood. By employing a single-shot, time-resolved technique based on spectral interferometry [5] to study the constituents of air, it is found that the rotational responses in O2 and N2 are the dominant nonlinear effect in filamentary propagation when the laser pulse duration is longer than ˜ 100fs. Furthermore, we find that the instantaneous nonlinearity scales linearly up to the ionization threshold [6], eliminating any possibility of an ionization-free negative stabilization [3] of filamentation. This is confirmed by space-resolved electron density measurements in meter-long filaments produced with different pulse durations, using optical interferometry with a grazing-incidence, ps-delayed probe [7].[4pt] [1] A. Braun et al., Opt. Lett. 20, 73 (1995).[0pt] [2] A. Couairon and A. Mysyrowicz, Phys. Rep. 441, 47 (2007).[0pt] [3] V. Loriot et al., Opt. Express 17, 13429 (2009).[0pt] [4] P. B'ejot et al., Phys. Rev. Lett. 104, 103903 (2010).[0pt] [5] Y.-H. Chen et al., Opt. Express 15, 7458 (2007); Opt. Express 15, 11341 (2007).[0pt] [6] J. K. Wahlstrand et al., Phys. Rev. Lett. 107, 103901 (2011).[0pt] [7] Y.-H. Chen et al., Phys. Rev. Lett. 105, 215005 (2010).

A systematic and detailed investigation of radiative rates for forbidden transitions of astrophysical interest in doubly ionized iron peak elements

NASA Astrophysics Data System (ADS)

Quinet, Pascal; Fivet, Vanessa; Bautista, Manuel

2015-08-01

The knowledge of accurate and reliable atomic data for lowly ionized iron peak elements, from scandium to copper, is of paramount importance for the analysis of the high resolution spectra currently available. The third spectra of several iron group elements have been observed in different galactic sources like Herbig-Haro objects in the Orion Nebula [1] and stars like Eta Carinae [2]. However, forbidden transitions between low-lying metastable levels of doubly ionized species have been little investigated so far and radiative rates for those lines remain sparse or inexistent.In the present contribution, we report on the recent study we have performed concerning the determination of magnetic dipole (M1) and electric quadrupole (E2) transition probabilities in those ions. For the calculations, we have extensively used the pseudo-relativistic Hartree-Fock (HFR) code of Cowan [3] and the central Thomas-Fermi-Dirac potential approximation implemented in AUTOSTRUCTURE [4]. This multi-platform approach allowed us to check the consistency and to assess the accuracy of the results obtained.[1] Mesa-Delgado A. et al., MNRAS 395, 855 (2009)[2] Johansson S. et al., A&A 361, 977 (2000)[3] Cowan R.D., The Theory of Atomic Structure and Spectra, Univ. California Press, Berkeley (1981)[4] Badnell N.R., J. Phys. B: At. Mol. Opt. Phys. 30, 1 (1997)

Dispersed laser-induced fluorescence of molecular ions. Identification of new low-lying electronic states of TiCl + and TiF +

NASA Astrophysics Data System (ADS)

Focsa, C.; Pinchemel, B.

1999-09-01

The dispersed laser-induced fluorescence technique has been applied for the first time to metallic molecular ions. The TiCl + and TiF + ions were produced by a high-voltage discharge in helium with traces of TiCl 4 or TiF 4. A c.w. dye-laser and a grating plate spectrometer were used to record low-resolution spectra of these species in the visible. This leads to the observation of new low-lying electronic states of these ions: the C 3Π (˜1535 cm -1) state of TiCl +, the B 3Δ (˜2040 cm -1) and C 3Π (˜2200 cm -1) states of TiF +. The identification of these new states contributes to a better characterisation of the first 3000 cm -1 of the energy level diagrams of these molecules. The experimental position of the C 3Π state of TiCl + is in good agreement with theoretical predictions given by a Ligand Field Theory model [C. Focsa, M. Bencheikh, L.G.M. Pettersson, J. Phys. B: At. Mol. Opt. Phys. 31 (1998) 2857]. We have extended these calculations to the TiF + isovalent ion, taking advantage of the new experimental data. Both experimental and theoretical new results presented in this paper are expected to help future investigations on these species.

A Passively Q-Switched, CW-Pumped Fe:ZnSe Laser

DTIC Science & Technology

2014-03-01

passively Q-switched microchip lasers using semiconductor saturable absorbers,” J. Opt. Soc. Amer. B, Opt. Phys., vol. 16, no. 3, pp. 376–388, Mar. 1999...204 IEEE JOURNAL OF QUANTUM ELECTRONICS, VOL. 50, NO. 3, MARCH 2014 A Passively Q-Switched, CW-Pumped Fe:ZnSe Laser Jonathan W. Evans, Patrick A...Berry, and Kenneth L. Schepler Abstract— We report the demonstration of high-average-power passively Q-switched laser oscillation from Fe2+ ions in zinc

Mutually orthogonal Latin squares from the inner products of vectors in mutually unbiased bases

NASA Astrophysics Data System (ADS)

Hall, Joanne L.; Rao, Asha

2010-04-01

Mutually unbiased bases (MUBs) are important in quantum information theory. While constructions of complete sets of d + 1 MUBs in {\\bb C}^d are known when d is a prime power, it is unknown if such complete sets exist in non-prime power dimensions. It has been conjectured that complete sets of MUBs only exist in {\\bb C}^d if a maximal set of mutually orthogonal Latin squares (MOLS) of side length d also exists. There are several constructions (Roy and Scott 2007 J. Math. Phys. 48 072110; Paterek, Dakić and Brukner 2009 Phys. Rev. A 79 012109) of complete sets of MUBs from specific types of MOLS, which use Galois fields to construct the vectors of the MUBs. In this paper, two known constructions of MUBs (Alltop 1980 IEEE Trans. Inf. Theory 26 350-354 Wootters and Fields 1989 Ann. Phys. 191 363-381), both of which use polynomials over a Galois field, are used to construct complete sets of MOLS in the odd prime case. The MOLS come from the inner products of pairs of vectors in the MUBs.

Harnessing Solar Power: Novel Strategies for Rational Design of Photocatalysts and Photovoltaic Materials

DTIC Science & Technology

2015-09-01

Complex 2 ( LH2 ) of Rhodobacter sphaeroides with Two- Dimensional Spectroscopy” J. Chem. Phys. 139, 155101 2013. A.F. Fidler, V.P. Singh, P.D. Long...P.D. Dahlberg, and G.S. Engel, “Time Scales of Coherent Dynamics in the Light-Harvesting Complex 2 ( LH2 ) of Rhodobacter sphaeroides” J. Phys. Chem...Spectroscopy of the Light-harvesting Complex LH2 ” Opt. Lett. 36:9 1665-1667 2011 E. Harel, A.F. Fidler, and G.S. Engel, “Single-Shot GRadient

Observation of Nonlinear Transmission Enhancement in Cavities Filled With Nonlinear Organic Materials

DTIC Science & Technology

2008-11-01

carbon nanotubes,” Phys. Rev. Lett. 82, 2548–2551 (1999). 5. M. C. Lacripete, C. Sibillia, S. Paoloni, M. Bertolotti, F. Sarto, and M. Scalora ...nanoparticles,” Opt. Express 13, 867–872 (2005). 9. M. Scalora , J. P. Dowling, C. M. Bowden, and M. J. Bloemer, “Optical limiting and switching of...ultrashort pulses in non- linear photonic band gap material,” Phys. Rev. Lett. 73, 1368–1371 (1994). 10. B. Y. Soon, J. W. Haus, M. Scalora , and C

Effects of Solvation on One- and Two-Photon Spectra of Coumarin Derivatives: A Time-Dependent Density Functional Theory Study (Postprint)

DTIC Science & Technology

2007-01-01

2003. 15 A. Barik , S. Nath, and H. Pal, J . Chem. Phys. 119, 10202 2003. 16 A. Fisher, C. Cremer, and E. H. K. Stelzer, Appl. Opt. 34, 1989 1995...Hardened Materials Branch //Signature// TIM J . SCHUMACHER, Chief Survivability and Sensor Materials Division This...coumarin 152, 152A, 522, 153, 307, and 151. 094303-2 Nguyen, Day, and Pachter J . Chem. Phys. 126, 094303 2007 Downloaded 06 Nov 2007 to 134.131.125.49

Radiative Rates for Forbidden Transitions in Doubly-Ionized Fe-Peak Elements

NASA Astrophysics Data System (ADS)

Fivet, Vanessa; Quinet, P.; Bautista, M.

2012-05-01

Accurate and reliable atomic data for lowly-ionized Fe-peak species (Sc, Ti, V, Cr, Mn, Fe, Co, Ni and Cu) are of paramount importance for the analysis of the high resolution astrophysical spectra currently available. The third spectra of several iron group elements have been observed in different galactic sources like Herbig-Haro objects in the Orion Nebula [1] and stars like Eta Carinae [2]. However, forbidden transitions between low-lying metastable levels of doubly-ionized iron-peak ions have been very little investigated so far and radiative rates for those lines remain sparse or inexistent. We are carrying out a systematic study of the electronic structure of doubly-ionized iron-peak elements. The magnetic dipole (M1) and electric quadrupole (E2) transition probabilities are computed using the pseudo-relativistic Hartree-Fock (HFR) code of Cowan [3] and the central Thomas-Fermi-Dirac potential approximation implemented in AUTOSTRUCTURE [4]. This multi-platform approach allows for consistency checks and intercomparison and has proven very successful in the study of the complex Fe-peak species where many different effects contribute [5]. References [1] A. Mesa-Delgado et al., MNRAS 395 (2009) 855 [2] S. Johansson et al., A&A 361 (2000) 977 [3] R.D. Cowan, The Theory of Atomic Structure and Spectra, Berkeley: Univ. California Press (1981) [4] N.R. Badnell, J. Phys. B: At. Mol. Opt. Phys. 30 (1997) 1 [5] M. Bautista et al., ApJ 718 (2010) L189

CORRIGENDUM: Universal variational expansion for high-precision bound-state calculations in three-body systems. Applications to weakly bound, adiabatic and two-shell cluster systems

NASA Astrophysics Data System (ADS)

Bailey, David H.; Frolov, Alexei M.

2003-12-01

Since the above paper was published we have received a suggestion from T K Rebane that our variational energy, -402.261 928 652 266 220 998 au, for the 3S(L = 0) state from table 4 (right-hand column) is wrong in the fourth and fifth decimal digits. Our original variational energies were E(2000) = -402.192 865 226 622 099 583 au and E(3000) = -402.192 865 226 622 099 838 au. Unfortunately, table 4 contains a simple typographic error. The first two digits after the decimal point (26) in the published energies must be removed. Then the results exactly coincide with the original energies. These digits (26) were left in table 4 from the original version, which also included the 2S(L = 0) states of the helium-muonic atoms. A similar typographic error was found in table 4 of another paper by A M Frolov (2001 J. Phys. B: At. Mol. Opt. Phys. 34 3813). The computed ground state energy for the ppµ muonic molecular ion was -0.494 386 820 248 934 546 94 mau. In table 4 of that paper the first figure '8' (fifth digit after the decimal point) was lost from the energy value presented in this table. We wish to thank T K Rebane of the Fock Physical Institute in St Petersburg for pointing out the misprint related to the helium(4)-muonic atom.

NMR Imaging of Elastomeric Materials

DTIC Science & Technology

1992-08-31

1991, 10, 59. (Ill Cory, D.G., Miller, J.B., 7Turner, R., Garroway , A.N., Mol. Phys. 1990, 70, 331-7 [121 Jezzard, P., Carpenter, T.A., Hall, L.D.{Polym...SPE Paper 18272, 63rd Annual Technical Conference and Exhibition, Houston, TX, Oct. 2-5, 1988. 9. D.G. Cory, J.B. Miller, R. Turner, and A.N. Garroway ...B.; Turner, R.; Garroway , A. N. Mol. as the cause of the arrowhead artifacts. We thank An- Phys. I", 70, 331. nadell Fowler and John Pearce for

Numerically derived parametrisation of optimal RMP coil phase as a guide to experiments on ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Ryan, D. A.; Liu, Y. Q.; Li, L.; Kirk, A.; Dunne, M.; Dudson, B.; Piovesan, P.; Suttrop, W.; Willensdorfer, M.; the ASDEX Upgrade Team; the EUROfusion MST1 Team

2017-02-01

Edge localised modes (ELMs) are a repetitive MHD instability, which may be mitigated or suppressed by the application of resonant magnetic perturbations (RMPs). In tokamaks which have an upper and lower set of RMP coils, the applied spectrum of the RMPs can be tuned for optimal ELM control, by introducing a toroidal phase difference {{Δ }}{{Φ }} between the upper and lower rows. The magnitude of the outermost resonant component of the RMP field | {b}{{res}}1| (other proposed criteria are discussed herein) has been shown experimentally to correlate with mitigated ELM frequency, and to be controllable by {{Δ }}{{Φ }} (Kirk et al 2013 Plasma Phys. Control. Fusion 53 043007). This suggests that ELM mitigation may be optimised by choosing {{Δ }}{{Φ }}={{Δ }}{{{Φ }}}{{opt}}, such that | {b}{{res}}1| is maximised. However it is currently impractical to compute {{Δ }}{{{Φ }}}{{opt}} in advance of experiments. This motivates this computational study of the dependence of the optimal coil phase difference {{Δ }}{{{Φ }}}{{opt}}, on global plasma parameters {β }N and q 95, in order to produce a simple parametrisation of {{Δ }}{{{Φ }}}{{opt}}. In this work, a set of tokamak equilibria spanning a wide range of ({β }N, q 95) is produced, based on a reference equilibrium from an ASDEX Upgrade experiment. The MARS-F code (Liu et al 2000 Phys. Plasmas 7 3681) is then used to compute {{Δ }}{{{Φ }}}{{opt}} across this equilibrium set for toroidal mode numbers n = 1-4, both for the vacuum field and including the plasma response. The computational scan finds that for fixed plasma boundary shape, rotation profiles and toroidal mode number n, {{Δ }}{{{Φ }}}{{opt}} is a smoothly varying function of ({β }N, q 95). A 2D quadratic function in ({β }N, q 95) is used to parametrise {{Δ }}{{{Φ }}}{{opt}}, such that for given ({β }N, q 95) and n, an estimate of {{Δ }}{{{Φ }}}{{opt}} may be made without requiring a plasma response computation. To quantify the uncertainty of the parametrisation relative to a plasma response computation, {{Δ }}{{{Φ }}}{{opt}} is also computed using MARS-F for a set of benchmarking points. Each benchmarking point consists of a distinct free boundary equilibrium reconstructed from an ASDEX Upgrade RMP experiment, and set of experimental kinetic profiles and coil currents. Comparing the MARS-F predictions of {{Δ }}{{{Φ }}}{{opt}} for these benchmarking points to predictions of the 2D quadratic, shows that relative to a plasma response computation with MARS-F the 2D quadratic is accurate to 26.5° for n = 1, and 20.6° for n = 2. Potential sources for uncertainty are assessed.

Experimental Demonstration of a Photonic-Crystal-Fiber Optical Diode

DTIC Science & Technology

2004-01-01

M. Scalora , A.M. Zheltikov: Appl. Opt. 43, 11 (2004) 16 D.G. Ouzounov, F.R. Ahmad, D. Müller, N. Venkataraman, M.T. Gal- lagher, M.G. Thomas, J...Silcox, K.W. Koch, A.L. Gaeta: Science 301, 1702 (2003) 17 D.A. Sidorov-Biryukov, S.O. Konorov, V.P. Mitrokhin, A.B. Fedotov, M. Scalora , A.M. Zheltikov...Laser Phys. 14, 5 (2004) 18 M.D. Tocci, M.J. Bloemer, M. Scalora , J.P. Dowling, C.M. Bowden: Appl. Phys. Lett. 66, 2324 (1995) 19 S.O. Konorov, A.B

betaFIT: A computer program to fit pointwise potentials to selected analytic functions

NASA Astrophysics Data System (ADS)

Le Roy, Robert J.; Pashov, Asen

2017-01-01

This paper describes program betaFIT, which performs least-squares fits of sets of one-dimensional (or radial) potential function values to four different types of sophisticated analytic potential energy functional forms. These families of potential energy functions are: the Expanded Morse Oscillator (EMO) potential [J Mol Spectrosc 1999;194:197], the Morse/Long-Range (MLR) potential [Mol Phys 2007;105:663], the Double Exponential/Long-Range (DELR) potential [J Chem Phys 2003;119:7398], and the "Generalized Potential Energy Function (GPEF)" form introduced by Šurkus et al. [Chem Phys Lett 1984;105:291], which includes a wide variety of polynomial potentials, such as the Dunham [Phys Rev 1932;41:713], Simons-Parr-Finlan [J Chem Phys 1973;59:3229], and Ogilvie-Tipping [Proc R Soc A 1991;378:287] polynomials, as special cases. This code will be useful for providing the realistic sets of potential function shape parameters that are required to initiate direct fits of selected analytic potential functions to experimental data, and for providing better analytical representations of sets of ab initio results.

ERRATUM: High-resolution electron spectroscopy of the 1s23lnl' Be-like series in oxygen and neon. Test of theoretical data: I. Experimental method and theoretical background

NASA Astrophysics Data System (ADS)

Bordenave-Montesquieu, A.; Moretto-Capelle, P.; Bordenave-Montesquieu, D.

2003-02-01

The J. Phys. B publishing team would like to apologize to the authors of the above paper. In this paper, references [42] and [43] were printed incorrectly. The correct references are: [42] Bordenave-Montesquieu A, Gleizes A and Benoit-Cattin P 1982 Phys. Rev. A 25 245-67 [43] Bordenave-Montesquieu A et al 1987 J. Phys. B: At. Mol. Phys. 20 L695-703.

Error analysis regarding the calculation of nonlinear force-free field

NASA Astrophysics Data System (ADS)

Liu, S.; Zhang, H. Q.; Su, J. T.

2012-02-01

Magnetic field extrapolation is an alternative method to study chromospheric and coronal magnetic fields. In this paper, two semi-analytical solutions of force-free fields (Low and Lou in Astrophys. J. 352:343, 1990) have been used to study the errors of nonlinear force-free (NLFF) fields based on force-free factor α. Three NLFF fields are extrapolated by approximate vertical integration (AVI) Song et al. (Astrophys. J. 649:1084, 2006), boundary integral equation (BIE) Yan and Sakurai (Sol. Phys. 195:89, 2000) and optimization (Opt.) Wiegelmann (Sol. Phys. 219:87, 2004) methods. Compared with the first semi-analytical field, it is found that the mean values of absolute relative standard deviations (RSD) of α along field lines are about 0.96-1.19, 0.63-1.07 and 0.43-0.72 for AVI, BIE and Opt. fields, respectively. While for the second semi-analytical field, they are about 0.80-1.02, 0.67-1.34 and 0.33-0.55 for AVI, BIE and Opt. fields, respectively. As for the analytical field, the calculation error of <| RSD|> is about 0.1˜0.2. It is also found that RSD does not apparently depend on the length of field line. These provide the basic estimation on the deviation of extrapolated field obtained by proposed methods from the real force-free field.

Exceptional-point Dynamics in Photonic Honeycomb Lattices with PT Symmetry

DTIC Science & Technology

2012-01-17

coherent perfect laser absorber [25], spatial optical switches [26], and nonlinear switching structures [27]. Despite the wealth of results on...Petermann, IEEE J. Quantum Electron. 15, 566 (1979); A. E. Siegman , Phys. Rev. A 39, 1264 (1989). [36] M. V. Berry, J. Mod. Opt. 50, 63 (2003); S.-Y

Computational Prediction of Kinetic Rate Constants

DTIC Science & Technology

2006-06-09

24 Reactant: P(CH3)F2O (Difluor) Energetics: RHF DZP Frozen Core CCSD: -655.069925 Hartree CCSD(T): -655.090871 Hartree ZPE : 30.59 kcal...655.069925 Hartree CCSD(T): -655.090871 Hartree ZPE : 30.59 kcal/mol Geometry: RHF CCSD(T) Geom. Opt. PC Bond (Å): 1.79575 OP Bond (Å): 1.47117 FP Bond (Å... ZPE : 18.67 kcal/mol Intensity (km/mol)Frequency (cm -1)Symmetry 11.03833324.0968A1 11.03833324.0968A1 0.00003133.6602A1 2.38681429.9058A1

New observation and combined analysis of the Cs{sub 2} 0{sub g}{sup −}, 0{sub u}{sup +}, and 1{sub g} states at the asymptotes 6S{sub 1/2} + 6P{sub 1/2} and 6S{sub 1/2} + 6P{sub 3/2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Jie; Liu, Wenliang; Wu, Jizhou

2014-12-28

We report on new observations of the photoassociation spectroscopy of ultracold cesium molecules using a highly sensitive detection technique and a combined analysis with all observed electronic states. The technique is achieved by directly modulating the frequency of the trapping lasers of a magneto-optical trap. New observations of the Cs{sub 2}0{sub g}{sup −}, 0{sub u}{sup +}, and 1{sub g} states at the asymptotes 6S{sub 1/2} + 6P{sub 1/2} and 6S{sub 1/2} + 6P{sub 3/2} are reported. The spectral range is extended to the red detuning of 112 cm{sup −1} below the 6S{sub 1/2} + 6P{sub 3/2} dissociation limit. Dozens ofmore » vibrational levels of the ultracold Cs{sub 2}0{sub g}{sup −}, 0{sub u}{sup +}, and 1{sub g} states are observed for the first time. The available experimental binding energies of these states are analyzed simultaneously in a framework of the generalized LeRoy–Bernstein theory and the almost degenerate perturbation theory by Marinescu and Dalgarno [Phys. Rev. A: At., Mol., Opt. Phys. 52, 311 (1995)]. The unique atomic-related parameter c{sub 3} governing the dispersion forces of all the molecular states is estimated as (10.29 ± 0.05) a.u.« less

Special issue on the spectroscopy of transient plasmas

NASA Astrophysics Data System (ADS)

Bailey, James; Hoarty, David; Mancini, Roberto; Yoneda, Hitoki

2015-01-01

Experimental and theoretical papers are invited for a special issue of Journal of Physics B: Atomic, Molecular and Optical Physics on Spectroscopy of Transient Plasmas, covering plasma conditions produced by pulsed laboratory sources including for example, short and long pulse lasers; pulsed power devices; FELs; XFELs and ion beams. The full range of plasma spectroscopy from the optical range up to high energy bremsstrahlung radiation will be covered. The deadline for submitting to this special issue is 1 March 2015. (Expected web publication: autumn 2015). Late submissions will be considered for the journal, but may not be included in the special issue. All submitted articles will be fully refereed to the journal's usual high standards. Upon publication, the issue will be widely promoted to the atomic, molecular and optical physics community, ensuring that your work receives maximum visibility. Articles should be submitted at http://mc04.manuscriptcentral.com/jphysb-iop. Should you have any questions regarding the preparation of manuscripts or the suitability of your work for this Issue, please do not hesitate to contact the J. Phys. B: At. Mol. Opt. Editorial team (jphysb@iop.org). We look forward to hearing from you and hope that we can welcome you as a contributing author.

Fundamental Properteries and Capabilities of Plasmonic Antennas for Efficient Interaction with Nanoeletronics

DTIC Science & Technology

2015-08-20

the THz region. Microwave Opt. Technol. Lett. 48, 524-529 (2006). 57. Huo, Y., Taylor, G. W. & Bansal , R. Planar log-periodic antennas on extended...Berry, M. R. Hashemi and M. Jarrahi, Appl. Phys. Lett. 14, 081122, 2014. [39] Y. Huo, G. W. Taylor and R. Bansal , J. Infrared, Millimeter and

Reactive Removal of BiF Ground State

DTIC Science & Technology

1990-09-28

1978). 3. W E. Jones and T D. McLean, J. Mol. Spectrosc. 90, 481 (1981). 4. R. E Heidner, H . Helvajian , J. S. Holloway, and J. B. Koffend, J. Chem...Phys. 84, 2137 (1986). 5. C. R. Jones and H . P. Broida, J. Chem. Phys. 60, 4369 (1974). 6. H . Helvajian , J. S. Holloway, and J. B. Koffend, J. Chem...Phys. Rev. A6, 631 (1972). 27. H . Hotop and W C. Lineberger, J. Phys. Chem. Ref. Data 4, 539 (1985). 28. J.M. Herbelin, Conf. Proc., Intl. Gonf. on

Optimizing primary care research participation: a comparison of three recruitment methods in data-sharing studies.

PubMed

Lord, Paul A; Willis, Thomas A; Carder, Paul; West, Robert M; Foy, Robbie

2016-04-01

Recruitment of representative samples in primary care research is essential to ensure high-quality, generalizable results. This is particularly important for research using routinely recorded patient data to examine the delivery of care. Yet little is known about how different recruitment strategies influence the characteristics of the practices included in research. We describe three approaches for recruiting practices to data-sharing studies, examining differences in recruitment levels and practice representativeness. We examined three studies that included varying populations of practices from West Yorkshire, UK. All used anonymized patient data to explore aspects of clinical practice. Recruitment strategies were 'opt-in', 'mixed opt-in and opt-out' and 'opt-out'. We compared aggregated practice data between recruited and not-recruited practices for practice list size, deprivation, chronic disease management, patient experience and rates of unplanned hospital admission. The opt-out strategy had the highest recruitment (80%), followed by mixed (70%) and opt-in (58%). Practices opting-in were larger (median 7153 versus 4722 patients, P = 0.03) than practices that declined to opt-in. Practices recruited by mixed approach were larger (median 7091 versus 5857 patients, P = 0.04) and had differences in the clinical quality measure (58.4% versus 53.9% of diabetic patients with HbA1c ≤ 59 mmol/mol, P < 0.01). We found no differences between practices recruited and not recruited using the opt-out strategy for any demographic or quality of care measures. Opt-out recruitment appears to be a relatively efficient approach to ensuring participation of typical general practices. Researchers should, with appropriate ethical safeguards, consider opt-out recruitment of practices for studies involving anonymized patient data sharing. © The Author 2016. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Effect of Prandtl number on heat transport enhancement in Rayleigh-Bénard convection under geometrical confinement

NASA Astrophysics Data System (ADS)

Chong, Kai Leong; Wagner, Sebastian; Kaczorowski, Matthias; Shishkina, Olga; Xia, Ke-Qing

2018-01-01

We study, using direct numerical simulations, the effect of geometrical confinement on heat transport and flow structure in Rayleigh-Bénard convection in fluids with different Prandtl numbers. Our simulations span over two decades of Prandtl number Pr, 0.1 ≤Pr ≤40 , with the Rayleigh number Ra fixed at 108. The width-to-height aspect ratio Γ spans between 0.025 and 0.25, while the length-to-height aspect ratio is fixed at one. We first find that for Pr ≥0.5 , geometrical confinement can lead to a significant enhancement in heat transport as characterized by the Nusselt number Nu. For those cases, Nu is maximal at a certain Γ =Γopt and the maximal relative enhancement generally increases with Pr over the explored parameter range. As opposed to the situation of Pr ≥0.5 , confinement-induced enhancement in Nu is not realized for smaller values of Pr, such as 0.1 and 0.2. The Pr dependence of the heat transport enhancement can be understood in its relation to the coverage area of the thermal plumes over the thermal boundary layer (BL) where larger coverage is observed for larger Pr due to a smaller thermal diffusivity. We further show that Γopt is closely related to the crossing of thermal and momentum BLs and find that Nu declines sharply when the thickness ratio of the thermal and momentum BLs exceeds a certain value of about one. In addition, through examining the temporally averaged flow fields and two-dimensional mode decomposition, it is found that for smaller Pr the large-scale circulation is robust against the geometrical confinement of the convection cell. We further found that Γopt exhibits a power-law relation with Pr as Γopt=0.11 Pr-0.060 ±0.004 . Together with the result Γopt=29.37 Ra-0.31 found by Chong et al. [Phys. Rev. Lett. 115, 264503 (2015), 10.1103/PhysRevLett.115.264503], our findings provide a more complete picture of the geometrical confinement.

Fit Point-Wise AB Initio Calculation Potential Energies to a Multi-Dimension Long-Range Model

NASA Astrophysics Data System (ADS)

Zhai, Yu; Li, Hui; Le Roy, Robert J.

2016-06-01

A potential energy surface (PES) is a fundamental tool and source of understanding for theoretical spectroscopy and for dynamical simulations. Making correct assignments for high-resolution rovibrational spectra of floppy polyatomic and van der Waals molecules often relies heavily on predictions generated from a high quality ab initio potential energy surface. Moreover, having an effective analytic model to represent such surfaces can be as important as the ab initio results themselves. For the one-dimensional potentials of diatomic molecules, the most successful such model to date is arguably the ``Morse/Long-Range'' (MLR) function developed by R. J. Le Roy and coworkers. It is very flexible, is everywhere differentiable to all orders. It incorporates correct predicted long-range behaviour, extrapolates sensibly at both large and small distances, and two of its defining parameters are always the physically meaningful well depth {D}_e and equilibrium distance r_e. Extensions of this model, called the Multi-Dimension Morse/Long-Range (MD-MLR) function, linear molecule-linear molecule systems and atom-non-linear molecule system. have been applied successfully to atom-plus-linear molecule, linear molecule-linear molecule and atom-non-linear molecule systems. However, there are several technical challenges faced in modelling the interactions of general molecule-molecule systems, such as the absence of radial minima for some relative alignments, difficulties in fitting short-range potential energies, and challenges in determining relative-orientation dependent long-range coefficients. This talk will illustrate some of these challenges and describe our ongoing work in addressing them. Mol. Phys. 105, 663 (2007); J. Chem. Phys. 131, 204309 (2009); Mol. Phys. 109, 435 (2011). Phys. Chem. Chem. Phys. 10, 4128 (2008); J. Chem. Phys. 130, 144305 (2009) J. Chem. Phys. 132, 214309 (2010) J. Chem. Phys. 140, 214309 (2010)

Single atom array to form a Rydberg ring

NASA Astrophysics Data System (ADS)

Zhan, Mingsheng; Xu, Peng; He, Xiaodong; Liu, Min; Wang, Jin

2012-02-01

Single atom arrays are ideal quantum systems for studying few-body quantum simulation and quantum computation [1]. Towards realizing a fully controllable array we did a lot of experimental efforts, which include rotating single atoms in a ring optical lattice generated by a spatial light modulator [2], high efficient loading of two atoms into a microscopic optical trap by dynamically reshaping the trap with a spatial light modulator [3], and trapping a single atom in a blue detuned optical bottle beam trap [4]. Recently, we succeeded in trapping up to 6 atoms in a ring optical lattice with one atom in each site. Further laser cooling the array and manipulation of the inner states will provide chance to form Ryberg rings for quantum simulation. [4pt] [1] M. Saffman et al., Rev. Mod. Phys. 82, 2313 (2010)[0pt] [2] X.D. He et al., Opt. Express 17, 21014 (2009)[0pt] [3] X.D. He et al., Opt. Express 18, 13586 (2010)[0pt] [4] P. Xu et al., Opt. Lett. 35, 2164 (2010)

USAF Summer Faculty Research Program. 1981 Research Reports. Volume II.

DTIC Science & Technology

1981-10-01

Research Associate 17 (A) Spect roscop i( Analysis anld Opt. i n1iZaLtol on 1 Di. Larry R. Dalton the oxygen/ I od ine Chemica (tILase r and (8...theory appear in Fig. 7 where the inverse temper- ature dependence reflects the dominant influence of the van der Waals 2.7 attraction. Note that the...colinear geometry. Coltrin obtains a 13 depth of 6.9 kcal/mol vs. 2.7 kcal/mol obtained by Wilkins. Thus we expect more Coltrin trajectories to form van der

Direct longitudinal laser acceleration of electrons in free space

NASA Astrophysics Data System (ADS)

Carbajo, Sergio; Nanni, Emilio A.; Wong, Liang Jie; Moriena, Gustavo; Keathley, Phillip D.; Laurent, Guillaume; Miller, R. J. Dwayne; Kärtner, Franz X.

2016-02-01

Compact laser-driven accelerators are pursued heavily worldwide because they make novel methods and tools invented at national laboratories widely accessible in science, health, security, and technology [V. Malka et al., Principles and applications of compact laser-plasma accelerators, Nat. Phys. 4, 447 (2008)]. Current leading laser-based accelerator technologies [S. P. D. Mangles et al., Monoenergetic beams of relativistic electrons from intense laser-plasma interactions, Nature (London) 431, 535 (2004); T. Toncian et al., Ultrafast laser-driven microlens to focus and energy-select mega-electron volt protons, Science 312, 410 (2006); S. Tokita et al. Single-shot ultrafast electron diffraction with a laser-accelerated sub-MeV electron pulse, Appl. Phys. Lett. 95, 111911 (2009)] rely on a medium to assist the light to particle energy transfer. The medium imposes material limitations or may introduce inhomogeneous fields [J. R. Dwyer et al., Femtosecond electron diffraction: "Making the molecular movie,", Phil. Trans. R. Soc. A 364, 741 (2006)]. The advent of few cycle ultraintense radially polarized lasers [S. Carbajo et al., Efficient generation of ultraintense few-cycle radially polarized laser pulses, Opt. Lett. 39, 2487 (2014)] has ushered in a novel accelerator concept [L. J. Wong and F. X. Kärtner, Direct acceleration of an electron in infinite vacuum by a pulsed radially polarized laser beam, Opt. Express 18, 25035 (2010); F. Pierre-Louis et al. Direct-field electron acceleration with ultrafast radially polarized laser beams: Scaling laws and optimization, J. Phys. B 43, 025401 (2010); Y. I. Salamin, Electron acceleration from rest in vacuum by an axicon Gaussian laser beam, Phys. Rev. A 73, 043402 (2006); C. Varin and M. Piché, Relativistic attosecond electron pulses from a free-space laser-acceleration scheme, Phys. Rev. E 74, 045602 (2006); A. Sell and F. X. Kärtner, Attosecond electron bunches accelerated and compressed by radially polarized laser pulses and soft-x-ray pulses from optical undulators, J. Phys. B 47, 015601 (2014)] avoiding the need of a medium or guiding structure entirely to achieve strong longitudinal energy transfer. Here we present the first observation of direct longitudinal laser acceleration of nonrelativistic electrons that undergo highly directional multi-GeV /m accelerating gradients. This demonstration opens a new frontier for direct laser-driven particle acceleration capable of creating well collimated and relativistic attosecond electron bunches [C. Varin and M. Piché, Relativistic attosecond electron pulses from a free-space laser-acceleration scheme, Phys. Rev. E 74, 045602 (2006)] and x-ray pulses [A. Sell and F. X. Kärtner, Attosecond electron bunches accelerated and compressed by radially polarized laser pulses and soft-x-ray pulses from optical undulators, J. Phys. B 47, 015601 (2014)].

Significantly Improved Minority Carrier Lifetime Observed in a Long-Wavelength Infrared III-V Type-II Superlattice Comprised of InAs/InAsSb

DTIC Science & Technology

2011-12-22

G. D. Metcalfe, H. Shen, and M. Wraback, Appl. Phys. Lett. 97, 251117 (2010). 6S. Bandara, P. Maloney, N. Baril , J. Pellegrino, and M. Tidrow...J. Cryst. Growth 334, 103 (2011). 10S. Bandara, P. Maloney, N. Baril , J. Pellegrino, and M. Tidrow, Opt. Eng. 50, 061015 (2011). 11Y.-H. Zhang, in

Site percolation and Vogel-Fulcher behavior on picosecond time scales in concentrated electrolytes: Raman spectra of aqueous solutions of LiSCN and KSCN

NASA Astrophysics Data System (ADS)

Rothschild, Walter G.; Perrot, Michel

1988-11-01

In this paper we further explore the applicability of a vibrational T2 process based on the extended-exponential modulation model [Rothschild, Perrot, and Guillaume, J. Chem. Phys. 87, 7293 (1987)] to Raman correlation data of concentrated aqueous solutions of LiSCN and KSCN [Katō, Mol. Phys. 48, 1119 (1983); Katō and Takenaka, Mol. Phys. 46, 257 (1982)]. In general, the values of dispersion parameter α in the modulation function exp[-(t/τ)α], obtained from the fit of the theory to the isotropic correlation data of the CN oscillator, predict the prevalence of interrelated, collective dynamic processes in the medium that are the cause of the instantaneous oscillator transition frequency shifts (motional narrowing). In particular we predict, from the observed concentration dependence of α, strong short-time (fraction to several ps) cation-water-anion interactions that, in the more concentrated LiSCN-H2O systems at 303 K, are above a site percolation threshold with a value of α˜0.3 (close to that found in glasses). The expectation value of t, =τΓ(1+1/α), becomes critical near a concentration of 5 mol/l and shows a pronounced Vogel-Fulcher-type temperature dependence (T0=250 K) in the 10 mol/l LiSCN-H2O system over a range 0.45-76 ps. However, since α approaches its limiting value=1 at the highest temperature reported (353 K), the large-cluster cation-water-anion distributions in LiSCN-H2O must be rather tenuous. In contrast, the characteristics of α and of for the KSCN-H2O systems agree with the relatively weak cation-water forces; the (inverse) concentration dependence of α is linear, its temperature dependence is flat, and the Vogel-Fulcher-type temperature behavior of for the 10 mol/l solution stretches merely from 0.7 to 1.4 ps.

Progress towards a loophole-free test of nonlocality

NASA Astrophysics Data System (ADS)

McCusker, Kevin; Christensen, Bradley; Kwiat, Paul; Altepeter, Joseph

2012-02-01

We report on our progress towards a loophole-free test of nonlocality using spontaneous parametric down-conversion (SPDC). While the timing loophole can be easily closed in such a system by moving the detectors far apart [1], closing the detector loophole is significantly more difficult. In the standard Bell entangled states with the maximal violation of the CHSH inequality [2], an overall efficiency of 83% is required. This limit can be lowered to 67% by using non-maximally entangled states (although sensitivity to noise is greatly increased) [3]. We are carefully engineering our source to achieve maximal heralding efficiency, by optimizing both the spatial and spectral filtering, while keeping noise low using high-extinction-ratio polarizing beamsplitters. Combined with high-efficiency detectors, either optimized visible-light photon counters [4] or transition-edge sensors [5], closure of the detection loophole is within reach. [4pt] [1] G. Weihs et al., Phys. Rev. Lett. 81, 5039 (1998).[2] J. F. Clauser et al., Phys. Rev. Lett. 23, 880 (1969).[3] P.H. Eberhard, Phys. Rev. A 47, R747 (1993).[4] S. Takeuchi et al., Appl. Phys. Lett. 74, 1063 (1999).[5] A. E. Lita, A. J. Miller, and S. Nam, Opt. Exp. 16, 3032 (2008).

Experimental demonstration of entanglement-assisted coding using a two-mode squeezed vacuum state

NASA Astrophysics Data System (ADS)

Mizuno, Jun; Wakui, Kentaro; Furusawa, Akira; Sasaki, Masahide

2005-01-01

We have experimentally realized the scheme initially proposed as quantum dense coding with continuous variables [

Laser Hazards Bibliography

DTIC Science & Technology

1989-10-31

Report LA-3204, Los Alamos Scientific Laboratory, University of California, Los Alamos, NM (6 October 1964). 95. Craik , K. J. W., On the effects of...surgery (letter), Am J Opt, 97(5): 658-9,8 (May 1984). 437. Scott, Jennifer , "The computation of temperature rises in the human eye induced by infrared...radiation," Phys Med Biol, 33(2): 243-257 (1988). 438. Scott, Jennifer , "A finite modelof heat transport in the human eye," Phsy Med Biol, 33(2): 227-241

Research in Electronics - JSEP.

DTIC Science & Technology

1981-03-01

17. H . Helvajian and C. Wittig, "Collisional Quenching of HgBr(B 2 4i/2), Opt. Commun. 30, 189 (1979). 18. H . Reisler and C. Wittig, "Electronic...Luminescence Resulting from IR Multiple Photon Excitation, " in ’Photoselective Chemistry, Part I,’ J. Jortner ed., Wiley, 1981. 19. H . Helvajian , M...to Intramolecular V E coupling in IR Laser Excited Polyatomics, " J. Chem. Phys., in press. 22. H . Helvajian and C. Wittig, "Vibrational Quenching of

DFT-based method for more accurate adsorption energies: An adaptive sum of energies from RPBE and vdW density functionals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hensley, Alyssa J. R.; Ghale, Kushal; Rieg, Carolin

In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials. However, no single DFT exchange–correlation functional currently available gives accurate adsorption energies on transition metals both when bonding to the surface is dominated by strong covalent or ionic bonding and when it has strong contributions from van der Waals interactions (i.e., dispersion forces). Here we present a new, simple method for accurately predicting adsorption energies on transition-metal surfaces based on DFT calculations, using an adaptively weighted sum of energies from RPBE and optB86b-vdW (or optB88-vdW) densitymore » functionals. This method has been benchmarked against a set of 39 reliable experimental energies for adsorption reactions. Our results show that this method has a mean absolute error and root mean squared error relative to experiments of 13.4 and 19.3 kJ/mol, respectively, compared to 20.4 and 26.4 kJ/mol for the BEEF-vdW functional. For systems with large van der Waals contributions, this method decreases these errors to 11.6 and 17.5 kJ/mol. Furthermore, this method provides predictions of adsorption energies both for processes dominated by strong covalent or ionic bonding and for those dominated by dispersion forces that are more accurate than those of any current standard DFT functional alone.« less

DFT-based method for more accurate adsorption energies: An adaptive sum of energies from RPBE and vdW density functionals

DOE PAGES

Hensley, Alyssa J. R.; Ghale, Kushal; Rieg, Carolin; ...

2017-01-26

In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials. However, no single DFT exchange–correlation functional currently available gives accurate adsorption energies on transition metals both when bonding to the surface is dominated by strong covalent or ionic bonding and when it has strong contributions from van der Waals interactions (i.e., dispersion forces). Here we present a new, simple method for accurately predicting adsorption energies on transition-metal surfaces based on DFT calculations, using an adaptively weighted sum of energies from RPBE and optB86b-vdW (or optB88-vdW) densitymore » functionals. This method has been benchmarked against a set of 39 reliable experimental energies for adsorption reactions. Our results show that this method has a mean absolute error and root mean squared error relative to experiments of 13.4 and 19.3 kJ/mol, respectively, compared to 20.4 and 26.4 kJ/mol for the BEEF-vdW functional. For systems with large van der Waals contributions, this method decreases these errors to 11.6 and 17.5 kJ/mol. Furthermore, this method provides predictions of adsorption energies both for processes dominated by strong covalent or ionic bonding and for those dominated by dispersion forces that are more accurate than those of any current standard DFT functional alone.« less

Synchronously Pumped Optical Parametric Oscillator with Intracavity Difference Frequency Mixing

DTIC Science & Technology

1998-06-29

Phys. B, vol. 63, no. 5, pp. 437-441, 1996. [11] T. Töpfer, K. P. Petrov, Y. Mine, L. E. Myers, and R. W. Wallace , "Room- temperature midinfrared...generation in diazo-dye-substitured polymer channel waveguides," IEEE J. of Quant. Electron., vol. 33, no. 3, pp. 349-357, 1997. [56] A. Szilagyi ...periodically poled lithium- niobate," Opt. Lett, vol. 23, no. 9, pp. 664-666, 1998. [119] W. R. Bosenberg, J. I. Alexander, L. E. Myers, and R. W. Wallace

Atomic Tailoring of the Solid State Materials for Laser Cryogenic Coolers

DTIC Science & Technology

2010-04-01

Opt. 24, 1041 (1999) [15] C. W. Hoyt, M. Sheik- Bahae , R. I . Epstein, B. C. Edwards, and J. E. Anderson, Phys. Rev. Lett. 85, 3600 (2000) [16] J...21] M. Sheik- Bahae and R. I . Epstein, Nature Photonics, 1, 693 (2007) [22] M. Sheik- Bahae (Private Communications) [23] J. Fernandez, A. J...introduced and initiated by the Air Force Office of Scientific Research. It was made possible by a grant from them. I greatly appreciate their

Materials for Optical Cryocoolers

DTIC Science & Technology

2013-12-07

Melgaard, R. I . Epstein, A. Di Lieto, M. Tonelli, and M. Sheik- Bahae , “Precise determination of minimum achievable temperature for solid-state optical...M. G. Brik and K. W. Krämer, J. Lumin., 2013, 136, 221–239. 13 D. V. Seletskiy, M. P. Hehlen, R. I . Epstein and M. Sheik- Bahae , Adv. Opt... I . Epstein, Phys. Rev. Lett., 2004, 92, 24740. 16 M. Sheik- Bahae and R. I . Epstein, Nat. Photonics, 2007, 1, 693–699. 17 G. Rupper, N. H. Kwong and R

Sideband Spectroscopy and Dispersion Measurement in Microcavities

DTIC Science & Technology

2012-11-07

high coherence, Brillouin microcavity laser on silicon ,” Opt. Express 20, 20170–20180, (2012). 12. T. Herr, K. Hartinger, J. Riemensberger, C. Y...ultrahigh-Q wedge- resonator on a silicon chip,” Nat. Photon. 6, 369–373 (2012). 11. J. Li, H. Lee, T. Chen, and K. J. Vahala, “Characterization of a ...microresonators,” Nat. Photon. 6, 480–487 (2012). 13. I. Grudinin, A . Matsko, and L. Maleki, “ Brillouin lasing with a CaF2 whispering gallery mode resonator,” Phys

Generating grid states from Schrödinger-cat states without postselection

NASA Astrophysics Data System (ADS)

Weigand, Daniel J.; Terhal, Barbara M.

2018-02-01

Grid (or comb) states are an interesting class of bosonic states introduced by Gottesman, Kitaev, and Preskill [D. Gottesman, A. Kitaev, and J. Preskill, Phys. Rev. A 64, 012310 (2001), 10.1103/PhysRevA.64.012310] to encode a qubit into an oscillator. A method to generate or "breed" a grid state from Schrödinger cat states using beam splitters and homodyne measurements is known [H. M. Vasconcelos, L. Sanz, and S. Glancy, Opt. Lett. 35, 3261 (2010), 10.1364/OL.35.003261], but this method requires postselection. In this paper we show how postprocessing of the measurement data can be used to entirely remove the need for postselection, making the scheme much more viable. We bound the asymptotic behavior of the breeding procedure and demonstrate the efficacy of the method numerically.

Optical second harmonic spectroscopy of silicon-adsorbate surfaces and silicon nanocrystals

NASA Astrophysics Data System (ADS)

Downer, Michael

2002-03-01

Second harmonic generation (SHG) provides a surface-specific, noninvasive probe of adsorbates. However, microscopic first-principles theory of adsorbate-specific spectroscopic SHG responses has proven elusive. Here we present experimental SHG spectra for six well-characterized, technologically important Si(001) surfaces in ultrahigh vacuum (UHV): clean Si(001)-2x1 and Si(001) terminated with hydrogen (H), [1] germanium (Ge), Ge and H, [2] boron (B) and B and H. [3] Each adsorbate (combination) alters SHG uniquely. Our microscopic theories based on ab initio pseudopotential or semi-empirical tight-binding (SETB) methods then explain observed trends, and predict new features in unexplored spectral regions. [3,4] Charge transfer among surface bonds is found to govern SHG spectroscopy of surface-adsorbate systems strongly. New results on SHG from Si nanocrystals embedded in SiO2 will also be presented. [5] SHG is sensitive to Si/SiO2 interface states, electrostatic charge on the nanocrystals, and macroscopic particle density gradients. Finally, a new frequency-domain interferometric second-harmonic (FDISH) spectroscopic technique to measure simultaneously the intensity and phase of SH radiation over a broad spectral range without laser tuning will be described. [6] 1. J. Dadap et al., Phys. Rev. B 56, 13367 (1997). 2. P. Parkinson et al., Appl. Phys. B 68, 641 (1999). 3. D. Lim et al., Phys. Rev. Lett. 84, 3406 (2000); Appl. Phys. Lett. 77, 181 (2000). 4. V. Gavrilenko et al., Phys. Rev. B 63, 1653 (2001); M. C. Downer et al., Surf. Interface Anal. 31, 966 (2001); M. C. Downer et al., phys. stat. sol. (a), in press (2001). 5. Y. Jiang et al., Appl. Phys. Lett. 78, 766 (2001). 6. P. T. Wilson et al., Opt. Lett. 24, 496 (1999).

Investigation on complex coacervation between fish skin gelatin from cold-water fish and gum arabic: Phase behavior, thermodynamic, and structural properties.

PubMed

Li, Yong; Zhang, Xiyue; Zhao, Yu; Ding, Jie; Lin, Songyi

2018-05-01

The study is aimed to investigate phase behavior, thermodynamic, and structural properties based on complex coacervation between fish skin gelatin (FSG) from cold-water fish and gum arabic (GA). Phase separation behavior between FSG and GA was investigated as a function of pH through varying mixing ratios from 4:1 to 1:4 at 25 °C and 1.0 wt% of total biopolymer concentration. The turbidity of FSG-GA mixture reached the maximum (1.743) at the 1:2 of mixing ratio and pH opt 3.5, and stabilized at zero. Then physicochemical properties of FSG-GA coacervates at pH opt 3.5 and FSG-GA mixtures at pH 6.0 (>pH c ) were evaluated. Scanning electron microscope (SEM) and X-ray diffraction (XRD) showed that the interactions between FSG and GA occurred at pH opt 3.5 and were very weak at pH 6.0 (>pH c ). The isothermal titration calorimetry (ITC) results including the negative Gibbs free energy change (ΔG = -18.71 ± 1.300 kJ/mol), binding enthalpy (ΔH = -41.81 ± 1.300 kJ/mol) and binding entropy (TΔS = -23.10 kJ/mol) indicated that the complexation between FSG and GA was spontaneous and driven by negative enthalpy owing to the electrostatic interaction and hydrogen bondings. The zeta potential (ZP) of FSG-GA coacervates at pH opt 3.5 was -9.00 ± 0.79 mV that was not close to electrically neutral, indicating other interactions besides electronic interaction. Hydrogen bondings in FSG-GA mixtures at pH 6.0 and 3.5 were found to be stronger than pure FSG at pH 6.0 and 3.5 owing to that the amide II peaks shifted to high wavenumbers. Electronic interaction was proven to exist in FSG-GA mixtures at pH 6.0 through the vanishment of asymmetric COO - stretching. However, the electronic interaction in FSG-GA coacervates at pH opt 3.5 was obviously stronger than FSG-GA mixtures at pH 6.0, resulting from the vanishment of asymmetric and symmetric COO - stretching vibration and the positively charged FSG and GA. The intrinsic fluorescence represented that the introduction of GA changed the microenvironment of tyrosine residues in FSG, which may be owing to the unfolding of the tertiary conformation. Moreover, the decrease of pH could promote the formation of random coils of FSG through circular dichroism (CD). Therefore the addition of GA into FSG and decrease of pH might enhance the conformation freedom of FSG, which would bring about favorable entropic effects and contribute to the complexation. Copyright © 2018 Elsevier Ltd. All rights reserved.

Light ion induced L X-ray production cross-sections in Au and Pb

NASA Astrophysics Data System (ADS)

Ouziane, S.; Amokrane, A.; Toumert, I.

2008-04-01

Experimental proton-induced Lα, Lβ, Lγ, Lℓ and Ltot absolute X-ray production cross-sections for Au and Pb in the incident proton energy range between 1 and 2.5 MeV are presented. The experimental results for X-ray production cross-sections are compared to available data given in Sokhi and Crumpton [R.S. Sokhi, D. Crumpton, At. Data Nucl. Data Tables 30 (1984) 49], Jesus et al. [A.P. Jesus, J.S. Lopes, J.P. Ribeiro, J. Phys. B: At. Mol. Phys. 18 (1985) 2456; A.P. Jesus, T.M. Pinheiro, I.A. Nisa, J.P. Ribeiro, J.S. Lopes, Nucl. Instrum. Methods B15 (1986) 95] and Goudarzi et al. [M. Goudarzi, F. Shokouhi, M. Lamehi-Rachti, P.Olialiy, Nucl. Instrum. Methods Phys. Res. B247 (2006) 218]. The given data are also compared with the predictions of ECPSSR model [W. Brandt, G. Lapicki, Phys. Rev. A23 (1981) 1717].

Science and Technology Text Mining: Comparative Analysis of the Research Impact Assessment Literature and the Journal of the American Chemical Society

DTIC Science & Technology

2003-08-15

Their analyses confirmed Swanson’s results, and showed that FISH OIL and EICOSAPENTAENOIC ACID (one of fish oil’s main chemical constituents) offered...therefore true candidates for discovery. They finally arrive at FISH OIL, and EICOSAPENTAENOIC ACID (one of fish oil’s main chemical constituents...CHEM 250 ; BIOPOLYMERS 242 ; LANGMUIR 239 ; MOL-PHYS 233 ; 24 PHYS-REV-B 232 ; ANAL-CHEM 225 ; INT-J-MASS-SPECTROM 222 ; NUCLEIC- ACIDS -RES 222 ; J

Adaptive Quantum Control of Charge Motion in Semiconductor Heterostructures

NASA Astrophysics Data System (ADS)

Reitze, David

1998-05-01

Quantum control of electronic wavepacket motion and interactions using ultrafast lasers has moved from the conceptual stage to reality, in large part driven by advances in quantum control theory (R. J. Gordon and S. A. Rice, Ann. Rev. Phys. Chem. (1997), in press.) (M. Shapiro and P. Brumer, J. Chem. Soc. Faraday Trans. V93, 1263 (1997).) (D. Neuhauser and H. Rabitz, Acc. Chem. Res. V26, 496 (1993).) and experimental pulse shaping methods (A. M. Weiner, D. E. Leaird, G. P. Wiederrecht, and K. A. Nelson, Science V247, 412 (1990).) (A. Efimov, C. Schaffer, and D. H. Reitze, J. Opt. Soc. Am VB12, 1968 (1995).). Here, we apply these methods to controlling charge motion in semiconductor heterostructures. Control of coherent charge dynamics in heterostructures enjoys an advantage in that spatial potential profiles can be adjusted almost arbitrarily. Thus, control of charge motion can be exerted by tailoring both the temporal and spatial interactions of the charges with the controlling optical and static fields. In this talk, we demonstrate an experimental feedback loop which adaptively shapes fs pulses in a quantum contol pump-probe experiment, apply it to the control of coherent wavepacket motion in DC-biased asymmetric double quantum well(ADQW) structures, and compare to theoretical predictions of quantum control in ADQWs (N. M. Beach, D. H. Reitze, and J. L. Krause, submitted to Opt. Exp.) (J. L. Krause, D. H. Reitze, G. D. Sanders, A. Kuznetsov, and C. J. Stanton, to appear in Phys. Rev. B).

Sign Changes in the Electric Dipole Moment of Excited States in Rubidium-Alkaline Earth Diatomic Molecules

NASA Astrophysics Data System (ADS)

Pototschnig, Johann V.; Lackner, Florian; Hauser, Andreas W.; Ernst, Wolfgang E.

2015-06-01

In a recent series of combined experimental and theoretical studies we investigated the ground state and several excited states of the Rb-alkaline earth molecules RbSr and RbCa. The group of alkali-alkaline earth (AK-AKE) molecules has drawn attention for applications in ultracold molecular physics and the measurement of fundamental constants due to their large permanent electric and magnetic dipole moments in the ground state. These properties should allow for an easy manipulation of the molecules and simulations of spin models in optical lattices. In our studies we found that the permanent electric dipole moment points in different directions for certain electronically excited states, and changes the sign in some cases as a function of bond length. We summarize our results, give possible causes for the measured trends in terms of molecular orbital theory and extrapolate the tendencies to other combinations of AK and AKE - elements. F. Lackner, G. Krois, T. Buchsteiner, J. V. Pototschnig, and W. E. Ernst, Phys. Rev. Lett., 2014, 113, 153001; G. Krois, F. Lackner, J. V. Pototschnig, T. Buchsteiner, and W. E. Ernst, Phys. Chem. Chem. Phys., 2014, 16, 22373; J. V. Pototschnig, G. Krois, F. Lackner, and W. E. Ernst, J. Chem. Phys., 2014, 141, 234309 J. V. Pototschnig, G. Krois, F. Lackner, and W. E. Ernst, J. Mol. Spectrosc., in Press (2015), doi:10.1016/j.jms.2015.01.006 M. Kajita, G. Gopakumar, M. Abe, and M. Hada, J. Mol. Spectrosc., 2014, 300, 99-107 A. Micheli, G. K. Brennen, and P. Zoller, Nature Physics, 2006, 2, 341-347

Digest - International Conference on Optical and Millimeter Wave Propagation and Scattering in the Atmosphere Held in Florence, Italy on May 27-30, 1986.

DTIC Science & Technology

1986-05-01

Physics Division, Graduate School of Applied Science and Technology, The Hebrew University of Jerusalem , Jerusalem , ISRAEL Introduction The correlation...A.M. Yaqlom, J. Math. Phys., 1, 48, 1960. 8] G. Eichmann , J.O.S.A., 61, 161, 1971. 9) D. Eve, Proc. Roy. Soc. (London), A347, 405, 1976. 10] L.S...the Turbulent Atmosphere on Wave Propagation, Israel Program for Scientific Translations, Jerusalem , 1971. 123 Fried, D.L., J. Opt. Soc. Am. 55, 1427

Launching and controlling Gaussian beams from point sources via planar transformation media

NASA Astrophysics Data System (ADS)

Odabasi, Hayrettin; Sainath, Kamalesh; Teixeira, Fernando L.

2018-02-01

Based on operations prescribed under the paradigm of complex transformation optics (CTO) [F. Teixeira and W. Chew, J. Electromagn. Waves Appl. 13, 665 (1999), 10.1163/156939399X01104; F. L. Teixeira and W. C. Chew, Int. J. Numer. Model. 13, 441 (2000), 10.1002/1099-1204(200009/10)13:5%3C441::AID-JNM376%3E3.0.CO;2-J; H. Odabasi, F. L. Teixeira, and W. C. Chew, J. Opt. Soc. Am. B 28, 1317 (2011), 10.1364/JOSAB.28.001317; B.-I. Popa and S. A. Cummer, Phys. Rev. A 84, 063837 (2011), 10.1103/PhysRevA.84.063837], it was recently shown in [G. Castaldi, S. Savoia, V. Galdi, A. Alù, and N. Engheta, Phys. Rev. Lett. 110, 173901 (2013), 10.1103/PhysRevLett.110.173901] that a complex source point (CSP) can be mimicked by parity-time (PT ) transformation media. Such coordinate transformation has a mirror symmetry for the imaginary part, and results in a balanced loss/gain metamaterial slab. A CSP produces a Gaussian beam and, consequently, a point source placed at the center of such a metamaterial slab produces a Gaussian beam propagating away from the slab. Here, we extend the CTO analysis to nonsymmetric complex coordinate transformations as put forth in [S. Savoia, G. Castaldi, and V. Galdi, J. Opt. 18, 044027 (2016), 10.1088/2040-8978/18/4/044027] and verify that, by using simply a (homogeneous) doubly anisotropic gain-media metamaterial slab, one can still mimic a CSP and produce Gaussian beam. In addition, we show that a Gaussian-like beams can be produced by point sources placed outside the slab as well. By making use of the extra degrees of freedom (the real and imaginary parts of the coordinate transformation) provided by CTO, the near-zero requirement on the real part of the resulting constitutive parameters can be relaxed to facilitate potential realization of Gaussian-like beams. We illustrate how beam properties such as peak amplitude and waist location can be controlled by a proper choice of (complex-valued) CTO Jacobian elements. In particular, the beam waist location may be moved bidirectionally by allowing for negative entries in the Jacobian (equivalent to inducing negative refraction effects). These results are then interpreted in light of the ensuing CSP location.

0.27 GW Soft X-Ray Pulse Using a Plasma-Based Amplification Chain

NASA Astrophysics Data System (ADS)

Oliva, E.; Fajardo, M.; Velarde, P.; Ros, D.; Sebban, S.; Zeitoun, P.

Seeding plasma-based soft-x-ray lasers (PBSXRL) with high order harmonics (HOH) has been demonstrated in plasmas created from gas targets (Zeitoun et al. in Nature 431:426, 2004 and solid targets (Wang et al. in Nat. Photonics 2:94, 2008), obtaining 1 μJ, 1 ps pulses. Reaching multi-microJoule, hundreds of fs regime is the ultimate goal. Recent papers (Oliva et al. in Opt. Lett. 34(17):2640-2642, 2009; Phys. Rev. E 82(5):056408, 2010) showed that increasing the width (up to 1 mm) of the plasma increases the amplification surface and improves the gain zone properties. Up to 20 μJ could be extracted when seeding but the temporal duration and profile was not studied. Simulations show that the HOH is weakly amplified whereas most of the energy is within a long (several picoseconds) wake induced by the HOH (Al'miev et al. in Phys. Rev. Lett. 99(12):123902, 2007; Kim et al. in Phys. Rev. Lett. 104:053901, 2010). Amplified Spontaneous Emission (ASE) is also present in the output beam. Using the 1D Maxwell-Bloch code DeepOne (Oliva et al. in Phys. Rev. A 84(1):013811, 2011) we will show that fully coherent, wake and ASE-suppressed, 21.6 μJ, 80 fs pulse can be obtained when optimizing at the same time both the seed and the plasma conditions.

Continuous-variable quantum key distribution based on a plug-and-play dual-phase-modulated coherent-states protocol

NASA Astrophysics Data System (ADS)

Huang, Duan; Huang, Peng; Wang, Tao; Li, Huasheng; Zhou, Yingming; Zeng, Guihua

2016-09-01

We propose and experimentally demonstrate a continuous-variable quantum key distribution (CV-QKD) protocol using dual-phase-modulated coherent states. We show that the modulation scheme of our protocol works equivalently to that of the Gaussian-modulated coherent-states (GMCS) protocol, but shows better experimental feasibility in the plug-and-play configuration. Besides, it waives the necessity of propagation of a local oscillator (LO) between legitimate users and generates a real local LO for quantum measurement. Our protocol is proposed independent of the one-way GMCS QKD without sending a LO [Opt. Lett. 40, 3695 (2015), 10.1364/OL.40.003695; Phys. Rev. X 5, 041009 (2015), 10.1103/PhysRevX.5.041009; Phys. Rev. X 5, 041010 (2015), 10.1103/PhysRevX.5.041010]. In those recent works, the system stability will suffer the impact of polarization drifts induced by environmental perturbations, and two independent frequency-locked laser sources are necessary to achieve reliable coherent detection. In the proposed protocol, these previous problems can be resolved. We derive the security bounds for our protocol against collective attacks, and we also perform a proof-of-principle experiment to confirm the utility of our proposal in real-life applications. Such an efficient scheme provides a way of removing the security loopholes associated with the transmitting LO, which have been a notoriously hard problem in continuous-variable quantum communication.

Thermalization of Interstellar CO

NASA Astrophysics Data System (ADS)

Oka, Takeshi; Xiao, Han; Lynch, Phillip

2009-06-01

Unlike radio emission of CO, infrared absorption of CO give column densities in each rotational level directly when weak transitions like overtone bands or ^{13}CO or C^{18}O isotope bands are used. This allows more straightforward determination of temperature (T) and density (n) of the environment than the large velocity gradient (LVG) model used to determine them from antenna temperatures of radio emission. In order to facilitate such determination, we have solved the steady state linear simultaneous equations for thermalization of CO and calculated population ratios of rotational levels as a function of T and n as we did for H_3^+. We thus get two-dimensional graph of column density ratios, for example, N(J=1)/N(J=0) and N(J=2)/N(J=0) as a function of T and n or variation of it when other population ratios are used. As for H_3^+ we can invert the graph to obtain graphs of T versus n as functions of population ratios which is more convenient to apply to observed data. We use rate constants of collision-induced transitions between CO and ortho- and para-H_2 theoretically calculated by Fowler and Wernli et al. which have been compiled and extended by Schöier et al. As the first approximation, only spontaneous emissions are considered and other radiative effects such as induced emission and absorption are ignored. The results are applied to CO column densities observed toward the Galactic center, that is, CO in the three spiral arms, 3-kpc (Norma), 4.5-kpc (Scutum), and local arms (Sagittarius), and in the Central Molecular Zone. T. Oka and E. Epp, ApJ, 613, 349 (2004) M. Goto, Usuda, Nagata, Geballe, McCall, Indriolo, Suto, Henning, Morong, and Oka, ApJ, 688, 306 (2008) D. R. Fowler, J. Phys. B: At. Mol. Opt. Phys. 34, 2731 (2001) M. Wernli, P. Valiron, A. Faure, L. Wiesenfeld, P. Jankowski, and K. Szalewicz, A & A, 446, 367 (2006) F. L. Schöier, F. F. S. van der Tak, E. F. van Dishoeck, and J. H. Black, A & A, 432, 369 (2005)

Elucidating the Complex Lineshapes Resulting from the Highly Sensitive, Ion Selective, Technique Nice-Ohvms

NASA Astrophysics Data System (ADS)

Hodges, James N.; Siller, Brian; McCall, Benjamin J.

2015-06-01

The technique Noise Immune Cavity Enhanced Optical Heterodyne Velocity Modulation Spectroscopy, or NICE-OHVMS, has been used to great effect to precisely and accurately measure a variety of molecular ion transitions from species such as H_3^+, CH_5^+, HeH^+, and HCO^+, achieving MHz or in some cases sub-MHz uncertainty. It is a powerful technique, but a complete theoretical understanding of the complex NICE-OHVMS lineshape is needed to fully unlock its potential. NICE-OHVMS is the direct result of the combination of the highly sensitive spectroscopic technique Noise Immune Cavity Enhanced Optical Heterodyne Molecular Spectroscopy(NICE-OHMS) with Velocity Modulation Spectroscopy(VMS), applying the most sensitive optical detection method with ion species selectivity. The theoretical underpinnings of NICE-OHMS lineshapes are well established, as are those of VMS. This presentation is the logical extension of those two preceding bodies of work. Simulations of NICE-OHVMS lineshapes under a variety of conditions and fits of experimental data to the model are presented. The significance and accuracy of the various inferred parameters, along with the prospect of using them to extract additional information from observed transitions, are discussed. J.~N. Hodges, et al. J. Chem. Phys. (2013), 139, 164201. A.~J. Perry, et al. J. Chem. Phys. (2014), 141, 101101. K.~N. Crabtree, et al. Chem. Phys. Lett. (2012), 551, 1-6. F.~M. Schmidt, et al. J. Opt. Soc. Amer. A (2008), 24, 1392--1405. J.~W. Farley, J. Chem. Phys. (1991), 95, 5590--5602.

First Measurements of Deuterium-Tritium and Deuterium-Deuterium Fusion Reaction Yields in Ignition-Scalable Direct-Drive Implosions

NASA Astrophysics Data System (ADS)

Forrest, C. J.; Radha, P. B.; Knauer, J. P.; Glebov, V. Yu.; Goncharov, V. N.; Regan, S. P.; Rosenberg, M. J.; Sangster, T. C.; Shmayda, W. T.; Stoeckl, C.; Gatu Johnson, M.

2017-03-01

The deuterium-tritium (D-T) and deuterium-deuterium neutron yield ratio in cryogenic inertial confinement fusion (ICF) experiments is used to examine multifluid effects, traditionally not included in ICF modeling. This ratio has been measured for ignition-scalable direct-drive cryogenic DT implosions at the Omega Laser Facility [T. R. Boehly et al., Opt. Commun. 133, 495 (1997), 10.1016/S0030-4018(96)00325-2] using a high-dynamic-range neutron time-of-flight spectrometer. The experimentally inferred yield ratio is consistent with both the calculated values of the nuclear reaction rates and the measured preshot target-fuel composition. These observations indicate that the physical mechanisms that have been proposed to alter the fuel composition, such as species separation of the hydrogen isotopes [D. T. Casey et al., Phys. Rev. Lett. 108, 075002 (2012), 10.1103/PhysRevLett.108.075002], are not significant during the period of peak neutron production in ignition-scalable cryogenic direct-drive DT implosions.

Analysis of the Rotation-Torsion Spectrum of CH_2DOH Within the e_0, e_1, and o_1 Torsional Levels

NASA Astrophysics Data System (ADS)

Coudert, L. H.; Pearson, John C.; Yu, Shanshan; Margules, L.; Motiyenko, R. A.; Klee, S.

2013-06-01

Since the first assignments of Quade and coworkers, a more satisfactory understanding of the spectrum of CH_2DOH has now been achieved. Thanks to a multidimensional potential energy surface and to a new theoretical approach accounting for the internal rotation of a partially deuterated methyl group, 76 torsional subbands could be identified in the microwave and FIR domains. 8356 rotation and rotation-torsion transitions were also assigned for the three lowest lying torsional levels, e_0, e_1, and o_1, in the microwave and terahertz domains and were analyzed with empirical models. In this paper, a new approach aimed at accounting for the rotation-torsion energy levels of CH_2DOH will be presented. It is based on the exact expression of the generalized 4× 4 inertia tensor of the molecule and accounts for the C_s symmetry of the partially deuterated methyl group, for the dependence of the rotational constants on the angle of internal rotation, and for the rotation-torsion Coriolis coupling. This approach will be used to analyze high-resolution data involving the three lowest lying torsional levels, up to k=11. In addition to the microwave data reported recently,^d new transitions recorded in the terahertz domain at JPL will be analyzed. The results of the analysis will be presented in the paper and the parameters determined in the analysis will be discussed. Quade and Suenram, J. Chem. Phys. {73} (1980) 1127; and Su and Quade, J. Mol. Spec. {134} (1989) 290. Lauvergnat, Coudert, Klee, and Smirnov, J. Mol. Spec. {256} (2009) 204. El Hilali, Coudert, Konov, and Klee, J. Chem. Phys. {135} (2011) 194309. Pearson, Yu, and Drouin, J. Mol. Spec. {280} (2012) 119. Quade and Lin, J. Chem. Phys. {38} (1963) 540.

A DAFT DL_POLY distributed memory adaptation of the Smoothed Particle Mesh Ewald method

NASA Astrophysics Data System (ADS)

Bush, I. J.; Todorov, I. T.; Smith, W.

2006-09-01

The Smoothed Particle Mesh Ewald method [U. Essmann, L. Perera, M.L. Berkowtz, T. Darden, H. Lee, L.G. Pedersen, J. Chem. Phys. 103 (1995) 8577] for calculating long ranged forces in molecular simulation has been adapted for the parallel molecular dynamics code DL_POLY_3 [I.T. Todorov, W. Smith, Philos. Trans. Roy. Soc. London 362 (2004) 1835], making use of a novel 3D Fast Fourier Transform (DAFT) [I.J. Bush, The Daresbury Advanced Fourier transform, Daresbury Laboratory, 1999] that perfectly matches the Domain Decomposition (DD) parallelisation strategy [W. Smith, Comput. Phys. Comm. 62 (1991) 229; M.R.S. Pinches, D. Tildesley, W. Smith, Mol. Sim. 6 (1991) 51; D. Rapaport, Comput. Phys. Comm. 62 (1991) 217] of the DL_POLY_3 code. In this article we describe software adaptations undertaken to import this functionality and provide a review of its performance.

Spectrum and energy levels of six-times ionized yttrium (Y VII)

NASA Astrophysics Data System (ADS)

Reader, Joseph

2018-03-01

The spectrum of six-times ionized yttrium, Y VII, was photographed with a sliding-spark discharge on 10.7 m normal- and grazing-incidence spectrographs. The region of observation was 157-824 Å. The observations extend the known configurations 4s24p3, 4s4p4, 4p5, 4s24p25s, 4s24p26s to the nearly complete 4s24p24d configuration. Our results for 4s24p24d significantly revise results of Rahimullah et al (1978 Phys. Scr. 18 96); Ateqad et al (1984 J. Phys. B: At. Mol. Phys. 17 4617). A total of 168 lines and 56 energy levels are now known for this ion. The observed configurations were interpreted with Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels. Transition probabilities for all classified lines were calculated with the fitted parameters.

Anticipated improvement in laser beam uniformity using distributed phase plates with quasirandom patterns

DOE Office of Scientific and Technical Information (OSTI.GOV)

Epstein, R.; Skupsky, S.

1990-08-01

The uniformity of focused laser beams, that has been modified with randomly phased distributed phase plates (C. B. Burckhardt, Appl. Opt. {bold 9}, 695 (1970); Kato and Mima, Appl. Phys. B {bold 29}, 186 (1982); Kato {ital et} {ital al}., Phys. Rev. Lett. {bold 53}, 1057 (1984); LLE Rev. {bold 33}, 1 (1987)), can be improved further by constructing patterns of phase elements which minimize phase correlations over small separations. Long-wavelength nonuniformities in the intensity distribution, which are relatively difficult to overcome in the target by thermal smoothing and in the laser by, e.g., spectral dispersion (Skupsky {ital et} {italmore » al}., J. Appl. Phys. {bold 66}, 3456 (1989); LLE Rev. {bold 36}, 158 (1989); {bold 37}, 29 (1989); {bold 37}, 40 (1989)), result largely from short-range phase correlations between phase plate elements. To reduce the long-wavelength structure, we have constructed phase patterns with smaller short-range correlations than would occur randomly. Calculations show that long-wavelength nonuniformities in single-beam intensity patterns can be reduced with these masks when the intrinsic phase error of the beam falls below certain limits. We show the effect of this improvement on uniformity for spherical irradiation by a multibeam system.« less

The Impact of Insulin Pump Therapy on Glycemic Profiles in Patients with Type 2 Diabetes: Data from the OpT2mise Study.

PubMed

Conget, Ignacio; Castaneda, Javier; Petrovski, Goran; Guerci, Bruno; Racault, Anne-Sophie; Reznik, Yves; Cohen, Ohad; Runzis, Sarah; de Portu, Simona; Aronson, Ronnie

2016-01-01

The OpT2mise randomized trial was designed to compare the effects of continuous subcutaneous insulin infusion (CSII) and multiple daily injections (MDI) on glucose profiles in patients with type 2 diabetes. Patients with glycated hemoglobin (HbA1c) levels of ≥8% (64 mmol/mol) and ≤12% (108 mmol/mol) despite insulin doses of 0.7-1.8 U/kg/day via MDI were randomized to CSII (n=168) or continued MDI (n=163). Changes in glucose profiles were evaluated using continuous glucose monitoring data collected over 6-day periods before and 6 months after randomization. After 6 months, reductions in HbA1c levels were significantly greater with CSII (-1.1±1.2% [-12.0±13.1 mmol/mol]) than with MDI (-0.4±1.1% [-4.4±12.0 mmol/mol]) (P<0.001). Similarly, compared with patients receiving MDI, those receiving CSII showed significantly greater reductions in 24-h mean sensor glucose (SG) (treatment difference, -17.1 mg/dL; P=0.0023), less exposure to SG >180 mg/dL (-12.4%; P=0.0004) and SG >250 mg/dL (-5.5%; P=0.0153), and more time in the SG range of 70-180 mg/dL (12.3%; P=0.0002), with no differences in exposure to SG<70 mg/dL or in glucose variability. Changes in postprandial (4-h) glucose area under the curve >180 mg/dL were significantly greater with CSII than with MDI after breakfast (-775.9±1,441.2 mg/dL/min vs. -160.7±1,074.1 mg/dL/min; P=0.0015) and after dinner (-731.4±1,580.7 mg/dL/min vs. -71.1±1,083.5 mg/dL/min; P=0.0014). In patients with suboptimally controlled type 2 diabetes, CSII significantly improves selected glucometrics, compared with MDI, without increasing the risk of hypoglycemia.

X-ray continuum as a measure of pressure and fuel–shell mix in compressed isobaric hydrogen implosion cores

DOE Office of Scientific and Technical Information (OSTI.GOV)

Epstein, R.; Goncharov, V. N.; Marshall, F. J.

Pressure, by definition, characterizes the conditions within an isobaric implosion core at peak compression [Gus'kov et al., Nucl. Fusion 16, 957 (1976); Betti et al., Phys. Plasmas 8, 5257 (2001)] and is a key parameter in quantifying its near-ignition performance [Lawson, Proc. Phys. Soc. London, B 70, 6 (1957); Betti et al., Phys. Plasmas 17, 058102 (2010); Goncharov et al., Phys. Plasmas 21, 056315 (2014); and Glenzer et al., Phys. Plasmas 19, 056318 (2012)]. At high spectral energy, where the x-ray emission from an imploded hydrogen core is optically thin, the emissivity profile can be inferred from the spatially resolvedmore » core emission. This emissivity, which can be modeled accurately under hot-core conditions, is dependent almost entirely on the pressure when measured within a restricted spectral range matched to the temperature range anticipated for the emitting volume. In this way, the hot core pressure at the time of peak emission can be inferred from the measured free-free emissivity profile. The pressure and temperature dependences of the x-ray emissivity and the neutron-production rate explain a simple scaling of the total filtered x-ray emission as a constant power of the total neutron yield for implosions of targets of similar design over a broad range of shell implosion isentropes. This scaling behavior has been seen in implosion simulations and is confirmed by measurements of high-isentrope implosions [Sangster et al., Phys. Plasmas 20, 056317 (2013)] on the OMEGA laser system [Boehly et al., Opt. Commun. 133, 495 (1997)]. Attributing the excess emission from less-stable, low-isentrope implosions, above the level expected from this neutron-yield scaling, to the higher emissivity of shell carbon mixed into the implosion's central hot spot, the hot-spot “fuel–shell” mix mass can be inferred.« less

X-ray continuum as a measure of pressure and fuel–shell mix in compressed isobaric hydrogen implosion cores

DOE Office of Scientific and Technical Information (OSTI.GOV)

Epstein, R.; Goncharov, V. N.; Marshall, F. J.

Pressure, by definition, characterizes the conditions within an isobaric implosion core at peak compression [Gus’kov et al., Nucl. Fusion 16, 957 (1976); Betti et al., Phys. Plasmas 8, 5257 (2001)] and is a key parameter in quantifying its near-ignition performance [Lawson, Proc. Phys. Soc. London, B 70, 6 (1957); Betti et al., Phys. Plasmas 17, 058102 (2010); Goncharov et al., Phys. Plasmas 21, 056315 (2014); and Glenzer et al., Phys. Plasmas 19, 056318 (2012)]. At high spectral energy, where the x-ray emission from an imploded hydrogen core is optically thin, the emissivity profile can be inferred from the spatially resolvedmore » core emission. This emissivity, which can be modeled accurately under hot-core conditions, is dependent almost entirely on the pressure when measured within a restricted spectral range matched to the temperature range anticipated for the emitting volume. In this way, the hot core pressure at the time of peak emission can be inferred from the measured free-free emissivity profile. The pressure and temperature dependences of the x-ray emissivity and the neutron-production rate explain a simple scaling of the total filtered x-ray emission as a constant power of the total neutron yield for implosions of targets of similar design over a broad range of shell implosion isentropes. This scaling behavior has been seen in implosion simulations and is confirmed by measurements of high-isentrope implosions [Sangster et al., Phys. Plasmas 20, 056317 (2013)] on the OMEGA laser system [Boehly et al., Opt. Commun. 133, 495 (1997)]. Attributing the excess emission from less-stable, low-isentrope implosions, above the level expected from this neutron-yield scaling, to the higher emissivity of shell carbon mixed into the implosion’s central hot spot, the hot-spot “fuel–shell” mix mass can be inferred.« less

Analysis of 2ν3 Band of Hto

NASA Astrophysics Data System (ADS)

Kobayashi, Kaori; Maki, Hiroki; Yamamoto, Takuya; Hara, Masanori; Hatano, Yuji; Ozeki, Hiroyuki

2014-06-01

Tritium is a radioactive isotope of hydrogen. Tritium released into natural enviroment is said to be converted into mostly HTO. The detection of HTO is important from the viewpoint of basic science as well as its radioactivity. Spectroscopy is a good tool for detection, however, high-resolution spectroscopy studies are still limited. The microwave study were carried out and the molecular constants of the ground state were determined. All fundamental ν_1, ν_2 and the ν_3 bands of HTO were reported. At 1.38 micron region, overtone and combination bands are expected. In this study, we prepared a new double wall cell for safe handling of highly concentrated tritiated water and carried out the near-infrared measurement. More than 100 transitions were observed and most of them were assigned to belong to the 2ν_3 band based on the previous quantum chemical calculations. We will report the current status of the analysis. P. Helminger, F. C. De Lucia, W. Gordy, P. A. Staats and H. W. Morgan, Phys. Rev. A, 10, 1072 (1974). S. D. Cope, D. K. Russell, H. A. Fry, L. H. Jones, and J. E. Barefield, J. Mol. Spectrosc., 127, 464 (1988). P. P. Cherrier, P. H. Beckwith, and J. Reid, J. Mol. Spectrosc., 121, 69 (1987). M. Tine, D. Kobor, I. Sakho, and L. H. Coudert, J. Mod. Phys., 3, 1945 (2012). M. J. Down, J. Tennyson, M. Hara, Y. Hatano, and K. Kobayashi, J. Mol. Spectrosc., 289, 35 (2013).

Quantum turing machine and brain model represented by Fock space

NASA Astrophysics Data System (ADS)

Iriyama, Satoshi; Ohya, Masanori

2016-05-01

The adaptive dynamics is known as a new mathematics to treat with a complex phenomena, for example, chaos, quantum algorithm and psychological phenomena. In this paper, we briefly review the notion of the adaptive dynamics, and explain the definition of the generalized Turing machine (GTM) and recognition process represented by the Fock space. Moreover, we show that there exists the quantum channel which is described by the GKSL master equation to achieve the Chaos Amplifier used in [M. Ohya and I. V. Volovich, J. Opt. B 5(6) (2003) 639., M. Ohya and I. V. Volovich, Rep. Math. Phys. 52(1) (2003) 25.

Extended linear regime of cavity-QED enhanced optical circular birefringence induced by a charged quantum dot

NASA Astrophysics Data System (ADS)

Hu, C. Y.; Rarity, J. G.

2015-02-01

Giant optical Faraday rotation (GFR) and giant optical circular birefringence (GCB) induced by a single quantum-dot spin in an optical microcavity can be regarded as linear effects in the weak-excitation approximation if the input field lies in the low-power limit [Hu et al., Phys. Rev. B 78, 085307 (2008), 10.1103/PhysRevB.78.085307; Hu et al., Phys. Rev. B 80, 205326 (2009), 10.1103/PhysRevB.80.205326]. In this work, we investigate the transition from the weak-excitation approximation moving into the saturation regime comparing a semiclassical approximation with the numerical results from a quantum optics toolbox [Tan, J. Opt. B 1, 424 (1999), 10.1088/1464-4266/1/4/312]. We find that the GFR and GCB around the cavity resonance in the strong-coupling regime are input field independent at intermediate powers and can be well described by the semiclassical approximation. Those associated with the dressed state resonances in the strong-coupling regime or merging with the cavity resonance in the Purcell regime are sensitive to input field at intermediate powers, and cannot be well described by the semiclassical approximation due to the quantum-dot saturation. As the GFR and GCB around the cavity resonance are relatively immune to the saturation effects, the rapid readout of single-electron spins can be carried out with coherent state and other statistically fluctuating light fields. This also shows that high-speed quantum entangling gates, robust against input power variations, can be built exploiting these linear effects.

A plasma amplifier to combine multiple beams at NIF

NASA Astrophysics Data System (ADS)

Kirkwood, R. K.; Turnbull, D. P.; Chapman, T.; Wilks, S. C.; Rosen, M. D.; London, R. A.; Pickworth, L. A.; Colaitis, A.; Dunlop, W. H.; Poole, P.; Moody, J. D.; Strozzi, D. J.; Michel, P. A.; Divol, L.; Landen, O. L.; MacGowan, B. J.; Van Wonterghem, B. M.; Fournier, K. B.; Blue, B. E.

2018-05-01

Combining laser beams in a plasma is enabled by seeded stimulated Brillouin scattering which allows cross-beam energy transfer (CBET) to occur and re-distributes the energy between beams that cross with different incident angles and small differences in wavelength [Kirkwood et al. Phys. Plasmas 4, 1800 (1997)]. Indirect-drive implosions at the National Ignition Facility (NIF) [Haynam et al. Appl. Opt. 46, 3276-3303 (2007)] have controlled drive symmetry by using plasma amplifiers to transfer energy between beams [Kirkwood et al., Plasma Phys. Controlled Fusion 55, 103001 (2013); Lindl et al., Phys. Plasmas 21, 020501 (2014); and Hurricane et al. Nature 506, 343-348 (2014)]. In this work, we show that the existing models are well enough validated by experiments to allow a design of a plasma beam combiner that, once optimized, is expected to produce a pulse of light in a single beam with the energy greatly enhanced over existing sources. The scheme combines up to 61 NIF beams with 120 kJ of available energy into a single f/20 beam with a 1 ns pulse duration and a 351 nm wavelength by both resonant and off-resonance CBET. Initial experiments are also described that have already succeeded in producing a 4 kJ, 1 ns pulse in a single beam by combination of up to eight incident pump beams containing <1.1 kJ/beam, which are maintained near resonance for CBET in a plasma that is formed by 60 pre-heating beams [Kirkwood et al., Nat. Phys. 14, 80 (2018)].

Immobilization of pectinase from Leucoagaricus gongylophorus on magnetic particles.

PubMed

Adalberto, Paulo Roberto; José dos Santos, Francisco; Golfeto, Camilla Calemi; Costa Iemma, Mônica Rosas; Ferreira de Souza, Dulce Helena; Cass, Quezia Bezerra

2012-10-21

Polygalacturonases (EC 3.2.1.15) hydrolyze the α-1,4-glycosidic linkages in polygalacturonic acid chains. The interest on specific inhibitors of pectinase and the versatility of magnetic support for enzyme immobilization endorsed the preparation of an immobilized enzyme reactor (IMER). This work presents the synthesis of CoFe(2)O(4) amino-derivatives, which was employed as the support for the immobilization of pectinases from Leucoagaricus gongylophorus. Amino-functionalized CoFe(2)O(4) was obtained from glyceryl-derivatized CoFe(2)O(4) and was characterized by infrared spectroscopy and electronic microscopy. The immobilized enzyme maintained the same thermal, chemical and kinetic behaviour of the free enzyme (T(opt) 60 °C; pH(opt) 5.0; K(app)(M) = 0.5 mg min(-1); V(app)(M) ≈ 5.0 μmol min(-1) mL(-1)). The straightforward synthesis of CoFe(2)O(4) derivatives and the efficiency of immobilization offer wide perspectives for the use of the developed new IMER.

The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations

NASA Astrophysics Data System (ADS)

Ben-Asher, Anael; Moiseyev, Nimrod

2017-05-01

The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν =0 →ν ≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H2- in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H2- is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H2- with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.

The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations.

PubMed

Ben-Asher, Anael; Moiseyev, Nimrod

2017-05-28

The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν=0→ν≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H 2 - in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H 2 - is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H 2 - with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.

Effect of increasing concentration of Na2O on structural, elastic and optical properties of (90  -  x)GeO2-xNa2O-10PbO glass system in the germanate anomaly region

NASA Astrophysics Data System (ADS)

Zainudin, C. N.; Hisam, R.; Yusof, M. I. M.; Yahya, A. K.; Halimah, M. K.

2017-10-01

Ternary germanate glasses (90  -  x)GeO2-xNa2O-10PbO (x  =  10-30 mol%) have been prepared by the melt-quenching method. Density, ρ increased with Na2O content up to maxima at 20 mol% while molar volume, V a showed an opposite trend to the density, with a minima at 20 mol% of Na2O content indicating the presence of the germanate anomaly. Ultrasonic velocity measurements showed both longitudinal, v l and shear, v s velocities increased up to 20 mol% before decreasing with further addition of Na2O. Independent longitudinal, L and shear, G moduli along with Young’s modulus, Y, mean sound velocity, v m, Debye temperature, θ D, and hardness, H recorded maximum values at 20 mol% of Na2O content which were suggested to be related to the germanate anomaly. Structural modification occurring due to conversion of six-membered GeO4 rings to three-membered rings of GeO4 changed bond density and compactness of the glass systems and caused the increase in rigidity and stiffness of the glasses. Beyond 20 mol% of Na2O, the decrease in the elastic moduli was due to depolymerization of the glass network. Meanwhile, optical energy gap, E opt exhibited a minima at 20 mol% whereas Urbach energy, E U and refractive index, n showed a maxima at the same concentration, thereby indicating variation in polarizability due to changes in concentration of bridging and non-bridging oxygen.

Slow Light Using Electromagnetically Induced Transparency from Spin Coherence in [110] Strained Quantum Wells

NASA Astrophysics Data System (ADS)

Chang, Shu-Wei; Chang-Hasnain, Connie J.; Wang, Hailin

2005-03-01

The electromagnetically induced transparency from spin coherence has been proposed in [001] quantum wells recently. [1] The spin coherence is a potential candidate to demonstrate semiconductor-based slow light at room temperature. However, the spin coherence time is not long enough to demonstrate a significant slowdown factor in [001] quantum wells. Further, the required transition of light-hole excitons lies in the absorption of heavy-hole continuum states. The extra dephasing and absorption from these continuum states are drawbacks for slow light. Here, we propose to use [110] strained quantum wells instead of [001] quantum wells. The long spin relaxation time in [110] quantum wells at room temperature, and thus more robust spin coherence, [2] as well as the strain-induced separation [3, 4] of the light-hole exciton transition from the heavy-hole continuum absorption can help to slow down light in quantum wells. [1] T. Li, H. Wang, N. H. Kwong, and R. Binder, Opt. Express 11, 3298 (2003). [2] Y. Ohno, R. Terauchi, T. Adachi, F. Matsukura, and H. Ohno, Phys. Rev. Lett. 83, 4196 (1999). [3] C. Y. P. Chao and S. L. Chuang, Phys. Rev. B 46, 4110 (1992). [4] C. Jagannath, E. S. Koteles, J. Lee, Y. J. Chen, B. S. Elman, and J. Y. Chi, Phys. Rev. B 34, 7027 (1986).

Properties of Augmented Kohn-Sham Potential for Energy as Simple Sum of Orbital Energies.

PubMed

Zahariev, Federico; Levy, Mel

2017-01-12

A recent modification to the traditional Kohn-Sham method ( Levy , M. ; Zahariev , F. Phys. Rev. Lett. 2014 , 113 , 113002 ; Levy , M. ; Zahariev , F. Mol. Phys. 2016 , 114 , 1162 - 1164 ), which gives the ground-state energy as a direct sum of the occupied orbital energies, is discussed and its properties are numerically illustrated on representative atoms and ions. It is observed that current approximate density functionals tend to give surprisingly small errors for the highest occupied orbital energies that are obtained with the augmented potential. The appropriately shifted Kohn-Sham potential is the basic object within this direct-energy Kohn-Sham method and needs to be approximated. To facilitate approximations, several constraints to the augmented Kohn-Sham potential are presented.

First Measurements of Deuterium-Tritium and Deuterium-Deuterium Fusion Reaction Yields in Ignition-Scalable Direct-Drive Implosions.

PubMed

Forrest, C J; Radha, P B; Knauer, J P; Glebov, V Yu; Goncharov, V N; Regan, S P; Rosenberg, M J; Sangster, T C; Shmayda, W T; Stoeckl, C; Gatu Johnson, M

2017-03-03

The deuterium-tritium (D-T) and deuterium-deuterium neutron yield ratio in cryogenic inertial confinement fusion (ICF) experiments is used to examine multifluid effects, traditionally not included in ICF modeling. This ratio has been measured for ignition-scalable direct-drive cryogenic DT implosions at the Omega Laser Facility [T. R. Boehly et al., Opt. Commun. 133, 495 (1997)OPCOB80030-401810.1016/S0030-4018(96)00325-2] using a high-dynamic-range neutron time-of-flight spectrometer. The experimentally inferred yield ratio is consistent with both the calculated values of the nuclear reaction rates and the measured preshot target-fuel composition. These observations indicate that the physical mechanisms that have been proposed to alter the fuel composition, such as species separation of the hydrogen isotopes [D. T. Casey et al., Phys. Rev. Lett. 108, 075002 (2012)PRLTAO0031-900710.1103/PhysRevLett.108.075002], are not significant during the period of peak neutron production in ignition-scalable cryogenic direct-drive DT implosions.

Weak Hydrogen Bonds from Aliphatic and Fluorinated Alocohols to Molecular Nitrogen Detected by Supersonic Jet FTIR Spectroscopy

NASA Astrophysics Data System (ADS)

Oswald, Soenke; Suhm, Martin A.

2017-06-01

Complexes of organic molecules with the main component of earth's atmosphere are of interest, also for a stepwise understanding of the phenomenon of matrix isolation. Via its large quadrupole moment, nitrogen binds strongly to polarized OH groups in hydrogen-bonded dimers. Further complexation leads to a smooth spectral transition from free to embedded molecules which we probe in supersonic jets. Results for 1,1,1,3,3,3-hexafluoro-2-propanol, methanol, t-butyl alcohol, and the conformationally more complex ethanol are presented and assigned with the help of quantum chemical calculations. Kuma, S., Slipchenko, M. N., Kuyanov, K. E., Momose, T., Vilesov, A. F., Infrared Spectra and Intensities of the H_2O and N_2 Complexes in the Range of the ν_1- and ν_3-Bands of Water, J. Phys. Chem. A, 2006, 110, 10046-10052. Coussan, S., Bouteiller, Y., Perchard, J. P., Zheng, W. Q., Rotational Isomerism of Ethanol and Matrix Isolation Infrared Spectroscopy, J. Phys. Chem. A, 1998, 102, 5789-5793. Suhm, M. A., Kollipost, F., Femtisecond single-mole infrared spectroscopy of molecular clusters, Phys. Chem. Chem. Phys., 2013, 15, 10702-10721. Larsen, R. W., Zielke, P., Suhm, M. A., Hydrogen bonded OH stretching modes of methanol clusters: a combined IR and Raman isotopomer study, J. Chem. Phys., 2007, 126, 194307. Zimmermann, D., Häber, T., Schaal, H., Suhm, M. A., Hydrogen bonded rings, chains and lassos: The case of t-butyl alcohol clusters, Mol. Phys., 2001, 99, 413-425. Wassermann, T. N., Suhm, M. A., Ethanol Monomers and Dimers Revisited: A Raman Study of Conformational Preferences and Argon Nanocoating Effects, J. Phys. Chem. A, 2010, 114, 8223-8233.

High Resolution Infrared Spectroscopy of Propargyl Alcohol-Water Complex Embedded in Helium Nanodroplets

NASA Astrophysics Data System (ADS)

Mani, Devendra; Pal, Nitish; Kaufmann, Matin; Schwaab, Gerhard; Havenith, Martina

2016-06-01

Propargyl alcohol (hereafter abbreviated as PA) is a molecule of astrophysical interest and has been probed extensively using microwave spectroscopy.1,2 It is a multifunctional molecule and offers multiple sites for hydrogen bonding interactions. Therefore, it has also attracted the attention of groups interested in weak intermolecular interactions. Recently, the Ar…PA complex3 and PA-dimer4 have been studied using microwave spectroscopy. More recently, there have been matrix-isolation infrared spectroscopic studies on PA-water5 and PA-acetylene6 complexes. In the present work, clusters of PA and water were formed in the helium nanodroplets and probed using a combination of infrared spectroscopy and mass spectrometry. Using ab-initio quantum mechanical calculations, PA-water clusters were optimised and five minimum structures were found on the potential energy hypersurface, which were used as a guidance to the experiments. We used D2O for the experiments since our laser sources at Bochum do not cover the IR spectral region of H2O. IR spectra of PA-D2O complex were recorded in the region of symmetric and antisymmetric stretches of the bound D2O. Multiple signals were found in these regions which were dependent on the concentration of PA as well as D2O. Using pickup curves most of these signals could be assigned to 1:1 PA:D2O clusters. The ab-initio calculations helped in a definitive assignment of the spectra to the different conformers of PA-D2O complex. The details will be presented in the talk. References: 1. E. Hirota, J. Mol. Spec. 26, 335 (1968). 2. J.C. Pearson and B.J. Drouin, J. Mol. Spectrosc. 234, 149 (2005). 3. D. Mani and E. Arunan, ChemPhysChem 14, 754 (2013). 4. D. Mani and E. Arunan, J. Chem. Phys. 141, 164311 (2014). 5. J. Saini, K.S. Vishwanathan, J. Mol. Struct. 1118, 147 (2016). 6. K. Sundararajan et al., J. Mol. Struct. 1121, 26 (2016).

Technical Digest of Papers Presented at the UK National Quantum Electronics Conference (11th) Held in Belfast, Northern Ireland on 30 August - 2 September 1993

DTIC Science & Technology

1993-09-02

R, Shepherd S, Sinclair B D and Dunn M H University of St Andrews (94) Nonlinear optical properties of a soluble form of polyisothionaphthene Page K...whose electron affinity is 0.75 eV. I. M. Bacal, G.W. Hamilton, H.J. Docet and J. Taillet, Rev. Sci. Instrum., 50 719 , (1979). 0 • • • •• • •0 0 0 la...Wu, H. J. Kimble, J. L. Hall and H. Wu, Phys. Rev. Lett. 57, 2520 (1988) R. Loudon and P. L. Knight, J. mod. Opt. 34, 709 (1987). K. Zaheer and M. S

Accurate thermochemistry and spectroscopy of the oxygen-protonated sulfur dioxide isomers.

PubMed

Puzzarini, Cristina

2011-12-28

Despite the promising relevance of protonated sulfur dioxide in astrophysical and atmospheric fields, its thermochemical and spectroscopic characterization is very limited. High-level quantum-chemical calculations have shown that the most stable isomer is the cis oxygen-protonated sulfur dioxide, HOSO(+), while the trans form is about 2 kcal mol(-1) less stable; even less stable (by about 42 kcal mol(-1)) is the S-protonated isomer [V. Lattanzi et al., J. Chem. Phys., 2010, 133, 194305]. The enthalpy of formation for the cis- and trans-HOSO(+) is presented, based on the well tested HEAT protocol [A. Tajti et al., J. Chem. Phys., 2004, 121, 11599]. Systematically extrapolated ab initio energies, accounting for electron correlation through coupled cluster theory, including up to single, double, triple and quadruple excitations, have been corrected for core-electron correlation, anharmonic zero-point vibrational energy, diagonal Born-Oppenheimer and scalar relativistic effects. As a byproduct, proton affinity of sulfur dioxide and atomization energies have also been obtained at the same levels of theory. Vibrational and rotational spectroscopic properties have been investigated by means of composite schemes that allow us to account for truncation of basis set as well as core correlation. Where available, for both thermochemistry and spectroscopy, very good agreement with experimental data has been observed.

Anomalous Centrifugal Distortion in HDO and Spectroscopic Data Bases

NASA Astrophysics Data System (ADS)

Coudert, L. H.

2015-06-01

The HDO molecule is important from the atmospheric point of view as it can be used to study the water cycle in the earth atmosphere. It is also interesting from the spectroscopic point of view as it displays an anomalous centrifugal distortion similar to that of the normal species H_2O. A model developed to treat the anomalous distortion in HDO should account for the fact that it lacks a two-fold axis of symmetry. A new treatment aimed at the calculation of the rovibrational energy of the HDO molecule and allowing for anomalous centrifugal distortion effects has been developed. It is based on an effective Hamiltonian in which the large amplitude bending ν_2 mode and the overall rotation of the molecule are treated simultaneously. Due to the lack of a two-fold axis of symmetry, this effective Hamiltonian contains terms arising from the non-diagonal component of the inertia tensor and from the Coriolis-coupling between the large amplitude bending ν_2 mode and the overall rotation of the molecule. This new treatment has been used to perform a line position analysis of a large body of infrared, microwave, and hot water vapor data involving the ground and (010) states up to J=22. For these 4413 data, a unitless standard deviation of 1.1 was achieved. A line intensity analysis was also carried out and allowed us to reproduce the strength of 1316 transitions^c with a unitless standard deviation of 1.1. In the talk, the new theoretical approach will be presented. The results of both analyses will be discussed and compared with those of a previous investigation. The new spectroscopic data base built will be compared with HITRAN 2012. Herbin et al., Atmos. Chem. Phys.~9 (2009) 9433; and Schneider and Hase, Atmos. Chem. Phys.~ 11 (2011) 11207. Coudert, Wagner, Birk, Baranov, Lafferty, and Flaud, J. Molec. Spectrosc.~251 (2008) 339. Johns, J. Opt. Soc. Am. B~2 (1985) 1340 Toth, J. Molec. Spectrosc.~162 (1993) 20 Paso and Horneman, J. Opt. Soc. Am. B~12 (1995) 1813 Toth, J. Molec. Spectrosc.~195 (1999) 73. Messer, De Lucia, and Helminger, J. Molec. Spectrosc.~105 (1984) 139; and Baskakov et al., Opt. Spectrosc.~63 (1987) 1016. Parekunnel et al., J. Molec. Spectrosc.~210 (2001) 28 Janca et al., J. Molec. Specrosc.~219 (2003) 132. Tennyson et al., J. Quant. Spectrosc. Radiat. Transfer~111 (2010) 2160. Rothman et al., J. Quant. Spectrosc. Radiat. Transfer~130 (2013) 4.

Comment on Chem. Phys. Lett. 371 (2003) 568: Barrier height for dissociation of acetaldehyde, CH 3CHO → CH 3 + HCO, in the triplet state T 1

NASA Astrophysics Data System (ADS)

Robert Huber, J.

2003-08-01

Based on recently reported experimental results from various groups, the barrier height (or transition state energy) for the T 1 dissociation of acetaldehyde, CH 3CHO → CH 3 + HCO, is determined to lie between 12.3 and 12.9 kcal mol -1. This result is compared with predictions from recent ab initio calculations.

Cubic ice and large humidity with respect to ice in cold cirrus clouds

NASA Astrophysics Data System (ADS)

Bogdan, A.; Loerting, T.

2009-04-01

Recently several studies have reported about the possible formation of cubic ice in upper-tropospheric cirrus ice clouds and its role in the observed elevated relative humidity with respect to hexagonal ice, RHi, within the clouds. Since cubic ice is metastable with respect to stable hexagonal ice, its vapour pressure is higher. A key issue in determining the ratio of vapour pressures of cubic ice Pc and hexagonal ice Ph is the enthalpy of transformation from cubic to hexagonal ice Hc→h. By dividing the two integrated forms of the Clausius-Clapeyron equation for cubic ice and hexagonal ice, one obtains the relationship (1): ln Pc-- ln P*c-=--(Hc→h--) Ph P*h R 1T-- 1T* (1) from which the importance of Hc→h is evident. In many literature studies the approximation (2) is used: ln Pc-= Hc-→h. Ph RT (2) Using this approximated form one can predict the ratio of vapour pressures by measuring Hc→h. Unfortunately, the measurement of Hc→h is difficult. First, the enthalpy difference is very small, and the transition takes place over a broad temperature range, e.g., between 230 K and 260 K in some of our calorimetry experiments. Second, cubic ice (by contrast to hexagonal ice) can not be produced as a pure crystal. It always contains hexagonal stacking faults, which are evidenced by the (111)-hexagonal Bragg peak in the powder diffractogram. If the number of hexagonal stacking faults in cubic ice is high, then one could even consider this material as hexagonal ice with cubic stacking faults. Using the largest literature value of the change of enthalpy of transformation from cubic to hexagonal ice, Hc→h ? 160 J/mol, Murphy and Koop (2005) calculated that Pc would be ~10% higher than that of hexagonal ice Phat 180 K - 190 K, which agrees with the measurements obtained later by Shilling et al. (2006). Based on this result Shilling et al. concluded that "the formation of cubic ice at T < 202 K may significantly contribute to the persistent in-cloud water supersaturations" in the upper-tropospheric cold cirrus clouds. Using instead the value of Hc→h ? 50 J/mol (Handa et al., 1986; Mayer and Hallbrucker, 1987) the calculation gives that Pc is only ~3% larger than that of Ph. Recently it has been reported that emulsified water droplets freeze to cubic ice when being cooled at a rate of 10 K/min (Murray and Bertram, 2006,). We prepared emulsified droplets using the same emulsification technique and studied them with a differential scanning calorimeter (DSC) between 278 and 180 K using a scanning rate of 10 K/min. During the warming of the samples we observed a very broad, tiny exothermal peak approximately between 230 and 260 K. Kohl et al. (2000) observed exothermal peak at ~230 K during the warming at 30 K/min of several samples of hyperquenched glassy water (HGW) prepared at temperature between 130 and 190 K. They attributed this peak to the cubic-to-hexagonal ice transition and estimated Hc→h to be between ~33 and 75 J/mol. Johari (2005) used the value of Hc→h ? 37 J/mol. Assuming that in our case the broad peak between 230 and 260 K is also due to the cubic-to-hexagonal ice transition we obtained approximately between 10 and 25 J/mol for Hc→h. This low enthalpy of transformation suggests that cubic ice in the atmosphere contains many hexagonal stacking faults. Using these values of Hc→h for cubic ice as produced at atmospheric cooling rates, the above mentioned formula gives that Pc is larger than that of Ph only by ~1%. We, therefore, suggest that the difference in the water vapor pressures between ice Ic and ice Ih is small and does not play a significant role in the elevation of RHi in cold cirrus clouds. Murphy, D. M., and T. Koop (2005), Q. J. R. Meteorol. Soc. 131, 1539-1565. Shilling, J. E. et al. (2006). Geophys. Res. Lett. 33, L17801, doi:1029/2006GL026671. Handa, P. Y., D. D. Klug, and E. Whalley (1986). J. Chem. Phys. 84, 7009-7010. Mayer, E., and A. Hallbrucker (1987), Nature, 325, 601-602. Murray, B. J. and A. K. Bertram (2006), Phys. Chem. Chem. Phys. 8, 186-192. Kohl, I., E. Mayer, and A. Hallbrucker (2000), Phys. Chem. Chem. Phys. 2, 1579-1586. G. P. Johari, (2005), J. Chem. Phys. 122, 194504.

Potential energy surface and quantum dynamics study of rovibrational states for HO(3) (X (2)A'').

PubMed

Braams, Bastiaan J; Yu, Hua-Gen

2008-06-07

An analytic potential energy surface has been constructed by fitting to about 28 thousand energy points for the electronic ground-state (X (2)A'') of HO(3). The energy points are calculated using a hybrid density functional HCTH and a large basis set aug-cc-pVTZ, i.e., a HCTH/aug-cc-pVTZ density functional theory (DFT) method. The DFT calculations show that the trans-HO(3) isomer is the global minimum with a potential well depth of 9.94 kcal mol(-1) with respect to the OH + O(2) asymptote. The equilibrium geometry of the cis-HO(3) conformer is located 1.08 kcal mol(-1) above that of the trans-HO(3) one with an isomerization barrier of 2.41 kcal mol(-1) from trans- to cis-HO(3). By using this surface, a rigorous quantum dynamics (QD) study has been carried out for computing the rovibrational energy levels of HO(3). The calculated results determine a dissociation energy of 6.15 kcal mol(-1), which is in excellent agreement with the experimental value of Lester et al. [J. Phys. Chem. A, 2007, 111, 4727.].

Progress in Direct-Drive Inertial Confinement Fusion

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCrory, R.L.; Meyerhofer, D.D.; Betti, R.

Significant progress in direct-drive inertial confinement fusion (ICF) research has been made since the completion of the 60-beam, 30-kJ UV OMEGA Laser System [T. R. Boehly, Opt. Commun. 133, 495 (1997)] in 1995. A theory of ignition requirements, applicable to any ICF concept, has been developed. Detailed understanding of laser-plasma coupling, electron thermal transport, and hot-electron preheating has lead to the measurement of neutron-averaged areal densities of ~200 mg/cm^2 in cryogenic target implosions. These correspond to an estimated peak fuel density in excess of 100 g/cm^3 and are in good agreement with hydrodynamic simulations. The implosions were performed using anmore » 18-kJ drive pulse designed to put the converging fuel on an adiabat of two. The polar-drive concept will allow direct-drive-ignition research on the National Ignition Facility while it is configured for indirect drive. Advanced ICF ignition concepts—fast ignition [Tabak et al., Phys. Plasmas 1, 1626 (1994)] and shock ignition [R. Betti et al., Phys. Rev. Lett. 98, 155001 (2007)]—have the potential to significantly reduce ignition driver energies and/or provide higher target gain.« less

Progress in direct-drive inertial confinement fusion

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCrory, R. L.; Meyerhofer, D. D.; Betti, R.

Significant progress in direct-drive inertial confinement fusion (ICF) research has been made since the completion of the 60-beam, 30-kJ{sub UV} OMEGA Laser System [Boehly, Opt. Commun. 133, 495 (1997)] in 1995. A theory of ignition requirements, applicable to any ICF concept, has been developed. Detailed understanding of laser-plasma coupling, electron thermal transport, and hot-electron preheating has lead to the measurement of neutron-averaged areal densities of {approx}200 mg/cm{sup 2} in cryogenic target implosions. These correspond to an estimated peak fuel density in excess of 100 g/cm{sup 3} and are in good agreement with hydrodynamic simulations. The implosions were performed using anmore » 18-kJ drive pulse designed to put the converging fuel on an adiabat of two. The polar-drive concept will allow direct-drive-ignition research on the National Ignition Facility while it is configured for indirect drive. Advanced ICF ignition concepts - fast ignition [Tabak et al., Phys. Plasmas 1, 1626 (1994)] and shock ignition [Betti et al., Phys. Rev. Lett. 98, 155001 (2007)] - have the potential to significantly reduce ignition driver energies and/or provide higher target gain.« less

Noncovalent Interactions of DNA Bases with Naphthalene and Graphene.

PubMed

Cho, Yeonchoo; Min, Seung Kyu; Yun, Jeonghun; Kim, Woo Youn; Tkatchenko, Alexandre; Kim, Kwang S

2013-04-09

The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalene as the simplest graphitic system, DNA base-naphthalene complexes are scrutinized at high levels of ab initio theory including coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] at the complete basis set (CBS) limit. The stacked configurations are the most stable, where the CCSD(T)/CBS binding energies of guanine, adenine, thymine, and cytosine are 9.31, 8.48, 8.53, 7.30 kcal/mol, respectively. The energy components are investigated using symmetry-adapted perturbation theory based on density functional theory including the dispersion energy. We compared the CCSD(T)/CBS results with several density functional methods applicable to periodic systems. Considering accuracy and availability, the optB86b nonlocal functional and the Tkatchenko-Scheffler functional are used to study the binding energies of nucleobases on graphene. The predicted values are 18-24 kcal/mol, though many-body effects on screening and energy need to be further considered.

Experimental validation of coil phase parametrisation on ASDEX Upgrade, and extension to ITER

NASA Astrophysics Data System (ADS)

Ryan, D. A.; Liu, Y. Q.; Kirk, A.; Suttrop, W.; Dudson, B.; Dunne, M.; Willensdorfer, M.; the ASDEX Upgrade team; the EUROfusion MST1 team

2018-06-01

It has been previously demonstrated in Li et al (2016 Nucl. Fusion 56 126007) that the optimum upper/lower coil phase shift ΔΦopt for alignment of RMP coils for ELM mitigation depends sensitively on q 95, and other equilibrium plasma parameters. Therefore, ΔΦopt is expected to vary widely during the current ramp of ITER plasmas, with negative implications for ELM mitigation during this period. A previously derived and numerically benchmarked parametrisation of the coil phase for optimal ELM mitigation on ASDEX Upgrade (Ryan et al 2017 Plasma Phys. Control. Fusion 59 024005) is validated against experimental measurements of ΔΦopt, made by observing the changes to the ELM frequency as the coil phase is scanned. It is shown that the parametrisation may predict the optimal coil phase to within 32° of the experimental measurement for n = 2 applied perturbations. It is explained that this agreement is sufficient to ensure that the ELM mitigation is not compromised by poor coil alignment. It is also found that the phase which maximises ELM mitigation is shifted from the phase which maximizes density pump-out, in contrast to theoretical expectations that ELM mitigation and density pump out have the same ΔΦ ul dependence. A time lag between the ELM frequency response and density response to the RMP is suggested as the cause. The method for numerically deriving the parametrisation is repeated for the ITER coil set, using the baseline scenario as a reference equilibrium, and the parametrisation coefficients given for future use in a feedback coil alignment system. The relative merits of square or sinusoidal toroidal current waveforms for ELM mitigation are briefly discussed.

Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation

NASA Astrophysics Data System (ADS)

Kalescky, Robert; Kraka, Elfi; Cremer, Dieter

2014-02-01

The formic acid dimer in its C2h-symmetrical cyclic form is stabilized by two equivalent H-bonds. The currently accepted interaction energy is 18.75 kcal/mol whereas the experimental binding energy D0 value is only 14.22 ±0.12 kcal/mol [F. Kollipost, R. W. Larsen, A. V. Domanskaya, M. Nörenberg, and M. A. Suhm, J. Chem. Phys. 136, 151101 (2012)]. Calculation of the binding energies De and D0 at the CCSD(T) (Coupled Cluster with Single and Double excitations and perturbative Triple excitations)/CBS (Complete Basis Set) level of theory, utilizing CCSD(T)/CBS geometries and the frequencies of the dimer and monomer, reveals that there is a 3.2 kcal/mol difference between interaction energy and binding energy De, which results from (i) not relaxing the geometry of the monomers upon dissociation of the dimer and (ii) approximating CCSD(T) correlation effects with MP2. The most accurate CCSD(T)/CBS values obtained in this work are De = 15.55 and D0 = 14.32 kcal/mol where the latter binding energy differs from the experimental value by 0.1 kcal/mol. The necessity of employing augmented VQZ and VPZ calculations and relaxing monomer geometries of H-bonded complexes upon dissociation to obtain reliable binding energies is emphasized.

Supersonic Molecular Beam Optical Stark Spectroscopy of MnH.

NASA Astrophysics Data System (ADS)

Gengler, Jamie; Ma, Tongmei; Harrison, Jeremy; Steimle, Timothy

2006-03-01

The large moment of inertia, large magnetic moment, and possible large permanent electric dipole moment of manganese monohydride, MnH, makes it a prime candidate for ultra-cold molecule production via Stark deceleration and magnetic trapping. Here we report the first molecular beam production of MnH and the analysis of the Stark effect in the (0,0) A^7 π -- X^ 7σ^+ band. The sample was prepared by laser ablation of solid Mn in an H2 supersonic expansion. The low rotational temperature (<50 K) and near natural linewidth resolution (˜50 MHz) facilitated analysis of the ^55Mn (I=5/2) and ^1H (I=1/2) hyperfine structure. A comparison of the derived field-free parameters with those obtained from sub- Doppler optical measurements will be made. Progress on the analysis of the Stark effect will be given. J.R. Bochinski, E.R. Hudson, H.J. Lewandowski, and J. Ye, Phys. Rev. A 70, 043410 (2004). S.Y.T. van de Meerakker, R.T. Jongma, H.L. Bethlem, and G. Meijer, Phys. Rev. A 64, 041401(R) (2001) report the first molecular beam production of MnH and the analysis of T.D. Varberg, J.A. Gray, R.W. Field, and A.J. Merer, J. Mol. Spec. 156, 296-318 (1992). I.E. Gordon, D.R.T. Appadoo, A. Shayesteh, K.A. Walker, and P.F. Bernath, J. Mol. Spec., 229, 145-149 (2005).

Effective aperture of X-ray compound refractive lenses.

PubMed

Kohn, V G

2017-05-01

A new definition of the effective aperture of the X-ray compound refractive lens (CRL) is proposed. Both linear (one-dimensional) and circular (two-dimensional) CRLs are considered. It is shown that for a strongly absorbing CRL the real aperture does not influence the focusing properties and the effective aperture is determined by absorption. However, there are three ways to determine the effective aperture in terms of transparent CRLs. In the papers by Kohn [(2002). JETP Lett. 76, 600-603; (2003). J. Exp. Theor. Phys. 97, 204-215; (2009). J. Surface Investig. 3, 358-364; (2012). J. Synchrotron Rad. 19, 84-92; Kohn et al. (2003). Opt. Commun. 216, 247-260; (2003). J. Phys. IV Fr, 104, 217-220], the FWHM of the X-ray beam intensity just behind the CRL was used. In the papers by Lengeler et al. [(1999). J. Synchrotron Rad. 6, 1153-1167; (1998). J. Appl. Phys. 84, 5855-5861], the maximum intensity value at the focus was used. Numerically, these two definitions differ by 50%. The new definition is based on the integral intensity of the beam behind the CRL over the real aperture. The integral intensity is the most physical value and is independent of distance. The new definition gives a value that is greater than that of the Kohn definition by 6% and less than that of the Lengeler definition by 41%. A new approximation for the aperture function of a two-dimensional CRL is proposed which allows one to calculate the two-dimensional CRL through the one-dimensional CRL and to obtain an analytical solution for a complex system of many CRLs.

Complex energies and the polyelectronic Stark problem

NASA Astrophysics Data System (ADS)

Themelis, Spyros I.; Nicolaides, Cleanthes A.

2000-12-01

The problem of computing the energy shifts and widths of ground or excited N-electron atomic states perturbed by weak or strong static electric fields is dealt with by formulating a state-specific complex eigenvalue Schrödinger equation (CESE), where the complex energy contains the field-induced shift and width. The CESE is solved to all orders nonperturbatively, by using separately optimized N-electron function spaces, composed of real and complex one-electron functions, the latter being functions of a complex coordinate. The use of such spaces is a salient characteristic of the theory, leading to economy and manageability of calculation in terms of a two-step computational procedure. The first step involves only Hermitian matrices. The second adds complex functions and the overall computation becomes non-Hermitian. Aspects of the formalism and of computational strategy are compared with those of the complex absorption potential (CAP) method, which was recently applied for the calculation of field-induced complex energies in H and Li. Also compared are the numerical results of the two methods, and the questions of accuracy and convergence that were posed by Sahoo and Ho (Sahoo S and Ho Y K 2000 J. Phys. B: At. Mol. Opt. Phys. 33 2195) are explored further. We draw attention to the fact that, because in the region where the field strength is weak the tunnelling rate (imaginary part of the complex eigenvalue) diminishes exponentially, it is possible for even large-scale nonperturbative complex eigenvalue calculations either to fail completely or to produce seemingly stable results which, however, are wrong. It is in this context that the discrepancy in the width of Li 1s22s 2S between results obtained by the CAP method and those obtained by the CESE method is interpreted. We suggest that the very-weak-field regime must be computed by the golden rule, provided the continuum is represented accurately. In this respect, existing one-particle semiclassical formulae seem to be sufficient. In addition to the aforementioned comparisons and conclusions, we present a number of new results from the application of the state-specific CESE theory to the calculation of field-induced shifts and widths of the H n = 3 levels and of the prototypical Be 1s22s2 1S state, for a range of field strengths. Using the H n = 3 manifold as the example, it is shown how errors may occur for small values of the field, unless the function spaces are optimized carefully for each level.

Direct Observation of NF(X) Using Laser Induced Fluorescence: Determination of H + NF(2) Branching Ratio

DTIC Science & Technology

1990-09-30

HEIDNER III, H . HELVAJIAN , J. S. HOLLOWAY, and J. B. KOFFEND Aerophysics Laboratory Laboratory Oleratios The Aerospace Corporation El Segundo, CA 90245... Helvajian , and J. B. Koffend, J. Chem. Phys. 87, 1520 (1987). 19. P. L Goodfriend and H . P. Woods, J. Mol. Spectrosc. 13, 63 (19614). 20. L. A...Kayatama, 7 rh Inter- national Symposium on Gas Kinetics, Gottingen, 1982. 22. R. F. Heidner, H . Helvajian , J. S. Holloway, and J. B. Koffend (to be

Theoretical study of methyl hypofluorite (CH sub 3 OF) and related compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Curtiss, L.A.; Pople, J.A.

1991-12-01

The Gaussian-2 (G2) theoretical procedure, based on {ital ab} {ital initio} molecular orbital theory, is used to calculate the energies of CH{sub 3}OF, CH{sub 3}OF{sup +}, and related compounds. In this study we have found methyl hypofluorite to have a trans {ital C}{sub {ital s}} structure and to be stable with respect to loss of fluorine by 45.9 kcal/mol. The energies of fragmentation processes of methyl hypofluorite calculated from G2 theory are in agreement with those measured by Ruscic, Appelman, and Berkowitz (J. Chem. Phys. {bold 95}, XXX (1991)) and support their interpretation of the photoionization data. The theoretical enthalpymore » of formation {Delta}{ital H}{sup 0}{sub {ital f}0}(CH{sub 3}OF) of {minus}21.0 kcal/mol is in agreement with the experimental value ({ge}{minus}23.0{plus minus}0.7 kcal/mol) derived from the photoionization data. The ordering of the O--F bond strengths in the series of molecules OF, HOF, and CH{sub 3}OF is OF{gt}HOF{gt}CH{sub 3}OF and the C--O bond strength is 6--8 kcal/mol weaker in methyl hypofluorite than in methanol.« less

Insulin pump treatment compared with multiple daily injections for treatment of type 2 diabetes (OpT2mise): a randomised open-label controlled trial.

PubMed

Reznik, Yves; Cohen, Ohad; Aronson, Ronnie; Conget, Ignacio; Runzis, Sarah; Castaneda, Javier; Lee, Scott W

2014-10-04

Many patients with advanced type 2 diabetes do not meet their glycated haemoglobin targets and randomised controlled studies comparing the efficacy of pump treatment and multiple daily injections for lowering glucose in insulin-treated patients have yielded inconclusive results. We aimed to resolve this uncertainty with a randomised controlled trial (OpT2mise). We did this multicentre, controlled trial at 36 hospitals, tertiary care centres, and referal centres in Canada, Europe, Israel, South Africa, and the USA. Patients with type 2 diabetes who had poor glycaemic control despite multiple daily injections with insulin analogues were enrolled into a 2-month dose-optimisation run-in period. After the run-in period, patients with glycated haemoglobin of 8·0-12·0% (64-108 mmol/mol) were randomly assigned (1:1) by a computer-generated randomisation sequence (block size 2 with probability 0·75 and size 4 with probability 0·25) to pump treatment or to continue with multiple daily injections. Neither patients nor investigators were masked to treatment allocation. The primary endpoint was change in mean glycated haemoglobin between baseline and end of the randomised phase for the intention-to-treat population. This study is registered with ClinicalTrials.gov, number NCT01182493. 495 of 590 screened patients entered the run-in phase and 331 were randomised (168 to pump treatment, 163 to multiple daily injections). Mean glycated haemoglobin at baseline was 9% (75 mmol/mol) in both groups. At 6 months, mean glycated haemoglobin had decreased by 1·1% (SD 1·2; 12 mmol/mol, SD 13) in the pump treatment group and 0·4% (SD 1·1; 4 mmol/mol, SD 12) in the multiple daily injection group, resulting in a between-group treatment difference of -0·7% (95% CI -0·9 to -0·4; -8 mmol/mol, 95% CI -10 to -4, p<0·0001). At the end of the study, the mean total daily insulin dose was 97 units (SD 56) with pump treatment versus 122 units (SD 68) for multiple daily injections (p<0·0001), with no significant difference in bodyweight change between the two groups (1·5 kg [SD 3·5] vs 1·1 kg [3·6], p=0·322). Two diabetes-related serious adverse events (hyperglycaemia or ketosis without acidosis) resulting in hospital admission occurred in the pump treatment group compared with one in the multiple daily injection group. No ketoacidosis occurred in either group and one episode of severe hypoglycaemia occurred in the multiple daily injection group. In patients with poorly controlled type 2 diabetes despite using multiple daily injections of insulin, pump treatment can be considered as a safe and valuable treatment option. Medtronic. Copyright © 2014 Elsevier Ltd. All rights reserved.

High-Resolution Spectroscopy of He{_2}^+ Using Rydberg-Series Extrapolation and Zeeman-Decelerated Supersonic Beams of Metastable He_2

NASA Astrophysics Data System (ADS)

Jansen, Paul; Semeria, Luca; Merkt, Frederic

2016-06-01

Having only three electrons, He{_2}^+ represents a system for which highly accurate ab initio calculations are possible. The latest calculations of rovibrational energies in He{_2}^+ do not include relativistic or QED corrections but claim an accuracy of 120 MHz We have performed high-resolution Rydberg spectroscopy of metastable He_2 molecules and employed multichannel-quantum-defect-theory extrapolation techniques to determine the rotational energy-level structure in the He{_2}^+ ion. To this end, we have produced samples of metastable helium molecules in supersonic beams with velocities tunable down to 100 m/s by combining a cryogenic supersonic-beam source with a multistage Zeeman decelerator. The metastable He_2 molecules are excited to np Rydberg states using the frequency-doubled output of a pulse-amplified ring dye laser. Although the bandwidth of the laser system is too large to observe the reduction of the Doppler width resulting from deceleration, the deceleration greatly simplifies the spectral assignments because of its spin-rotational state selectivity. Our approach enabled us to determine the rotational structure of He_2 with an unprecedented accuracy of 18 MHz, to quantify the size of the relativistic and QED corrections by comparison with the results of Tung et al. and to precisely measure the rotational structure of the metastable state for comparison with the results of Focsa et al. Here, we present an extension of these measurements in which we have measured higher rotational intervals of He{_2}^+. In addition, we have replaced the pulsed UV laser by a cw UV laser and improved the resolution of the spectra by a factor of more than five. W.-C. Tung, M. Pavanello and L. Adamowicz, J. Chem. Phys. 136, 104309 (2012). P. Jansen, L. Semeria, L. Esteban Hofer, S. Scheidegger, J.A. Agner, H. Schmutz, and F. Merkt, Phys. Rev. Lett. 115, 133202 (2015). D. Sprecher, J. Liu, T. Krähenmann, M. Schäfer, and F. Merkt, J. Chem. Phys. 140, 064304 (2014). M. Motsch, P. Jansen, J. A. Agner, H. Schmutz, and F. Merkt, Phys. Rev. A 89, 043420 (2014). C. Focsa, P. F. Bernath, and R. Colin, J. Mol. Spectrosc. 191, 209 (1998). P. Jansen, L. Semeria, and F. Merkt, J. Mol. Spectrosc. 322, 9 (2016)

Anomalous yield reduction in direct-drive deuterium/tritium implosions due to 3He addition

NASA Astrophysics Data System (ADS)

Herrmann, H. W.; Langenbrunner, J. R.; Mack, J. M.; Cooley, J. H.; Wilson, D. C.; Evans, S. C.; Sedillo, T. J.; Kyrala, G. A.; Caldwell, S. E.; Young, C. S.; Nobile, A.; Wermer, J.; Paglieri, S.; McEvoy, A. M.; Kim, Y.; Batha, S. H.; Horsfield, C. J.; Drew, D.; Garbett, W.; Rubery, M.; Glebov, V. Yu.; Roberts, S.; Frenje, J. A.

2009-05-01

Glass capsules were imploded in direct drive on the OMEGA laser [Boehly et al., Opt. Commun. 133, 495 (1997)] to look for anomalous degradation in deuterium/tritium (DT) yield and changes in reaction history with H3e addition. Such anomalies have previously been reported for D/H3e plasmas but had not yet been investigated for DT/H3e. Anomalies such as these provide fertile ground for furthering our physics understanding of inertial confinement fusion implosions and capsule performance. Anomalous degradation in the compression component of yield was observed, consistent with the "factor of 2" degradation previously reported by Massachusetts Institute of Technology (MIT) at a 50% H3e atom fraction in D2 using plastic capsules [Rygg, Phys. Plasmas 13, 052702 (2006)]. However, clean calculations (i.e., no fuel-shell mixing) predict the shock component of yield quite well, contrary to the result reported by MIT but consistent with Los Alamos National Laboratory results in D2/H3e [Wilson et al., J. Phys.: Conf. Ser. 112, 022015 (2008)]. X-ray imaging suggests less-than-predicted compression of capsules containing H3e. Leading candidate explanations are poorly understood equation of state for gas mixtures and unanticipated particle pressure variation with increasing H3e addition.

Theoretical quantification of shock-timing sensitivities for direct-drive inertial confinement fusion implosions on OMEGA

NASA Astrophysics Data System (ADS)

Cao, D.; Boehly, T. R.; Gregor, M. C.; Polsin, D. N.; Davis, A. K.; Radha, P. B.; Regan, S. P.; Goncharov, V. N.

2018-05-01

Using temporally shaped laser pulses, multiple shocks can be launched in direct-drive inertial confinement fusion implosion experiments to set the shell on a desired isentrope or adiabat. The velocity of the first shock and the times at which subsequent shocks catch up to it are measured through the velocity interferometry system for any reflector diagnostic [T. R. Boehly et al., Phys. Plasmas 18, 092706 (2011)] on OMEGA [T. R. Boehly et al., Opt. Commun. 133, 495 (1997)]. Simulations reproduce these velocity and shock-merger time measurements when using laser pulses designed for setting mid-adiabat (α ˜ 3) implosions, but agreement degrades for lower-adiabat (α ˜ 1) designs. Simulation results indicate that the shock timing discrepancy is most sensitive to details of the density and temperature profiles in the coronal plasma, which influences the laser energy coupled into the target, and only marginally sensitive to the target offset and beam power imbalance. To aid in verifying the coronal profile's influence, a new technique under development to infer coronal profiles using x-ray self-emission imaging [A. K. Davis et al., Bull. Am. Phys. Soc. 61, BAPS.2016.DPP.NO8.7 (2016)] can be applied to the pulse shapes used in shock-timing experiments.

Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Burnham, Christian J.; Futera, Zdenek; English, Niall J.

2018-03-01

The force-matching method has been applied to parameterise an empirical potential model for water-water and water-hydrogen intermolecular interactions for use in clathrate-hydrate simulations containing hydrogen guest molecules. The underlying reference simulations constituted ab initio molecular dynamics (AIMD) of clathrate hydrates with various occupations of hydrogen-molecule guests. It is shown that the resultant model is able to reproduce AIMD-derived free-energy curves for the movement of a tagged hydrogen molecule between the water cages that make up the clathrate, thus giving us confidence in the model. Furthermore, with the aid of an umbrella-sampling algorithm, we calculate barrier heights for the force-matched model, yielding the free-energy barrier for a tagged molecule to move between cages. The barrier heights are reasonably large, being on the order of 30 kJ/mol, and are consistent with our previous studies with empirical models [C. J. Burnham and N. J. English, J. Phys. Chem. C 120, 16561 (2016) and C. J. Burnham et al., Phys. Chem. Chem. Phys. 19, 717 (2017)]. Our results are in opposition to the literature, which claims that this system may have very low barrier heights. We also compare results to that using the more ad hoc empirical model of Alavi et al. [J. Chem. Phys. 123, 024507 (2005)] and find that this model does very well when judged against the force-matched and ab initio simulation data.

The Equivalence of the Methyl Groups in Puckered 3,3-DIMETHYL Oxetane

NASA Astrophysics Data System (ADS)

Macario, Alberto; Blanco, Susana; Lopez, Juan Carlos

2016-06-01

The spectroscopic study of molecules with large amplitude vibrations have led to reconsider the concept of molecular structure. Sometimes identifying definite bond lengths and angles is not enough to reproduce the experimental data so one must have information on the large amplitude molecular vibration potential energy function and dynamics. 3,3-dimethyloxetane (DMO) has non-planar ring equilibrium configuration and a double minimum potential function for ring-puckering with a barrier of 47 cm-1. The observation of endocyclic 13C and 18O monosubstituted isotopologues allow to conclude that the ring is puckered. However an interesting feature was observed for the 13C substitutions at the methyl carbon atoms. While two different axial and equatorial 13C-methyl groups spectra are predicted from a rigid non-planar ring DMO model, only one species was found. The observed rotational transitions appear at a frequency close to the average of the frequencies predicted for each isotopologue. The observed lines have the same intensity as that found for the 13C_α isotopomer and double that that found for the 13C_β isotopomer.^c This behaviour evidences that the two methyl groups of DMO are equivalent as could be expected for a planar ring. In this work we show how consideration of the potential function and the path for ring puckering motion to calculate the proper kinetic energy terms allow to reproduce the experimental results. Ab initio computations at the CCSD/6-311++G(d,p) level, tested on related systems, have been done for this purpose. J. A. Duckett, T. L. Smithson, and H. Wieser, J. Mol. Spectrosc. 1978, 69 , 159; J. Mol. Struct. 1979, 56, 157 J. C. López, A. G. Lesarri, R. M. Villamañán and J. L. Alonso, J. Mol. Spectrosc. 1990, 141, 231 R. Sánchez, S. Blanco, A. Lesarri, J. C. López and J. L. Alonso, Phys. Chem. Chem. Phys. 2005, 7, 1157

LAD Prize Talk: Lab Astro and the Origins of the Chemical Elements

NASA Astrophysics Data System (ADS)

Lawler, James E.

2017-06-01

Only a few of the lightest or primordial nuclei were made just after the Big Bang. Other light nuclei up to the Fe-group are made by fusion in stars. Heavier nuclei are made primarily via r(apid)-process and s(low)-process n(eutron)-capture events. Although the s-process n-capture is fairly well understood, the r-process n-capture events remain poorly understood. The relative role of Core Collapse SNe and n-star mergers will likely be understood in the next few decades. I will discuss recent studies of old Metal-Poor stars that are revealing some new details of nucleosynthesis. This progress is due to the availability of high resolution spectra from large ground based telescopes, access to the UV via HST, and better laboratory data. Our laboratory astrophysics program has focused primarily on the measurement of transition probabilities by combining radiative lifetimes with emission branching fractions. The use of Time Resolved Laser Induced Fluorescence (TRLIF) to measure radiative lifetimes in metallic atoms and ions provides an absolute scale for transition probabilities accurate to a few percent [e.g. 1]. The development and application of TRLIF to neutral and ionized atoms of nearly all elements is due to a simple, versatile, and reliable atom/ion beam source based on a hollow cathode discharge [2, 3]. Fourier transform spectrometers (FTSs) are essential in the measurement of emission branching fractions for atoms and ions with dense spectra such as the rare earths [e.g. 4, 5]. A 3 m focal length echelle spectrometer is important to the measurement of weak branches which might otherwise be obscured by multiplex noise in FTS data [6, 7]. References: [1] E. A. Den Hartog et al., ApJS 194: 35 (2011). [2] D. W. Duquette et al., Phys. Rev. A24, 2847 (1981). [3] S. Salih & J. E. Lawler, Phys. Rev. A29, 3753, (1983). [4] J. W. Brault, J. Opt. Soc. Am. 66, 1081 (1976). [5] J. E. Lawler et al., ApJS 182, 51 (2009). [6] M. P. Wood & J. E. Lawler, Appl. Opt. 51, 8407 (2012). [7] C. Sneden et al., ApJ 817:53 (2016).

Interfacing ion-exchanged waveguide for the efficient excitation of surface plasmons (Presentation Recording)

NASA Astrophysics Data System (ADS)

Beltran Madrigal, Josslyn; Berthel, Martin; Gardillou, Florent; Tellez Limon, Ricardo; Couteau, Christophe; Barbier, Denis; Drezet, Aurelien; Salas-Montiel, Rafael; Huant, Serge; Blaize, Sylvain

2015-09-01

Several works have already shown that the excitation of plasmonic structures through waveguides enables a strong light confinement and low propagation losses [1]. This kind of excitation is currently exploited in areas such as biosensing [2], nanocircuits[3] and spectroscopy[4]. Efficient excitation of surface plasmon modes (SPP) with guided modes supported by high-index-contrast waveguides, such as silicon-on-insulator waveguides, had already been shown [1,5], however, the use of weak-confined guided modes of an ion exchanged waveguide on glass as a source of excitation of SPP represents a scientific and technological breakthrough. This is because the integration of plasmonic structures into low-index-contrast waveguide increases the bandwidth of operation and compatibility with conventional optical fibers. In this work, we describe how an adiabatic tapered coupler formed by an intermediate high-index-contrast layer placed between a plasmonic structure and an ion-exchanged waveguide decreases the mismatch between effective indices, size, and shape of the guided modes. This hybrid structure concentrates the electromagnetic energy from the micrometer to the nanometer scale with low coupling losses to radiative modes. The electromagnetic mode confined to the high-index-contrast waveguide then works as an efficient source of SPP supported by metallic nanostructures placed on its surface. We theoretically studied the modal properties and field distribution along the adiabatic coupler structure. In addition, we fabricated a high-index-contrast waveguide by electron beam lithography and thermal evaporation on top of an ion-exchanged waveguide on glass. This structure was characterized with the use of near field scanning optical microscopy (NSOM). Numerical simulations were compared with the experimental results. [1] N. Djaker, R. Hostein, E. Devaux, T. W. Ebbesen, and H. Rigneault, and J. Wenger, J. Phys. Chem. C 114, 16250 (2010). [2] P. Debackere, S. Scheerlinck, P. Bienstman, R. Baets, Opt. Express 14, 7063 (2006).] [3] A. A. Reiserer, J.-S. Huang, B. Hecht, and T. Brixner. Opt. Express 18(11), 11810-11820 (2010). [4] R. Salas-Montiel, A. Apuzzo, C. Delacour, Z. Sedaghat, A. Bruyant et al. Appl. Phys Lett 100, 231109 (2012) [5] A. Apuzzo M. Févier, M. Salas-Montiel et al. Nano letters, 13, 1000-1006

Highly correlated configuration interaction calculations on water with large orbital bases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Almora-Díaz, César X., E-mail: xalmora@fisica.unam.mx

2014-05-14

A priori selected configuration interaction (SCI) with truncation energy error [C. F. Bunge, J. Chem. Phys. 125, 014107 (2006)] and CI by parts [C. F. Bunge and R. Carbó-Dorca, J. Chem. Phys. 125, 014108 (2006)] are used to approximate the total nonrelativistic electronic ground state energy of water at fixed experimental geometry with CI up to sextuple excitations. Correlation-consistent polarized core-valence basis sets (cc-pCVnZ) up to sextuple zeta and augmented correlation-consistent polarized core-valence basis sets (aug-cc-pCVnZ) up to quintuple zeta quality are employed. Truncation energy errors range between less than 1 μhartree, and 100 μhartree for the largest orbital set. Coupledmore » cluster CCSD and CCSD(T) calculations are also obtained for comparison. Our best upper bound, −76.4343 hartree, obtained by SCI with up to sextuple excitations with a cc-pCV6Z basis recovers more than 98.8% of the correlation energy of the system, and it is only about 3 kcal/mol above the “experimental” value. Despite that the present energy upper bounds are far below all previous ones, comparatively large dispersion errors in the determination of the extrapolated energies to the complete basis set do not allow to determine a reliable estimation of the full CI energy with an accuracy better than 0.6 mhartree (0.4 kcal/mol)« less

Chirped-Pulse Ftmw Spectroscopy of the Lactic ACID-H_2O System

NASA Astrophysics Data System (ADS)

Kisiel, Zbigniew; Białkowska-Jaworska, Ewa; Zaleski, Daniel P.; Neill, Justin L.; Steber, Amanda L.; Pate, Brooks H.

2011-06-01

The previous study of the rotational spectrum of lactic acid in supersonic expansion revealed rather temperamental behaviour of signal intensity suggestive of considerable clusterization. Lactic acid samples contain an appreciable amount of water so that the presence of clusters with water, as well as lactic dimers is suspected. Several, mainly computational, studies of such species have already been published. Investigation of the chirped-pulse rotational spectrum of a heated lactic acid (LA) sample diluted in Ne carrier gas allowed unambiguous assignment of the LA-H_2O, LA-(H_2O)_2, and LA-(H_2O)_3 species. In addition, the rotational spectrum of the AaT conformer of lactic acid has been assigned. This conformer involves an intramolecular hydrogen bond to the hydroxyl of the carboxylic group and it has been estimated to be less stable by ca 10 kJ/mol than the most stable SsC conformer. The evidence for the assignment and a discussion of the derived properties for the new species are presented. L.Pszczółkowski, E.Białkowska-Jaworska, Z.Kisiel, J. Mol. Spectrosc. 234, 106 (2005). J.Sadlej, J.Cz.Dobrowolski, J.E.Rode, M.H.Jamróz, PCCP 8, 101 (2006) M.Losada, H.Tran, Y.Xu, J. Chem. Phys. 128, 014508 (2008) A.Smaga, J.Sadlej, J. Phys. Chem. A 114, 4427 (2010). A.Borba, A.Gomez-Zavaglia, L.Łapinski, R.Fausto, PCCP 6, 2101 (2004).

Increasing the magnetic-field capability of the magneto-inertial fusion electrical discharge system using an inductively coupled coil

NASA Astrophysics Data System (ADS)

Barnak, D. H.; Davies, J. R.; Fiksel, G.; Chang, P.-Y.; Zabir, E.; Betti, R.

2018-03-01

Magnetized high energy density physics (HEDP) is a very active and relatively unexplored field that has applications in inertial confinement fusion, astrophysical plasma science, and basic plasma physics. A self-contained device, the Magneto-Inertial Fusion Electrical Discharge System, MIFEDS [G. Fiksel et al., Rev. Sci. Instrum. 86, 016105 (2015)], was developed at the Laboratory for Laser Energetics to conduct magnetized HEDP experiments on both the OMEGA [T. R. Boehly et al., Opt. Commun. 133, 495-506 (1997)] and OMEGA EP [J. H. Kelly et al., J. Phys. IV France 133, 75 (2006) and L. J. Waxer et al., Opt. Photonics News 16, 30 (2005)] laser systems. Extremely high magnetic fields are a necessity for magnetized HEDP, and the need for stronger magnetic fields continues to drive the redevelopment of the MIFEDS device. It is proposed in this paper that a magnetic coil that is inductively coupled rather than directly connecting to the MIFEDS device can increase the overall strength of the magnetic field for HEDP experiments by increasing the efficiency of energy transfer while decreasing the effective magnetized volume. A brief explanation of the energy delivery of the MIFEDS device illustrates the benefit of inductive coupling and is compared to that of direct connection for varying coil size and geometry. A prototype was then constructed to demonstrate a 7-fold increase in energy delivery using inductive coupling.

Relationship between the Kubelka-Munk scattering and radiative transfer coefficients.

PubMed

Thennadil, Suresh N

2008-07-01

The relationship between the Kubelka-Munk (K-M) and the transport scattering coefficient is obtained through a semi-empirical approach. This approach gives the same result as that given by Gate [Appl. Opt.13, 236 (1974)] when the incident beam is diffuse. This result and those given by Star et al. [Phys. Med. Biol.33, 437 (1988)] and Brinkworth [Appl. Opt.11, 1434 (1972)] are compared with the exact solution of the radiative transfer equation over a large range of optical properties. It is found that the latter expressions, which include an absorption component, do not give accurate results over the range considered. Using the semi-empirical approach, the relationship between the K-M and the transport scattering coefficient is derived for the case where the incident light is collimated. It is shown that although the K-M equation is derived based on diffuse incident light, it can also represent very well the reflectance from a slab of infinite thickness when the incident light is collimated. However, in this case the relationship between the coefficients has to include a function that is dependent on the anisotropy factor. Analysis indicates that the K-M transform achieves the objective of obtaining a measure that gives the ratio of absorption to scattering effects for both diffuse and collimated incident beams over a large range of optical properties.

Rotational Spectrum and Internal Rotation Barrier of 1-Chloro-1,1-difluoroethane

NASA Astrophysics Data System (ADS)

Alonso, José L.; López, Juan C.; Blanco, Susana; Guarnieri, Antonio

1997-03-01

The rotational spectra of 1-chloro-1,1-difluoroethane (HCFC-142b) has been investigated in the frequency region 8-115 GHz with Stark, waveguide Fourier transform (FTMW), and millimeter-wave spectrometers. Assignments in large frequency regions with the corresponding frequency measurements have been made for the ground andv18= 1 (CH3torsion) vibrational states of the35Cl isotopomer and for the ground state of the37Cl species. Accurate rotational, quartic centrifugal distortion, and quadrupole coupling constants have been determined from global fits considering all these states. SmallA-Einternal rotation splittings have been observed for thev18= 1 vibrational state using FTMW spectroscopy. The barrier height for the internal rotation of the methyl group has been determined to be 3751 (4) cal mol-1, in disagreement with the previous microwave value of 4400 (100) cal mol-1reported by G. Graner and C. Thomas [J. Chem. Phys.49,4160-4167 (1968)].

Hohlraum-driven mid-Z (SiO2) double-shell implosions on the omega laser facility and their scaling to NIF.

PubMed

Robey, H F; Amendt, P A; Milovich, J L; Park, H-S; Hamza, A V; Bono, M J

2009-10-02

High-convergence, hohlraum-driven implosions of double-shell capsules using mid-Z (SiO2) inner shells have been performed on the OMEGA laser facility [T. R. Boehly, Opt. Commun. 133, 495 (1997)]. These experiments provide an essential extension of the results of previous low-Z (CH) double-shell implosions [P. A. Amendt, Phys. Rev. Lett. 94, 065004 (2005)] to materials of higher density and atomic number. Analytic modeling, supported by highly resolved 2D numerical simulations, is used to account for the yield degradation due to interfacial atomic mixing. This extended experimental database from OMEGA enables a validation of the mix model, and provides a means for quantitatively assessing the prospects for high-Z double-shell implosions on the National Ignition Facility [Paisner, Laser Focus World 30, 75 (1994)].

Solid State Research, 1981-1

DTIC Science & Technology

1981-02-15

Pine J. Mol. Spectrosc. 84, 132 v I + v 3 Combination Band of SO 2 M. Dang-Nhu* (1980) 5076 Formation of the XeBr Exciplex D. J. Ehrlich J. Chem. Phys...heteroepitaxial Ge film deposited on (I00>Si at Ts 550*C. III 0 5P.m 130- ol III --- SURFACEIGe,-,Si, ALLOY (b) * *I (b)) ,0, ++, p...:l: Fig. 111-8. (a) Bright...with the 32 input samples in the CCD ( ol wells. Center cross section: With the write voltage applied to the memory gate and the first transfer gate

Comment on “A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states” [J. Chem. Phys. 142, 124312 (2015)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harding, Lawrence B.; Klippenstein, Stephen J.

2015-10-28

We discuss the recent report of a roaming type mechanism for the decomposition of the Criegee intermediate. We show that the predicted barrier height for this new pathway is too low by ∼30 kcal/mol owing to an inconsistent use of spin-restricted and spin-unrestricted calculations. As a result, this new pathway is not expected to compete significantly with the well-known dioxirane pathways for the decomposition of the Criegee intermediate.

Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr

NASA Astrophysics Data System (ADS)

Feng, Rulin; Peterson, Kirk A.

2017-08-01

New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th-U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac-Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP0 for PuO2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal/mol. The ground state of PuO2 is predicted to be the 0 g +5Σ state.

Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.

PubMed

Feng, Rulin; Peterson, Kirk A

2017-08-28

New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th-U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac-Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO 2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP 0 for PuO 2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal/mol. The ground state of PuO 2 is predicted to be the Σ0g+5 state.

Antioxidant Properties of Pterocarpans through Their Copper(II) Coordination Ability. A DFT Study in Vacuo and in Aqueous Solution

NASA Astrophysics Data System (ADS)

Alagona, Giuliano; Ghio, Caterina

2009-10-01

The antioxidant activity of 3,9-dimethoxy-4-prenylpterocarpan (bitucarpin A) and 3,9-dihydroxy-4,8-diprenylpterocarpan (erybraedin C) is supposed to be related to their copper coordination ability. Therefore several complexes with Cu2+ of low-energy conformers of these two prenylated pterocarpans, whose conformational landscape was the subject of a prior B3LYP/6-31G* study (Alagona, Ghio, Monti Phys. Chem. Chem. Phys. 2004, 6, 2849), have been taken into account at the same computational level, with the metal ion described by effective core potentials in the LanL2DZ valence basis set. Their metal ion affinity (MIA) values have been determined and compared with the results obtained earlier with the same methods for the preferred binding sites of plicatin B, a prenylchalcone that can exist in E and Z configurations as well as in tautomeric forms. The stability order of the metalated species at the various coordination sites strongly depends on their position and nature. The spin density of the cation upon ligand coordination becomes vanishingly small, whereas the ligand spin density approaches 1. Thus the ligand is oxidized to a radical cation (Ligand•+), while Cu(II) is reduced to Cu(I). A very favorable MIA is obtained in vacuo when Cu2+ is chelated between the prenyl and O lone pair moieties for both pterocarpans (MIA = 370 and 380 kcal/mol for bitucarpin A and erybraedin C, respectively). High affinity values are found also when the cation is sequestered within the two end groups (prenyl π density and D ring) in the Ot configuration (MIA = 371 and 373 kcal/mol for bitucarpin A and erybraedin C, respectively). In aqueous solution, the solvent effect dampens the free energy differences and reduces the MIA especially when the ion is remarkably exposed to the solvent. Conversely, when Cu2+ is sequestered, the MIA decrease in solution is limited (MIA = 327 and 360 kcal/mol for bitucarpin A and erybraedin C, respectively). The solvent effect is significantly larger in plicatin B, where the MIA is lowered by 80 to 140 kcal/mol, probably because (a) the screening ability of the substituted phenolic ring is lower and (b) the positive charge on the ligand is less efficiently delocalized than in the four fused ring system of pterocarpans.

On thermal conductivity of gas mixtures containing hydrogen

NASA Astrophysics Data System (ADS)

Zhukov, Victor P.; Pätz, Markus

2017-06-01

A brief review of formulas used for the thermal conductivity of gas mixtures in CFD simulations of rocket combustion chambers is carried out in the present work. In most cases, the transport properties of mixtures are calculated from the properties of individual components using special mixing rules. The analysis of different mixing rules starts from basic equations and ends by very complex semi-empirical expressions. The formulas for the thermal conductivity are taken for the analysis from the works on modelling of rocket combustion chambers. \\hbox {H}_2{-}\\hbox {O}_2 mixtures are chosen for the evaluation of the accuracy of the considered mixing rules. The analysis shows that two of them, of Mathur et al. (Mol Phys 12(6):569-579, 1967), and of Mason and Saxena (Phys Fluids 1(5):361-369, 1958), have better agreement with the experimental data than other equations for the thermal conductivity of multicomponent gas mixtures.

Calculating Free Energy Changes in Continuum Solvation Models

DOE PAGES

Ho, Junming; Ertem, Mehmed Z.

2016-02-27

We recently showed for a large dataset of pK as and reduction potentials that free energies calculated directly within the SMD continuum model compares very well with corresponding thermodynamic cycle calculations in both aqueous and organic solvents (Phys. Chem. Chem. Phys. 2015, 17, 2859). In this paper, we significantly expand the scope of our study to examine the suitability of this approach for the calculation of general solution phase kinetics and thermodynamics, in conjunction with several commonly used solvation models (SMDM062X, SMD-HF, CPCM-UAKS, and CPCM-UAHF) for a broad range of systems and reaction types. This includes cluster-continuum schemes for pKmore » a calculations, as well as various neutral, radical and ionic reactions such as enolization, cycloaddition, hydrogen and chlorine atom transfer, and bimolecular SN2 and E2 reactions. On the basis of this benchmarking study, we conclude that the accuracies of both approaches are generally very similar – the mean errors for Gibbs free energy changes of neutral and ionic reactions are approximately 5 kJ mol -1 and 25 kJ mol -1 respectively. In systems where there are significant structural changes due to solvation, as is the case for certain ionic transition states and amino acids, the direct approach generally afford free energy changes that are in better agreement with experiment. The results indicate that when appropriate combinations of electronic structure methods are employed, the direct approach provides a reliable alternative to the thermodynamic cycle calculations of solution phase kinetics and thermodynamics across a broad range of organic reactions.« less

Distributed approximating functional fit of the H{sub 3} {ital ab initio} potential-energy data of Liu and Siegbahn

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frishman, A.; Hoffman, D.K.; Kouri, D.J.

1997-07-01

We report a distributed approximating functional (DAF) fit of the {ital ab initio} potential-energy data of Liu [J. Chem. Phys. {bold 58}, 1925 (1973)] and Siegbahn and Liu [{ital ibid}. {bold 68}, 2457 (1978)]. The DAF-fit procedure is based on a variational principle, and is systematic and general. Only two adjustable parameters occur in the DAF leading to a fit which is both accurate (to the level inherent in the input data; RMS error of 0.2765 kcal/mol) and smooth ({open_quotes}well-tempered,{close_quotes} in DAF terminology). In addition, the LSTH surface of Truhlar and Horowitz based on this same data [J. Chem. Phys.more » {bold 68}, 2466 (1978)] is itself approximated using only the values of the LSTH surface on the same grid coordinate points as the {ital ab initio} data, and the same DAF parameters. The purpose of this exercise is to demonstrate that the DAF delivers a well-tempered approximation to a known function that closely mimics the true potential-energy surface. As is to be expected, since there is only roundoff error present in the LSTH input data, even more significant figures of fitting accuracy are obtained. The RMS error of the DAF fit, of the LSTH surface at the input points, is 0.0274 kcal/mol, and a smooth fit, accurate to better than 1cm{sup {minus}1}, can be obtained using more than 287 input data points. {copyright} {ital 1997 American Institute of Physics.}« less

Improving cryogenic deuterium–tritium implosion performance on OMEGA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sangster, T. C.; Goncharov, V. N.; Betti, R.

2013-05-15

A flexible direct-drive target platform is used to implode cryogenic deuterium–tritium (DT) capsules on the OMEGA laser [Boehly et al., Opt. Commun. 133, 495 (1997)]. The goal of these experiments is to demonstrate ignition hydrodynamically equivalent performance where the laser drive intensity, the implosion velocity, the fuel adiabat, and the in-flight aspect ratio (IFAR) are the same as those for a 1.5-MJ target [Goncharov et al., Phys. Rev. Lett. 104, 165001 (2010)] designed to ignite on the National Ignition Facility [Hogan et al., Nucl. Fusion 41, 567 (2001)]. The results from a series of 29 cryogenic DT implosions are presented.more » The implosions were designed to span a broad region of design space to study target performance as a function of shell stability (adiabat) and implosion velocity. Ablation-front perturbation growth appears to limit target performance at high implosion velocities. Target outer-surface defects associated with contaminant gases in the DT fuel are identified as the dominant perturbation source at the ablation surface; performance degradation is confirmed by 2D hydrodynamic simulations that include these defects. A trend in the value of the Lawson criterion [Betti et al., Phys. Plasmas 17, 058102 (2010)] for each of the implosions in adiabat–IFAR space suggests the existence of a stability boundary that leads to ablator mixing into the hot spot for the most ignition-equivalent designs.« less

Improving cryogenic deuterium tritium implosion performance on OMEGA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sangster, T. C.; Goncharov, V. N.; Betti, R.

2013-01-01

A flexible direct-drive target platform is used to implode cryogenic deuterium–tritium (DT) capsules on the OMEGA laser [Boehly et al., Opt. Commun. 133, 495 (1997)]. The goal of these experiments is to demonstrate ignition hydrodynamically equivalent performance where the laser drive intensity, the implosion velocity, the fuel adiabat, and the in-flight aspect ratio (IFAR) are the same as those for a 1.5-MJ target [Goncharov et al., Phys. Rev. Lett. 104, 165001 (2010)] designed to ignite on the National Ignition Facility [Hogan et al., Nucl. Fusion 41, 567 (2001)]. The results from a series of 29 cryogenic DT implosions are presented.more » The implosions were designed to span a broad region of design space to study target performance as a function of shell stability (adiabat) and implosion velocity. Ablation-front perturbation growth appears to limit target performance at high implosion velocities. Target outer-surface defects associated with contaminant gases in the DT fuel are identified as the dominant perturbation source at the ablation surface; performance degradation is confirmed by 2D hydrodynamic simulations that include these defects. A trend in the value of the Lawson criterion [Betti et al., Phys. Plasmas 17, 058102 (2010)] for each of the implosions in adiabat–IFAR space suggests the existence of a stability boundary that leads to ablator mixing into the hot spot for the most ignition-equivalent designs.« less

12 CFR 573.7 - Form of opt out notice to consumers; opt out methods.

Code of Federal Regulations, 2013 CFR

2013-01-01

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2014-01-01

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2012-01-01

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2012-01-01

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2014-01-01

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2013-01-01

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2014-01-01

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Applications and results of X-ray spectroscopy in implosion experiments on the National Ignition Facility

NASA Astrophysics Data System (ADS)

Epstein, R.; Regan, S. P.; Hammel, B. A.; Suter, L. J.; Scott, H. A.; Barrios, M. A.; Bradley, D. K.; Callahan, D. A.; Cerjan, C.; Collins, G. W.; Dixit, S. N.; Döppner, T.; Edwards, M. J.; Farley, D. R.; Fournier, K. B.; Glenn, S.; Glenzer, S. H.; Golovkin, I. E.; Hamza, A.; Hicks, D. G.; Izumi, N.; Jones, O. S.; Key, M. H.; Kilkenny, J. D.; Kline, J. L.; Kyrala, G. A.; Landen, O. L.; Ma, T.; MacFarlane, J. J.; Mackinnon, A. J.; Mancini, R. C.; McCrory, R. L.; Meyerhofer, D. D.; Meezan, N. B.; Nikroo, A.; Park, H.-S.; Patel, P. K.; Ralph, J. E.; Remington, B. A.; Sangster, T. C.; Smalyuk, V. A.; Springer, P. T.; Town, R. P. J.; Tucker, J. L.

2017-03-01

Current inertial confinement fusion experiments on the National Ignition Facility (NIF) [G. H. Miller, E. I. Moses, and C. R. Wuest, Opt. Eng. 43, 2841 (2004)] are attempting to demonstrate thermonuclear ignition using x-ray drive by imploding spherical targets containing hydrogen-isotope fuel in the form of a thin cryogenic layer surrounding a central volume of fuel vapor [J. Lindl, Phys. Plasmas 2, 3933 (1995)]. The fuel is contained within a plastic ablator layer with small concentrations of one or more mid-Z elements, e.g., Ge or Cu. The capsule implodes, driven by intense x-ray emission from the inner surface of a hohlraum enclosure irradiated by the NIF laser, and fusion reactions occur in the central hot spot near the time of peak compression. Ignition will occur if the hot spot within the compressed fuel layer attains a high-enough areal density to retain enough of the reaction product energy to reach nuclear reaction temperatures within the inertial hydrodynamic disassembly time of the fuel mass [J. Lindl, Phys. Plasmas 2, 3933 (1995)]. The primary purpose of the ablator dopants is to shield the ablator surface adjacent to the DT ice from heating by the hohlraum x-ray drive [S. W. Haan et al., Phys. Plasmas 18, 051001 (2011)]. Simulations predicted that these dopants would produce characteristic K-shell emission if ablator material mixed into the hot spot [B. A. Hammel et al., High Energy Density Phys. 6, 171 (2010)]. In NIF ignition experiments, emission and absorption features from these dopants appear in x-ray spectra measured with the hot-spot x-ray spectrometer in Supersnout II [S. P. Regan et al., "Hot-Spot X-Ray Spectrometer for the National Ignition Facility," to be submitted to Review of Scientific Instruments]. These include K-shell emission lines from the hot spot (driven primarily by inner-shell collisional ionization and dielectronic recombination) and photoionization edges, fluorescence, and absorption lines caused by the absorption of the hot-spot continuum in the shell. These features provide diagnostics of the central hot spot and the compressed shell, plus a measure of the shell mass that has mixed into the hot spot [S. P. Regan et al., Phys. Plasmas 19, 056307 (2012)] and evidence locating the origin of the mixed shell mass in the imploding ablator [S. P. Regan et al., Phys. Rev. Lett. 111, 045001 (2013)]. Spectra are analyzed and interpreted using detailed atomic models (including radiation-transport effects) to determine the characteristic temperatures, densities, and sizes of the emitting regions. A mix diagnostic based on enhanced continuum x-ray production, relative to neutron yield, provides sensitivity to the undoped shell material mixed into the hot spot [T. Ma et al., Phys. Rev. Lett., 111, 085004 (2013)]. Together, these mix-mass measurements confirm that mix is a serious impediment to ignition. The spectroscopy and atomic physics of shell dopants have become essential in confronting this impediment and will be described.

16 CFR 313.7 - Form of opt out notice to consumers; opt out methods.

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2014-01-01

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2011-01-01

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Code of Federal Regulations, 2014 CFR

2014-04-01

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Robust rotational-velocity-Verlet integration methods.

PubMed

Rozmanov, Dmitri; Kusalik, Peter G

2010-05-01

Two rotational integration algorithms for rigid-body dynamics are proposed in velocity-Verlet formulation. The first method uses quaternion dynamics and was derived from the original rotational leap-frog method by Svanberg [Mol. Phys. 92, 1085 (1997)]; it produces time consistent positions and momenta. The second method is also formulated in terms of quaternions but it is not quaternion specific and can be easily adapted for any other orientational representation. Both the methods are tested extensively and compared to existing rotational integrators. The proposed integrators demonstrated performance at least at the level of previously reported rotational algorithms. The choice of simulation parameters is also discussed.

Robust rotational-velocity-Verlet integration methods

NASA Astrophysics Data System (ADS)

Rozmanov, Dmitri; Kusalik, Peter G.

2010-05-01

Two rotational integration algorithms for rigid-body dynamics are proposed in velocity-Verlet formulation. The first method uses quaternion dynamics and was derived from the original rotational leap-frog method by Svanberg [Mol. Phys. 92, 1085 (1997)]; it produces time consistent positions and momenta. The second method is also formulated in terms of quaternions but it is not quaternion specific and can be easily adapted for any other orientational representation. Both the methods are tested extensively and compared to existing rotational integrators. The proposed integrators demonstrated performance at least at the level of previously reported rotational algorithms. The choice of simulation parameters is also discussed.

Comments on "Theoretical investigation on H abstraction reaction mechanisms and rate constants of sevoflurane with the OH radical" [Chem. Phys. Lett. 692 (2018) 345-352

NASA Astrophysics Data System (ADS)

Mai, Tam V.-T.; Duong, Minh v.; Huynh, Lam K.

2018-03-01

This short communication discusses the role of the newly-found lowest-lying structures of the transition states (∼3.0 kcal/mol lower than those previously reported by Ren et al. (2018), together with the inclusion of the hindered internal rotation correction, in obtaining reliable kinetic data for the hydrogen abstraction from sevoflurane by OH radical. With the new structures and the more rigorous kinetic model, the calculated rate constants agree much better with the experimental data than those suggested by Ren and coworkers.

Frequency Comb Assisted IR Measurements of H_3^+, H_2D^+ and D_2H^+ Transitions

NASA Astrophysics Data System (ADS)

Jusko, Pavol; Asvany, Oskar; Schlemmer, Stephan

2016-06-01

We present recent measurements of the fundamental transitions of H_3^+, H_2D^+ and D_2H^+ in a 4 K 22-pole trap by action spectroscopic techniques. Either Laser Induced Inhibition of Cluster Growth (He attachment at T≈4 K), endothermic reaction of H_3^+ with O_2, or deuterium exchange has been used as measurement scheme. We used a 3 μm optical parametric oscillator coupled to a frequency comb in order to achieve accuracy generally below 1 MHz. Five transitions of H_3^+, eleven of H_2D^+ and ten of D_2H^+ were recorder in our spectral range. We compare our H_3^+ results with two previous frequency comb assisted works. Moreover, accurate determination of the frequency allows us to predict pure rotational transitions for H_2D^+ and D_2H^+ in the THz range. P. Jusko, C. Konietzko, S. Schlemmer, O. Asvany, J. Mol. Spec. 319 (2016) 55 O. Asvany, S. Brünken, L. Kluge, S. Schlemmer, Appl. Phys. B 114 (2014) 203 O. Asvany, J. Krieg, S. Schlemmer, Rev. Sci. Instr. 83 (2012) 093110 J.N. Hodges, A.J. Perry, P.A. Jenkins, B.M. Siller, B.J. McCall, J. Chem. Phys. 139 (2013) 164201 H.-C. Chen, C.-Y. Hsiao, J.-L. Peng, T. Amano, J.-T. Shy, Phys. Rev. Lett. 109 (2012) 263002

DOE Office of Scientific and Technical Information (OSTI.GOV)

Azadi, Sam, E-mail: s.azadi@ucl.ac.uk; Cohen, R. E.

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimalmore » VMC and DMC binding energies of −2.3(4) and −2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is −2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.« less

12 CFR 716.7 - Form of opt out notice to consumers and opt out methods.

Code of Federal Regulations, 2012 CFR

2012-01-01

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17 CFR 248.7 - Form of opt out notice to consumers; opt out methods.

Code of Federal Regulations, 2011 CFR

2011-04-01

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12 CFR 716.7 - Form of opt out notice to consumers and opt out methods.

Code of Federal Regulations, 2013 CFR

2013-01-01

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2012-04-01

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2013-04-01

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Code of Federal Regulations, 2013 CFR

2013-04-01

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Code of Federal Regulations, 2011 CFR

2011-01-01

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Computational study of the thermochemistry of N₂O₅ and the kinetics of the reaction N₂O₅ + H₂O → 2 HNO₃.

PubMed

Alecu, I M; Marshall, Paul

2014-12-04

The multistructural method for torsional anharmonicity (MS-T) is employed to compute anharmonic conformationally averaged partition functions which then serve as the basis for the calculation of thermochemical parameters for N2O5 over the temperature range 0-3000 K, and thermal rate constants for the hydrolysis reaction N2O5 + H2O → 2 HNO3 over the temperature range 180-1800 K. The M06-2X hybrid meta-GGA density functional paired with the MG3S basis set is used to compute the properties of all stationary points and the energies, gradients, and Hessians of nonstationary points along the reaction path, with further energy refinement at stationary points obtained via single-point CCSD(T)-F12a/cc-pVTZ-F12 calculations including corrections for core-valence and scalar relativistic effects. The internal rotations in dinitrogen pentoxide are found to generate three structures (conformations) whose contributions are included in the partition function via the MS-T formalism, leading to a computed value for S°(298.15)(N2O5) of 353.45 J mol(-1) K(-1).This new estimate for S°(298.15)(N2O5) is used to reanalyze the equilibrium constants for the reaction NO3 + NO2 = N2O5 measured by Osthoff et al. [Phys. Chem. Chem. Phys. 2007, 9, 5785-5793] to arrive at ΔfH °(298.15) (N2O5) = 14.31 ± 0.53 kJ mol(-1)via the third law method, which compares well with our computed ab initio value of 13.53 ± 0.56 kJ mol(-1). Finally, multistructural canonical variational-transition-state theory with multidimensional tunneling (MS-CVT/MT) is used to study the kinetics for hydrolysis of N2O5 by a single water molecule, whose rate constant can be summarized by the Arrhenius expression 9.51 × 10(-17) (T/298 K)(3.354) e(-7900K/T) cm3 molecule(-1) s(-1) over the temperature range 180-1800 K.

Rotational Energies in Various Torsional Levels of CH_2DOH

NASA Astrophysics Data System (ADS)

Coudert, L. H.; Hilali, A. El; Margulès, L.; Motiyenko, R. A.; Klee, S.

2012-06-01

Using an approach accounting for the hindered internal rotation of a monodeuterated methyl group, an analysis of the torsional spectrum of the monodeuterated species of methanol CH_2DOH has been carried out recently and led to the assignment of 76 torsional subbands in its microwave, FIR, and IR spectra. Although this approach also allowed us to account for subband centers, the rotational structure of the torsional subbands is not well understood yet. In this paper, we will deal with the rotational energies of CH_2DOH. Analyses of the rotational structure of the available subbands^b have been performed using the polynomial-type expansion introduced in the case of the normal species of methanol. For each subband, FIR or IR transitions and a-type microwave lines, within the lower torsional level, were fitted. The frequencies of the latters were taken from previous investigations or from new measurements carried out from 50 to 950 GHz with the submillimeterwave solid state spectrometer in Lille. Subbands involving lower levels with v_t=0 and K ≥ 3 could be satisfactorily analyzed. For levels characterized by lower K-values, the expansion fails. In the case of the K=1, v_t=1 level, the frequencies of a-type microwave transitions involving the lower member of the K-type doublet cannot be well reproduced. For K=0 levels with v_t=1 and 2, a large number of terms is needed in the expansion. We will try to understand why the rotational energies of these levels cannot be reproduced. The results of the analyses will be compared to those obtained with a global approach based on the rotation-torsion Hamiltonian of the molecule. [2] El Hilali, Coudert, Konov, and Klee, J. Chem. Phys. 135 (2011) 194309. [3] Ioli, Moruzzi, Riminucci, Strumia, Moraes, Winnewisser, and Winnewisser, J. Mol. Spec. 171 (1995) 130. [4] Quade and Suenram, J. Chem. Phys. 73 (1980) 1127; and Su and Quade, J. Mol. Spec. 134 (1989) 290. [5] Lauvergnat, Coudert, Klee, and Smirnov, J. Mol. Spec. 256 (2009) 204.

17 CFR 160.7 - Form of opt out notice to consumers; opt out methods.

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2011-04-01

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12 CFR 717.23 - Contents of opt-out notice; consolidated and equivalent notices.

Code of Federal Regulations, 2010 CFR

2010-01-01

... right to opt out. (ii) The opt-out notice must explain how an opt-out direction by a joint consumer will... rights to opt out in a single response. (iii) It is impermissible to require all joint consumers to opt... accurately discloses the consumer's opt-out rights. (4) Model notices. Model notices are provided in appendix...

12 CFR 571.23 - Contents of opt-out notice; consolidated and equivalent notices.

Code of Federal Regulations, 2010 CFR

2010-01-01

... right to opt out. (ii) The opt-out notice must explain how an opt-out direction by a joint consumer will... rights to opt out in a single response. (iii) It is impermissible to require all joint consumers to opt... accurately discloses the consumer's opt-out rights. (4) Model notices. Model notices are provided in appendix...

Spontaneous emission in dielectric nanoparticles

NASA Astrophysics Data System (ADS)

Pukhov, K. K.; Basiev, T. T.; Orlovskii, Yu. V.

2008-09-01

An analytical expression is obtained for the radiative-decay rate of an excited optical center in an ellipsoidal dielectric nanoparticle (with sizes much less than the wavelength) surrounded by a dielectric medium. It is found that the ratio of the decay rate A nano of an excited optical center in the nanoparticle to the decay rate A bulk of an excited optical center in the bulk sample is independent of the local-field correction and, therefore, of the adopted local-field model. Moreover, the expression implies that the ratio A nano/ A bulk for oblate and prolate ellipsoids depends strongly on the orientation of the dipole moment of the transition with respect to the ellipsoid axes. In the case of spherical nanoparticles, a formula relating the decay rate A nano and the dielectric parameters of the nanocomposite and the volumetric content c of these particles in the nanocomposite is derived. This formula reduces to a known expression for spherical nanoparticles in the limit c ≪ 1, while the ratio A nano/ A bulk approaches unity as c tends to unity. The analysis shows that the approach used in a number of papers {H. P. Christensen, D. R. Gabbe, and H. P. Jenssen, Phys. Rev. B 25, 1467 (1982); R. S. Meltzer, S. P. Feofilov, B. Tissue, and H. B. Yuan, Phys. Rev. B 60, R14012 (1999); R. I. Zakharchenya, A. A. Kaplyanskii, A. B. Kulinkin, et al., Fiz. Tverd. Tela 45, 2104 (2003) [Phys. Solid State 45, 2209 (2003)]; G. Manoj Kumar, D. Narayana Rao, and G. S. Agarwal, Phys. Rev. Lett. 91, 203903 (2003); Chang-Kui Duan, Michael F. Reid, and Zhongqing Wang, Phys. Lett. A 343, 474 (2005); K. Dolgaleva, R. W. Boyd, and P. W. Milonni, J. Opt. Soc. Am. B 24, 516 (2007)}, for which the formula for A nano is derived merely by substituting the bulk refractive index by the effective refractive index of the nanocomposite must be revised, because the resulting ratio A nano/ A bulk turns out to depend on the local-field model. The formulas for the emission and absorption cross sections σnano for nanoparticles are derived. It is shown that the ratios σnano/σbulk and A nano/ A bulk are not equal in general, which can be used to improve the lasing parameters. The experimentally determined and theoretically evaluated decay times of metastable states of dopant rare-earth ions in crystalline YAG and Y2O3 nanoparticles are compared with the corresponding values for bulk crystals of the same structure.

Theoretical Study of Group 14 M^{+}(^{2}P_{J})-RG Complexes (M^{+} = C^{+}, Si^{+}; RG = he - Ar)

NASA Astrophysics Data System (ADS)

Tuttle, William Duncan; Thorington, Rebecca L.; Wright, Timothy G.; Viehland, Larry A.

2017-06-01

The light group 14 cations are found in a wide variety of environments, with, for example, C^{+} ions thought to play a key role in the chemistry of the interstellar medium, while Si^{+} ions are an important component of the upper atmosphere of the Earth due to their presence in meteoroids. We calculate accurate interatomic potentials for a singly charged carbon cation and a singly charged silicon cation interacting with the rare gas atoms helium, neon and argon. The RCCSD(T) method is employed, with basis sets of quadruple-ζ and quintuple-ζ quality, and the energies counterpoise corrected and extrapolated to the basis set limit at each point. In all cases, we consider the lowest electronic states of the M^{+} atom, (^{2}P_{J}), interacting with the ground electronic state of the RG atom, (^{1}S_{0}), and compute potentials corresponding to the molecular terms, ^{2}Π and ^{2}Σ^{+}, as well as the spin-orbit levels which arise: ^{2}Π_{3/2}, ^{2}Π_{1/2} and ^{2}Σ_{1/2}^{+}. The potentials are employed to calculated spectroscopic constants and ion transport properties. S. Petrie and D. K. Bohme, Mass Spec. Rev., 26, 258 (2007). J. M. C. Plane, J. C. Gómez-Martin, W. Feng, and D. Janches, J. Geophys. Res. Atmos. 121, 3718 (2016). W. D. Tuttle, R. L. Thorington, L. A. Viehland and T. G. Wright, Mol. Phys. 113, 3767 (2015). W. D. Tuttle, R. L. Thorington, L. A. Viehland and T. G. Wright (in preparation). W. D. Tuttle, R. L. Thorington, L. A. Viehland and T. G. Wright, Mol. Phys. 115, 437 (2017).

Opt-out screening strategy for HIV infection among patients attending emergency departments: systematic review and meta-analysis.

PubMed

Henriquez-Camacho, C; Villafuerte-Gutierrez, P; Pérez-Molina, J A; Losa, J; Gotuzzo, E; Cheyne, N

2017-07-01

International health agencies have promoted nontargeted universal (opt-out) HIV screening tests in different settings, including emergency departments (EDs). We performed a systematic review and meta-analysis to assess the testing uptake of strategies (opt-in targeted, opt-in nontargeted and opt-out) to detect new cases of HIV infection in EDs. We searched the Pubmed and Embase databases, from 1984 to April 2015, for opt-in and opt-out HIV diagnostic strategies used in EDs. Randomized controlled or quasi experimental studies were included. We assessed the percentage of positive individuals tested for HIV infection in each programme (opt-in and opt-out strategies). The mean percentage was estimated by combining studies in a random-effect meta-analysis. The percentages of individuals tested in the programmes were compared in a random-effect meta-regression model. Data were analysed using stata version 12. Quality assessments were performed using the Newcastle-Ottawa Scale. Of the 90 papers identified, 28 were eligible for inclusion. Eight trials used opt-out, 18 trials used opt-in, and two trials used both to detect new cases of HIV infection. The test was accepted and taken by 75 155 of 172 237 patients (44%) in the opt-out strategy, and 73 581 of 382 992 patients (19%) in the opt-in strategy. The prevalence of HIV infection detected by the opt-out strategy was 0.40% (373 cases), that detected by the opt-in nontargeted strategy was 0.52% (419 cases), and that detected by the opt-in targeted strategy was 1.06% (52 cases). In this meta-analysis, the testing uptake of the opt-out strategy was not different from that of the opt-in strategy to detect new cases of HIV infection in EDs. © 2016 British HIV Association.

17 CFR 160.7 - Form of opt out notice to consumers; opt out methods.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 17 Commodity and Securities Exchanges 2 2014-04-01 2014-04-01 false Form of opt out notice to... Privacy and Opt Out Notices § 160.7 Form of opt out notice to consumers; opt out methods. (a)(1) Form of...-off boxes in a prominent position on the relevant forms with the opt out notice; (B) Include a reply...

Normal Mode Analysis on the Relaxation of AN Excited Nitromethane Molecule in Argon Bath

NASA Astrophysics Data System (ADS)

Rivera-Rivera, Luis A.; Wagner, Albert F.

2017-06-01

In our previous work [Rivera-Rivera et al. J. Chem. Phys. 142, 014303 (2015).] classical molecular dynamics simulations followed, in an Ar bath, the relaxation of nitromethane (CH_3NO_2) instantaneously excited by statistically distributing 50 kcal/mol among all its internal degrees of freedom. The 300 K Ar bath was at pressures of 10 to 400 atm. Both rotational and vibrational energies exhibited multi-exponential decay. This study explores mode-specific mechanisms at work in the decay process. With the separation of rotation and vibration developed by Rhee and Kim [J. Chem. Phys. 107, 1394 (1997).], one can show that the vibrational kinetic energy decomposes only into vibrational normal modes while the rotational and Coriolis energies decompose into both vibrational and rotational normal modes. Then the saved CH_3NO_2 positions and momenta can be converted into mode-specific energies whose decay over 1000 ps can be monitored. The results identify vibrational and rotational modes that promote/resist energy lost and drive multi-exponential behavior. In addition to mode-specificity, the results show disruption of IVR with increasing pressure.

Sub-Doppler Rovibrational Spectroscopy of the H_3^+ Cation and Isotopologues

NASA Astrophysics Data System (ADS)

Markus, Charles R.; McCollum, Jefferson E.; Dieter, Thomas S.; Kocheril, Philip A.; McCall, Benjamin J.

2017-06-01

Molecular ions play a central role in the chemistry of the interstellar medium (ISM) and act as benchmarks for state of the art ab initio theory. The molecular ion H_3^+ initiates a chain of ion-neutral reactions which drives chemistry in the ISM, and observing it either directly or indirectly through its isotopologues is valuable for understanding interstellar chemistry. Improving the accuracy of laboratory measurements will assist future astronomical observations. H_3^+ is also one of a few systems whose rovibrational transitions can be predicted to spectroscopic accuracy (<1 cm^{-1}), and with careful treatment of adiabatic, nonadiabatic, and quantum electrodynamic corrections to the potential energy surface, predictions of low lying rovibrational states can rival the uncertainty of experimental measurements New experimental data will be needed to benchmark future treatment of these corrections. Previously we have reported 26 transitions within the fundamental band of H_3^+ with MHz-level uncertainties. With recent improvements to our overall sensitivity, we have expanded this survey to include additional transitions within the fundamental band and the first hot band. These new data will ultimately be used to predict ground state rovibrational energy levels through combination differences which will act as benchmarks for ab initio theory and predict forbidden rotational transitions of H_3^+. We will also discuss progress in measuring rovibrational transitions of the isotopologues H_2D^+ and D_2H^+, which will be used to assist in future THz astronomical observations. New experimental data will be needed to benchmark future treatment of these corrections. J. N. Hodges, A. J. Perry, P. A. Jenkins II, B. M. Siller, and B. J. McCall, J. Chem. Phys. (2013), 139, 164201. A. J. Perry, J. N. Hodges, C. R. Markus, G. S. Kocheril, and B. J. McCall, J. Mol. Spectrosc. (2015), 317, 71-73. A. J. Perry, C. R. Markus, J. N. Hodges, G. S. Kocheril, and B. J. McCall, 71st International Symposium on Molecular Spectroscopy (2016), MH03. C. R. Markus, A. J. Perry, J. N. Hodges, and B. J. McCall, Opt. Express (2017), 25, 3709-3721.

Anomalous yield reduction in direct-drive DT implosions due to 3He addition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herrmann, Hans W; Langenbrunner, James R; Mack, Joseph M

2008-01-01

Glass capsules were imploded in direct drive on the OMEGA laser [T. R. Boehly et aI., Opt. Commun. 133, 495, 1997] to look for anomalous degradation in deuterium/tritium (DT) yield (i.e., beyond what is predicted) and changes in reaction history with {sup 3}He addition. Such anomalies have previously been reported for D/{sup 3}He plasmas, but had not yet been investigated for DT/{sup 3}He. Anomalies such as these provide fertile ground for furthering our physics understanding of ICF implosions and capsule performance. A relatively short laser pulse (600 ps) was used to provide some degree of temporal separation between shock andmore » compression yield components for analysis. Anomalous degradation in the compression component of yield was observed, consistent with the 'factor of two' degradation previously reported by MIT at a 50% {sup 3}He atom fraction in D{sub 2} using plastic capsules [Rygg et aI., Phys. Plasmas 13, 052702 (2006)]. However, clean calculations (i.e., no fuel-shell mixing) predict the shock component of yield quite well, contrary to the result reported by MIT, but consistent with LANL results in D{sub 2}/{sup 3}He [Wilson, et aI., lml Phys: Conf Series 112, 022015 (2008)]. X-ray imaging suggests less-than-predicted compression ofcapsules containing {sup 3}He. Leading candidate explanations are poorly understood Equation-of-State (EOS) for gas mixtures, and unanticipated particle pressure variation with increasing {sup 3}He addition.« less

Indirect drive ablative Rayleigh-Taylor experiments with rugby hohlraums on OMEGA

NASA Astrophysics Data System (ADS)

Casner, A.; Galmiche, D.; Huser, G.; Jadaud, J.-P.; Liberatore, S.; Vandenboomgaerde, M.

2009-09-01

Results of ablative Rayleigh-Taylor instability growth experiments performed in indirect drive on the OMEGA laser facility [T. R. Boehly, D. L. Brown, S. Craxton et al., Opt. Commun. 133, 495 (1997)] are reported. These experiments aim at benchmarking hydrocodes simulations and ablator instabilities growth in conditions relevant to ignition in the framework of the Laser MégaJoule [C. Cavailler, Plasma Phys. Controlled Fusion 47, 389 (2005)]. The modulated samples under study were made of germanium-doped plastic (CHGe), which is the nominal ablator for future ignition experiments. The incident x-ray drive was provided using rugby-shaped hohlraums [M. Vandenboomgaerde, J. Bastian, A. Casner et al., Phys. Rev. Lett. 99, 065004 (2007)] and was characterized by means of absolute time-resolved soft x-ray power measurements through a dedicated diagnostic hole, shock breakout data and one-dimensional and two-dimensional (2D) side-on radiographies. All these independent x-ray drive diagnostics lead to an actual on-foil flux that is about 50% smaller than laser-entrance-hole measurements. The experimentally inferred flux is used to simulate experimental optical depths obtained from face-on radiographies for an extensive set of initial conditions: front-side single-mode (wavelength λ =35, 50, and 70 μm) and two-mode perturbations (wavelength λ =35 and 70 μm, in phase or in opposite phase). Three-dimensional pattern growth is also compared with the 2D case. Finally the case of the feedthrough mechanism is addressed with rear-side modulated foils.

Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water

NASA Astrophysics Data System (ADS)

Reif, Maria M.; Hünenberger, Philippe H.

2011-04-01

The raw single-ion solvation free energies computed from atomistic (explicit-solvent) simulations are extremely sensitive to the boundary conditions and treatment of electrostatic interactions used during these simulations. However, as shown recently [M. A. Kastenholz and P. H. Hünenberger, J. Chem. Phys. 124, 224501 (2006), 10.1529/biophysj.106.083667; M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144103 (2010)], the application of appropriate correction terms permits to obtain methodology-independent results. The corrected values are then exclusively characteristic of the underlying molecular model including in particular the ion-solvent van der Waals interaction parameters, determining the effective ion size and the magnitude of its dispersion interactions. In the present study, the comparison of calculated (corrected) hydration free energies with experimental data (along with the consideration of ionic polarizabilities) is used to calibrate new sets of ion-solvent van der Waals (Lennard-Jones) interaction parameters for the alkali (Li+, Na+, K+, Rb+, Cs+) and halide (F-, Cl-, Br-, I-) ions along with either the SPC or the SPC/E water models. The experimental dataset is defined by conventional single-ion hydration free energies [Tissandier et al., J. Phys. Chem. A 102, 7787 (1998), 10.1021/jp982638r; Fawcett, J. Phys. Chem. B 103, 11181] along with three plausible choices for the (experimentally elusive) value of the absolute (intrinsic) hydration free energy of the proton, namely, Δ G_hyd^{ominus }[H+] = -1100, -1075 or -1050 kJ mol-1, resulting in three sets L, M, and H for the SPC water model and three sets LE, ME, and HE for the SPC/E water model (alternative sets can easily be interpolated to intermediate Δ G_hyd^{ominus }[H+] values). The residual sensitivity of the calculated (corrected) hydration free energies on the volume-pressure boundary conditions and on the effective ionic radius entering into the calculation of the correction terms is also evaluated and found to be very limited. Ultimately, it is expected that comparison with other experimental ionic properties (e.g., derivative single-ion solvation properties, as well as data concerning ionic crystals, melts, solutions at finite concentrations, or nonaqueous solutions) will permit to validate one specific set and thus, the associated Δ G_hyd^{ominus }[H+] value (atomistic consistency assumption). Preliminary results (first-peak positions in the ion-water radial distribution functions, partial molar volumes of ionic salts in water, and structural properties of ionic crystals) support a value of Δ G_hyd^{ominus }[H+] close to -1100 kJ.mol-1.

Generalized elimination of the global translation from explicitly correlated Gaussian functions

NASA Astrophysics Data System (ADS)

Muolo, Andrea; Mátyus, Edit; Reiher, Markus

2018-02-01

This paper presents the multi-channel generalization of the center-of-mass kinetic energy elimination approach [B. Simmen et al., Mol. Phys. 111, 2086 (2013)] when the Schrödinger equation is solved variationally with explicitly correlated Gaussian functions. The approach has immediate relevance in many-particle systems which are handled without the Born-Oppenheimer approximation and can be employed also for Dirac-type Hamiltonians. The practical realization and numerical properties of solving the Schrödinger equation in laboratory-frame Cartesian coordinates are demonstrated for the ground rovibronic state of the H2+={p+,p+,e- } ion and the H2 = {p+, p+, e-, e-} molecule.

Generalized elimination of the global translation from explicitly correlated Gaussian functions.

PubMed

Muolo, Andrea; Mátyus, Edit; Reiher, Markus

2018-02-28

This paper presents the multi-channel generalization of the center-of-mass kinetic energy elimination approach [B. Simmen et al., Mol. Phys. 111, 2086 (2013)] when the Schrödinger equation is solved variationally with explicitly correlated Gaussian functions. The approach has immediate relevance in many-particle systems which are handled without the Born-Oppenheimer approximation and can be employed also for Dirac-type Hamiltonians. The practical realization and numerical properties of solving the Schrödinger equation in laboratory-frame Cartesian coordinates are demonstrated for the ground rovibronic state of the H 2 + ={p + ,p + ,e - } ion and the H 2 = {p + , p + , e - , e - } molecule.

The Cl + O3 reaction: a detailed QCT simulation of molecular beam experiments.

PubMed

Menéndez, M; Castillo, J F; Martínez-Haya, B; Aoiz, F J

2015-10-14

We have studied in detail the dynamics of the Cl + O3 reaction in the 1-56 kcal mol(-1) collision energy range using quasi-classical trajectory (QCT) calculations on a recent potential energy surface (PES) [J. F. Castillo et al., Phys. Chem. Chem. Phys., 2011, 13, 8537]. The main goal of this work has been to assess the accuracy of the PES and the reliability of the QCT method by comparison with the existing crossed molecular beam results [J. Zhang and Y. T. Lee J. Phys. Chem. A, 1997, 101, 6485]. For this purpose, we have developed a methodology that allows us to determine the experimental observables in crossed molecular beam experiments (integral and differential cross sections, recoil velocity distributions, scattering angle-recoil velocity polar maps, etc.) as continuous functions of the collision energy. Using these distributions, raw experimental data in the laboratory frame (angular distributions and time-of-flight spectra) have been simulated from first principles with the sole information on the instrumental parameters and taking into account the energy spread. A general good agreement with the experimental data has been found, thereby demonstrating the adequacy of the QCT method and the quality of the PES to describe the dynamics of this reaction at the level of resolution of the existing crossed beam experiments. Some features which are apparent in the differential cross sections have also been analysed in terms of the dynamics of the reaction and its evolution with the collision energy.

Fitting the High-Resolution Spectroscopic Data for Ncncs

NASA Astrophysics Data System (ADS)

Kisiel, Zbigniew; Winnewisser, Brenda P.; Winnewisser, Manfred; De Lucia, Frank C.; Tokaryk, Dennis; Ross, Stephen Cary; Billinghurst, Brant E.

2014-06-01

NCNCS is a quasi-linear molecule that displays plentiful spectroscopic signatures of transition from the asymmetric top to the linear rotor regime. The transition takes place on successive excitation of the ν_7 bending mode at ca 80 cm-1. The unusual spectroscopic manifestations on crossing the barrier to linearity are explained by quantum monodromy and described quantitatively by the generalised semi-rigid bender Hamiltonian. Nevertheless, analysis to experimental accuracy of the extensive mm-wave spectrum of NCNCS recorded with the FASSST technique has only so far been achieved with the use of separate J(J+1) expansions for each (v_7, K_a) transition sequence.^c In addition, several selective perturbations identified between transition sequences in different vibrational levels^c are still unfitted. Presently we seek effective approximations to the vibration-rotation Hamiltonian that would allow combining multiple sequences into a fit, would allow a perturbation analysis, and could use mm-wave data together with high-resolution infrared measurements of NCNCS made at the Canadian Light Source. The understanding of effective fits to low-K_a subsets of rotational transitions in the FASSST spectrum has already allowed confident assignment of the 34S and both 13C isotopic species of NCNCS in natural abundance, as will be described. B.P.Winnewisser, et al., Phys. Rev. Lett. 95 243002 (2005). M.Winnewisser, et al., J. Mol. Struct. 798, 1 (2006). B.P.Winnewisser, et al., Phys. Chem. Chem. Phys. 12, 8158 (2010).

Real-Time PCR Diagnostics for Detecting and Identifying Potential Bioweapons

DTIC Science & Technology

2003-11-18

pestis Bacillus cereus Salmonella enteritidis Yersinia pestis Bacillus thurigiensis Serratia odorifera Yersinia pestis Bacillus coagulans Shigella...10fg NTC 100pg-opt 10pg-opt 1pg-opt 100fg-opt 10fg-opt NTC-opt USAMRIID Specificity Organism Organism Organism Acineobacter baumanni Bacillus subtilis...var niger Staphylococcus saprophyticus Bacillus anthracis BA0068 Bacillus bronchiseptica Staphylococcus epidermidis Bacillus anthracis Clostridium

Parity-time symmetry optics for modal selection in transverse and longitudinal waves (Conference Presentation)

NASA Astrophysics Data System (ADS)

Benisty, Henri; Lupu, Anatole

2017-05-01

The evolving field of optics for information and communication is currently seeking directions to expand the data rates in all concerned devices, fiber-based or on chips. We describe here two possibilities where the new concept of PT-symmetry in optics [1,2] can be exploited to help high data rate operation, considering either transverse or longitudinal aspects of modal selection, and assuming that data are carried using precise modes. The first aspect is transverse multimode transport. In this case, a fiber or a waveguide carries a few modes, say 4 to 16, and at nodes, they have to undergo a demux/mux operation to add or drop a subset of them, as much as possible without affecting the others. We shall consider to this end the operation as described in ref. [3] : if a PT-symmetric "potential", which essentially consists of a transverse gain-loss profile with antisymmetry, is applied to a waveguide, it has a very different impact on the different modes and mode families in the waveguide. One can in particular find situations where only two modes of the passive waveguide to be analyzed may enter into a gain regime, and not the other ones. From this scheme and others [4], we will discuss what is the road left towards an actual device, either in dielectrics or in case plasmonics is envisioned [5], i.e. with rather constant losses, but the possible advantage of miniaturization. The second aspect is longitudinal mode selection. The special transport properties of PT-symmetric Bragg gratings are now well established. In order to be used within a data management system, attention has to be paid to the rejection rate of Bragg gratings, and to the flatness of their response in the targeted window. To this end, a slow modulation of both real and imaginary parts of the periodic pattern of the basically PT-symmetric waveguide can help, in the general spirit of "apodization", but now with more parameters. We will detail some aspects of the designs introduced in [6] , notably their ease of implementation in established optoelectronic fabrication platforms. To conclude these considerations, the perspectives offered by the combination of transverse multimode systems and PT-symmetric type of periodicity will be discussed. [1] C. M. Bender and S. Boettcher, "Real spectra in non-Hermitian Hamiltonians having PT-symmetry," Phys. Rev. Lett. 80, 5243 (1998). [2] J. Čtyroký, V. Kuzmiak, and S. Eyderman, "Waveguide structures with antisymmetric gain/loss profile," Opt. Express 18, 21585-21593 (2010). [3] H. Benisty, A. Lupu, A. Degiron, "Transverse periodic PT symmetry for modal demultiplexing in optical waveguides," Phys. Rev. A 91, 053825 (2015). [4] N. Rivolta, B. Maes, "Symmetry recovery for coupled photonic modes with transversal PT symmetry", Opt. Letters, 40, 16, 3922-3925, (2015) [5] A. Lupu, H. Benisty, A. Degiron, "Switching using PT symmetry in plasmonic systems: positive role of the losses," Opt. Express 21, 21651-21668 (2013). [6] A. Lupu, H. Benisty, A. Lavrinenko, "Tailoring spectral properties of binary PT-symmetric gratings by using duty cycle methods," JSTQE 22, 35-41 (2016).

Symmetry of extremely floppy molecules: Molecular states beyond rotation-vibration separation

NASA Astrophysics Data System (ADS)

Schmiedt, Hanno; Schlemmer, Stephan; Jensen, Per

2015-10-01

Traditionally, molecules are theoretically described as near-static structures rotating in space. Vibrational motion causing small structural deformations induces a perturbative treatment of the rotation-vibration interaction, which fails in highly fluxional molecules, where all vibrational motions have amplitudes comparable in size to the linear dimensions of the molecule. An example is protonated methane (CH 5+ ) [P. Kumar and D. Marx, Phys. Chem. Chem. Phys. 8, 573 (2006); Z. Jin et al., J. Phys. Chem. A 110, 1569 (2006); and A. S. Petit et al., J. Phys. Chem. A 118, 7206 (2014)]. For these molecules, customary theory fails to simulate reliably even the low-energy spectrum [T. Oka, Science 347, 1313-1314 (2015) and O. Asvany et al., Science 347, 1346-1349 (2015)]. Within the traditional view of rotation and vibration being near-separable, rotational and vibrational wavefunctions can be symmetry classified separately in the molecular symmetry (MS) group [P. Bunker and P. Jensen, Molecular Symmetry and Spectroscopy, NRC Monograph Publishing Program (NRC Research Press, 2006)]. In this article, we discuss a fundamental group theoretical approach to the problem of determining the symmetries of molecular rotation-vibration states. We will show that all MS groups discussed so far are isomorphic to subgroups of the special orthogonal group in three dimensions SO(3). This leads to a group theoretical foundation of the technique of equivalent rotations [H. Longuet-Higgins, Mol. Phys. 6, 445 (1963)]. The group G240 (the MS group of protonated methane) represents, to the best of our knowledge, the first example of a MS group which is not isomorphic to a subgroup of SO(3) (nor of O(3) or of SU(2)). Because of this, a separate symmetry classification of vibrational and rotational wavefunctions becomes impossible in this MS group, consistent with the fact that a decoupling of vibrational and rotational motion is impossible. We discuss here the consequences of this. In conclusion, we show that the prototypical, extremely floppy molecule CH 5+ represents a new class of molecules, where customary group theoretical methods for determining selection rules and spectral assignments fail so that new methods have to be developed.

Millimeter Wave Spectroscopy and Equilibrium Structure Determination of Pyrimidine (m-C_4H_4N_2)

NASA Astrophysics Data System (ADS)

Heim, Zachary N.; Amberger, Brent K.; Esselman, Brian J.; Woods, R. Claude; McMahon, Robert J.

2015-06-01

Pyrimidine, the meta substituted dinitrogen analog of benzene, has been studied in the mm-wave region from 260 - 360 GHz, expanding on previous studies up to 337 GHz. The spectra of all four of the singly-substituted 13C and 15N isotopologues were observed in natural abundance. Samples of deuterium enriched pyrimidine were synthesized, giving access to several deuterium-substituted isotopologues. The experimental rotational constants have been corrected for vibration-rotation coupling and electron mass. The vibration-rotation corrections were calculated with an anharmonic frequency calculation at the CCSD[T]/ANO1 level using CFOUR. An equilibrium structure determination has been performed using the corrected rotational constants with the xrefit module of CFOUR. Several vibrational satellites of pyrimidine have also been studied. Their rotational constants have been compared to those obtained computationally. Z. Kisiel, L. Pszczolkowski, I. R. Medvedev, M. Winnewisser, F. C. De Lucia, E. Herbst, J. Mol. Spectrosc. 233, 231-243 (2005). G. L. Blackman, R. D. Brown, F. R. Burden, J. Mol. Spectrosc. 35, 444-454 (1970). W. Caminati, D. Damiani, Chem. Phys. Lett. 179, 460-462 (1991).

Determination of goslarite-bianchite equilibria by the humidity-buffer technique at 0.1 MPa

USGS Publications Warehouse

Chou, I.-Ming; Seal, R.R.

2005-01-01

Goslarite-bianchite equilibria were determined along four humidity-buffer curves at 0.1 MPa and between 27 and 36 ??C. Results, based on tight reversals along each humidity buffer, can be represented by ln K (??0.005)=19.643-7015.38/T, where K is the equilibrium constant and T is temperature in K. Our data are in excellent agreement with several previous vapor-pressure measurements and are consistent with the solubility data reported in the literature. Thermodynamic analysis of these data yields 9.634 (??0.056) kJ mol-1 for the standard Gibbs free energy of reaction, which is in good agreement with the value of 9.658 kJ mol-1 calculated from the thermodynamic data compiled and evaluated by Wagman et al. [Wagman, D.D., Evans, W.H., Parker, V.B., Schumm, R.H., Halow. I., Bailey, S.M., Churney, K.L., Nuttal, R.L., 1982. The NBS tables of chemical thermodynamic properties. Selected values for inorganic and C1 and C2 organic substances in SI units. J. Phys. Chem. Ref. Data 11, Suppl. 2].

Chemical accuracy from quantum Monte Carlo for the benzene dimer.

PubMed

Azadi, Sam; Cohen, R E

2015-09-14

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is -2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.

Far-Infrared Spectroscopy of Syn-Vinyl Alcohol

NASA Astrophysics Data System (ADS)

Raston, Paul; Bunn, Hayley

2016-06-01

Vinyl alcohol has been extensively studied in both the microwave and mid-IR spectral regions, where 9 out of 15 vibrational modes have been identified. Here we present the first far-IR spectrum of vinyl alcohol, collected below 700 wn at the Australian Synchrotron. The high resolution (0.001 wn) spectrum reveals the νb{11} and νb{15} fundamentals of syn-vinyl alcohol at 489 wn and 407 wn, in addition to two hot bands of the νb{15} mode at 369 wn and 323 wn. High J transitions in the R-branch of the νb{15} band were found to be perturbed by an a-axis Coriolis interaction with the nearby νb{11} state. The νb{15} torsional mode of syn-vinyl alcohol was fit using a Watson's A-reduced Hamiltonian to yield rotational, centrifugal distortion, and Coriolis coupling parameters. S. Saito, Chem. Phys. Lett. 42, 3 (1976) M. Rodler et al., J. Am. Chem. Soc. 106, 4029 (1948) Y. Koga et al., J. Mol. Spec. 145, 315 (1991) D-L. Joo et al., J. Mol. Spec. 197, 68 (1999)

A polar-drive-ignition design for the National Ignition Facility

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins, T. J. B.; Marozas, J. A.; Anderson, K. S.

2012-05-15

Polar drive [Skupsky et al., Phys. Plasmas 11, 2763 (2004)] will enable direct-drive experiments to be conducted on the National Ignition Facility (NIF) [Miller et al., Opt. Eng. 43, 2841 (2004)], while the facility is configured for x-ray drive. A polar-drive ignition design for the NIF has been developed that achieves a gain of 32 in two-dimensional (2-D) simulations, which include single- and multiple-beam nonuniformities and ice and outer-surface roughness. This design requires both single-beam UV polarization smoothing and one-dimensional (1-D) multi-frequency modulator (MFM) single-beam smoothing to achieve the required laser uniformity. The multi-FM smoothing is employed only during themore » low-intensity portion of the laser pulse, allowing for the use of sufficient smoothing-by-spectral-dispersion bandwidth while maintaining safe laser operations during the high-intensity part of the pulse. This target is robust to all expected sources of perturbations.« less

Evaluation of van der Waals density functionals for layered materials

NASA Astrophysics Data System (ADS)

Tawfik, Sherif Abdulkader; Gould, Tim; Stampfl, Catherine; Ford, Michael J.

2018-03-01

In 2012, Björkman et al. posed the question "Are we van der Waals ready?" [T. Björkman et al., J. Phys.: Condens. Matter 24, 424218 (2012), 10.1088/0953-8984/24/42/424218] about the ability of ab initio modeling to reproduce van der Waals (vdW) dispersion forces in layered materials. The answer at that time was no, however. Here we report on a new generation of vdW dispersion models and show that one, i.e., the fractionally ionic atom theory with many-body dispersions, offers close to quantitative predictions for layered structures. Furthermore, it does so from a qualitatively correct picture of dispersion forces. Other methods, such as D3 and optB88vdW, also work well, albeit with some exceptions. We thus argue that we are nearly vdW ready and that some modern dispersion methods are accurate enough to be used for nanomaterial prediction, albeit with some caution required.

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2011-01-01

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Primary retention following nuclear recoil in β-decay: Proposed synthesis of a metastable rare gas oxide ((38)ArO4) from ((38)ClO4(-)) and the evolution of chemical bonding over the nuclear transmutation reaction path.

PubMed

Timm, Matthew J; Matta, Chérif F

2014-12-01

Argon tetroxide (ArO4) is the last member of the N=50 e(-) isoelectronic and isosteric series of ions: SiO4(4-), PO4(3-), SO4(2-), and ClO4(-). A high level computational study demonstrated that while ArO4 is kinetically stable it has a considerable positive enthalpy of formation (of ~298kcal/mol) (Lindh et al., 1999. J. Phys. Chem. A 103, pp. 8295-8302) confirming earlier predictions by Pyykkö (1990. Phys. Scr. 33, pp. 52-53). ArO4 can be expected to be difficult to synthesize by traditional chemistry due to its metastability and has not yet been synthesized at the time of writing. A computational investigation of the changes in the chemical bonding of chlorate (ClO4(-)) when the central chlorine atom undergoes a nuclear transmutation from the unstable artificial chlorine isotope (38)Cl to the stable rare argon isotope (38)Ar through β-decay, hence potentially leading to the formation of ArO4, is reported. A mathematical model is presented that allows for the prediction of yields following the recoil of a nucleus upon ejecting a β-electron. It is demonstrated that below a critical angle between the ejected β-electron and that of the accompanying antineutrino their respective linear momentums can cancel to such an extent as imparting a recoil to the daughter atom insufficient for breaking the Ar-O bond. As a result, a primary retention yield of ~1% of ArO4 is predicted following the nuclear disintegration. The study is conducted at the quadratic configuration interaction with single and double excitations [QCISD/6-311+G(3df)] level of theory followed by an analysis of the electron density by the quantum theory of atoms in molecules (QTAIM). Crossed potential energy surfaces (PES) were used to construct a PES from the metastable ArO4 ground singlet state to the Ar-O bond dissociation product ArO3+O((3)P) from which the predicted barrier to dissociation is ca. 22kcal/mol and the exothermic reaction energy is ca. 28kcal/mol [(U)MP2/6-311+G(d)]. Copyright © 2014 Elsevier Ltd. All rights reserved.

Quality improvement of laminated board made from oil palm trunk at various outer layer using phenol formaldehyde adhesive

NASA Astrophysics Data System (ADS)

Hartono, R.; Sucipto, T.

2018-02-01

Characteristic of laminated board from oil palm trunk (OPT) is very low in quality. The effort to improved it’s quality done by using the outer layer from high density wood. The purpose of this experiment was to analyzed the effects of the outer layer on physical and mechanical properties of OPT and to obtain optimum treatment to fulfills JAS 234:2003. All of laminated board was made of 3 layers, and for the middle layer was made by densified-OPT. Then for the outer layer was made of sengon and meranti wood. The sample size was 5 cm (width) × 3 cm (thick) × 45 cm (length). The various outer layer of laminated board were A (OPT/densified OPT/OPT); B (Sengon/densified OPT/OPT); C (Sengon/densified OPT/sengon); D (Meranti/densified OPT/OPT) and E (Meranti/densified OPT/meranti). The results showed that the moisture content, density, thickness swelling, delamination, MOR and MOE were 6.10-8.48%; 0.40-0.63 g/cm3; 6.43-13.20%; 0%; 168.79-438.29 kg/cm2 and 30115-100454 kg/cm2, respectively. The moisture content and delamination fulfills JAS 234:2003, while density and thickness swelling did not fulfill standard. Whereas for MOR and MOE value, only type D and E that fulfill standard. There are strongth relationship between density and mechanical properties, such as MOR and MOE value. The optimum treatment in this reseach to made laminated board made from OPT was type D that using the meranti as outer layer.

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Xantheas, Sotiris S.

2015-03-01

We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for De = - 16.1 ± 0.1 kcal/mol and for D0 = - 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of -14.22 ± 0.12 kcal/mol.

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2013-01-01

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2010-01-01

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Accurate Cell Division in Bacteria: How Does a Bacterium Know Where its Middle Is?

NASA Astrophysics Data System (ADS)

Howard, Martin; Rutenberg, Andrew

2004-03-01

I will discuss the physical principles lying behind the acquisition of accurate positional information in bacteria. A good application of these ideas is to the rod-shaped bacterium E. coli which divides precisely at its cellular midplane. This positioning is controlled by the Min system of proteins. These proteins coherently oscillate from end to end of the bacterium. I will present a reaction-diffusion model that describes the diffusion of the Min proteins, and their binding/unbinding from the cell membrane. The system possesses an instability that spontaneously generates the Min oscillations, which control accurate placement of the midcell division site. I will then discuss the role of fluctuations in protein dynamics, and investigate whether fluctuations set optimal protein concentration levels. Finally I will examine cell division in a different bacteria, B. subtilis. where different physical principles are used to regulate accurate cell division. See: Howard, Rutenberg, de Vet: Dynamic compartmentalization of bacteria: accurate division in E. coli. Phys. Rev. Lett. 87 278102 (2001). Howard, Rutenberg: Pattern formation inside bacteria: fluctuations due to the low copy number of proteins. Phys. Rev. Lett. 90 128102 (2003). Howard: A mechanism for polar protein localization in bacteria. J. Mol. Biol. 335 655-663 (2004).

Experimental and Theoretical Studies of the Pure Rotational Spectra of Lead Halides: PbF and PbCl

NASA Astrophysics Data System (ADS)

Norman, Spencer; Dawes, Richard; Grubbs, G. S., II; Cooke, S. A.; Long, B. E.; Dewberry, Chris

2014-06-01

The pure rotational spectrum of lead monochloride, PbCl, has been measured and analyzed using chirped pulse and cavity Fourier transform microwave (CP-FTMW and FTMW) spectrometers equipped with an ablation source. Refined parameters of an effective Hamiltonian including fine and hyperfine interactions similar to those previously reported by Fink et al. [1] were determined. Dynamically-weighted, explicitly-correlated MRCI-F12 calculations [2] were performed for both PbF and the valence isoelectronic PbCl to predict potential energy curves (PEC). Spin-orbit coupling was included in the calculations, which is known to split the X12Π1/2 and X22Π3/2 components of the ground electronic state by roughly 8280 wn in both lead halide systems. Calculated rotational levels were obtained using the PECs and compared with experiment including previously published results for PbF [3]. References: 1- K. Ziebarth, K. D. Setzer, O. Shestakov,1 and E. H. Fink, J. Mol. Spec. 191, 108 (1998). 2- B. J. Barker et al. J. Chem. Phys. 137, 214313 (2012). 3- R. J. Mawhorter et al. Phys. Rev. A 84, 022508 (2011).

VizieR Online Data Catalog: H3O+ and D3O+ rota

NASA Astrophysics Data System (ADS)

Owens, A.; Yurchenko, S. N.; Polyansky, O. L.; Ovsyannikov, R. I.; Thiel, W.; Spirko, V.

2018-01-01

Given the astronomical relevance of H3O+, and a good set of accurately measured experimental data (Uy, White & Oka 1997JMoSp.183..240U; Araki, Ozeki & Saito 1999, Mol. Phys., 97, 177); Tang & Oka 1999JMoSp.196..120T ; Furuya & Saito 2005A&A...441.1039F; Yu et al. 2009ApJS..180..119Y; Yu & Pearson 2014ApJ...786..133Y), we find it worthwhile to carry out a comprehensive study of hydronium, H316O+ (also referred to as H3O+), and its two symmetric top isotopologues, H318O+ and D316O+. To do this we employ a highly accurate variational approach, which was recently applied to ammonia (Owens et al. 2015MNRAS.450.3191O). Like NH3 (Jansen, Bethlem & Ubachs 2014JChPh.140a0901J; Spirko 2014, J. Phys. Chem. Lett., 5, 919; Owens et al. 2015MNRAS.450.3191O), there is a possibility to find transitions with strongly anomalous sensitivities caused by the Δk=+/-3 interactions (see Papousek et al. 1986JMoSt.141..361P), which have not yet been considered. (11 data files).

UV-VIS backscattering measurements on atmospheric particles mixture using polarization lidar coupled with numerical simulations and laboratory experiments

NASA Astrophysics Data System (ADS)

Miffre, Alain; Francis, Mirvatte; Anselmo, Christophe; Rairoux, Patrick

2015-04-01

As underlined by the latest IPCC report [1], tropospheric aerosols are nowadays recognized as one of the main uncertainties affecting the Earth's climate and human health. This issue is not straightforward due to the complexity of these nanoparticles, which present a wide range of sizes, shapes and chemical composition, which vary as a function of altitude, especially in the troposphere, where strong temperature variations are encountered under different water vapour content (from 10 to 100 % relative humidity). During this oral presentation, I will first present the scientific context of this research. Then, the UV-VIS polarimeter instrument and the subsequent calibration procedure [2] will be presented, allowing quantitative evaluation of particles backscattering coefficients in the atmosphere. In this way, up to three-component particles external mixtures can be partitioned into their spherical and non-spherical components, by coupling UV-VIS depolarization lidar measurements with numerical simulations of backscattering properties specific to non-spherical particles, such as desert dust or sea-salt particles [3], by applying the T-matrix numerical code [4]. This combined methodology is new, as opposed to the traditional approach using the lidar and T-matrix methodologies separately. In complement, recent laboratory findings [5] and field applications [6] will be presented, enhancing the sensitivity of the UV-VIS polarimeter. References [1] IPCC report, Intergovernmental Panel on Climate Change, IPCC, (2013). [2] G. David, A. Miffre, B. Thomas, and P. Rairoux: "Sensitive and accurate dual-wavelength UV-VIS polarization detector for optical remote sensing of tropospheric aerosols," Appl. Phys. B 108, 197-216 (2012). [3] G. David, B. Thomas, T. Nousiainen, A. Miffre and P. Rairoux: "Retrieving simulated volcanic, desert dust, and sea-salt particle properties from two / three-component particle mixtures using UV-VIS polarization Lidar and T-matrix," Atmos. Chem Phys. 13, 6757-6776 (2013). [4] M.I. Mishchenko, L.D. Travis and A.A. Lacis: "Scattering, absorption and emission of Light by small particles," 3rd edition, Cambridge University Press UK, (2002). [5] G. David, B. Thomas, E. Coillet, A. Miffre, and P. Rairoux, Polarization-resolved exact light backscattering by an ensemble of particles in air, Opt. Exp., 21, No. 16, 18624-18639, (2013). [6] G. David, B. Thomas, Y. Dupart, B. D'Anna, C. George, A. Miffre and P. Rairoux, UV polarization lidar for remote sensing new particles formation in the atmosphere, Opt. Exp., 22, A1009-A1022, (2014).

Sex, Gender, and Aspirations to Top Management: Who's Opting out? Who's Opting in?

ERIC Educational Resources Information Center

Powell, Gary N.; Butterfield, D. Anthony

2013-01-01

The "opt-out revolution" has become a much-discussed phenomenon over the last decade. According to media reports, highly educated women are increasingly opting out of careers that would place them on the fast track to top management levels. However, little attention has been devoted to whether the opt-out revolution may also apply to highly…

40 CFR 96.283 - Applying for CAIR opt-in permit.

Code of Federal Regulations, 2010 CFR

2010-07-01

... (CONTINUED) NOX BUDGET TRADING PROGRAM AND CAIR NOX AND SO2 TRADING PROGRAMS FOR STATE IMPLEMENTATION PLANS CAIR SO2 Opt-in Units § 96.283 Applying for CAIR opt-in permit. (a) Applying for initial CAIR opt-in permit. The CAIR designated representative of a unit meeting the requirements for a CAIR SO2 opt-in unit...

12 CFR 716.7 - Form of opt out notice to consumers and opt out methods.

Code of Federal Regulations, 2010 CFR

2010-01-01

... your consumers that accurately explains the right to opt out under that section. The notice must state... consumer to a nonaffiliated third party; (ii) That the consumer has the right to opt out of that disclosure; and (iii) A reasonable means by which the consumer may exercise the opt out right. (2) Examples. (i...

Iron deficiency regulated OsOPT7 is essential for iron homeostasis in rice.

PubMed

Bashir, Khurram; Ishimaru, Yasuhiro; Itai, Reiko Nakanishi; Senoura, Takeshi; Takahashi, Michiko; An, Gynheung; Oikawa, Takaya; Ueda, Minoru; Sato, Aiko; Uozumi, Nobuyuki; Nakanishi, Hiromi; Nishizawa, Naoko K

2015-05-01

The molecular mechanism of iron (Fe) uptake and transport in plants are well-characterized; however, many components of Fe homeostasis remain unclear. We cloned iron-deficiency-regulated oligopeptide transporter 7 (OsOPT7) from rice. OsOPT7 localized to the plasma membrane and did not transport Fe(III)-DMA or Fe(II)-NA and GSH in Xenopus laevis oocytes. Furthermore OsOPT7 did not complement the growth of yeast fet3fet4 mutant. OsOPT7 was specifically upregulated in response to Fe-deficiency. Promoter GUS analysis revealed that OsOPT7 expresses in root tips, root vascular tissue and shoots as well as during seed development. Microarray analysis of OsOPT7 knockout 1 (opt7-1) revealed the upregulation of Fe-deficiency-responsive genes in plants grown under Fe-sufficient conditions, despite the high Fe and ferritin concentrations in shoot tissue indicating that Fe may not be available for physiological functions. Plants overexpressing OsOPT7 do not exhibit any phenotype and do not accumulate more Fe compared to wild type plants. These results indicate that OsOPT7 may be involved in Fe transport in rice.

High Precision Spectroscopy of CH_5^+ Using Nice-Ohvms

NASA Astrophysics Data System (ADS)

Hodges, James N.; Perry, Adam J.; McCall, Benjamin J.

2013-06-01

The elusive methonium ion, CH_5^+, is of great interest due to its highly fluxional nature. The only published high-resolution infrared spectrum remains completely unassigned to this date. The primary challenge in understanding the CH_5^+ spectrum is that traditional spectroscopic approaches rely on a molecule having only small (or even large) amplitude motions about a well-defined reference geometry, and this is not the case with CH_5^+. We are in the process of re-scanning Oka's spectrum, in the original Black Widow discharge cell, using the new technique of Noise Immune Cavity Enhanced Optical Heterodyne Velocity Modulation Spectroscopy (NICE-OHVMS). The high precision afforded by optical saturation in conjunction with a frequency comb allows transition line centers to be determined with sub-MHz accuracy and precision -- a substantial improvement over the 90 MHz precision of Oka's work. With a high-precision linelist in hand, we plan to search for four line combination differences to directly determine the spacings between rotational energy levels. Such a search is currently infeasible due to the large number of false positives resulting from the relatively low precision and high spectral density of Oka's spectrum. The resulting combination differences, in conjunction with state-of-the-art theoretical calculations from Tucker Carrington, may provide the first insight into the rotational structure of this unique molecular system. E. T. White, J. Tang, T. Oka, Science (1999) 284, 135--137. B. M. Siller, et al. Opt. Express (2011), 19, 24822--24827. K. N. Crabtree, et al. Chem. Phys. Lett. (2012), 551, 1--6. X. Wang, T. Carrington, J. Chem. Phys., (2008), 129, 234102.

Reduction of time-averaged irradiation speckle nonuniformity in laser-driven plasmas due to target ablation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Epstein, R.

1997-09-01

In inertial confinement fusion (ICF) experiments, irradiation uniformity is improved by passing laser beams through distributed phase plates (DPPs), which produce focused intensity profiles with well-controlled, reproducible envelopes modulated by fine random speckle. [C. B. Burckhardt, Appl. Opt. {bold 9}, 695 (1970); Y. Kato and K. Mima, Appl. Phys. B {bold 29}, 186 (1982); Y. Kato {ital et al.}, Phys. Rev. Lett. {bold 53}, 1057 (1984); Laboratory for Laser Energetics LLE Review 33, NTIS Document No. DOE/DP/40200-65, 1987 (unpublished), p. 1; Laboratory for Laser Energetics LLE Review 63, NTIS Document No. DOE/SF/19460-91, 1995 (unpublished), p. 1.] A uniformly ablating plasmamore » atmosphere acts to reduce the contribution of the speckle to the time-averaged irradiation nonuniformity by causing the intensity distribution to move relative to the absorption layer of the plasma. This occurs most directly as the absorption layer in the plasma moves with the ablation-driven flow, but it is shown that the effect of the accumulating ablated plasma on the phase of the laser light also makes a quantitatively significant contribution. Analytical results are obtained using the paraxial approximation applied to the beam propagation, and a simple statistical model is assumed for the properties of DPPs. The reduction in the time-averaged spatial spectrum of the speckle due to these effects is shown to be quantitatively significant within time intervals characteristic of atmospheric hydrodynamics under typical ICF irradiation intensities. {copyright} {ital 1997 American Institute of Physics.}« less

Theoretical quantification of shock-timing sensitivities for direct-drive inertial confinement fusion implosions on OMEGA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cao, D.; Boehly, T. R.; Gregor, M. C.

Using temporally shaped laser pulses, multiple shocks can be launched in direct-drive inertial confinement fusion implosion experiments to set the shell on a desired isentrope or adiabat. The velocity of the first shock and the times at which subsequent shocks catch up to it are measured through the VISAR diagnostic [T. R. Boehly et al., Phys. Plasmas 18, 092706 (2011)] on OMEGA [T. R. Boehly et al., Opt. Commun. 133, 495 (1997)]. Simulations reproduce these velocity and shock-merger time measurements when using laser pulses designed for setting mid-adiabat (alpha ~ 3) implosions, but agreement degrades for lower-adiabat (alpha ~ 1)more » designs. Several possibilities for this difference are studied: (1) errors in placing the target at the center of irradiation (target offset), (2) variations in energy between the different incident beams (power imbalance), and (3) errors in modeling the laser energy coupled into the capsule. Simulation results indicate that shock timing is most sensitive to details of the density and temperature profiles in the coronal plasma, which influences the laser energy coupled into the target, and only marginally sensitive to target offset and beam power imbalance. A new technique under development to infer coronal profiles using x-ray self-emission imaging [A. K. Davis et al., Bull. Am. Phys. Soc. 61, BAPS.2016.DPP.NO8.7 (2016)] can be applied to the pulse shapes used in shock-timing experiments. This will help identify improved physics models to implement in codes and consequently enhance shock-timing predictive capability for low-adiabat pulses.« less

Accurate Determination of Rotational Energy Levels in the Ground State of ^{12}CH_4

NASA Astrophysics Data System (ADS)

Abe, M.; Iwakuni, K.; Okubo, S.; Sasada, H.

2013-06-01

We have measured absolute frequencies of saturated absorption of 183 allowed and 21 forbidden transitions in the νb{3} band of ^{12}CH_4 using an optical comb-referenced difference-frequency-generation spectrometer from 86.8 to 93.1 THz (from 2890 to 3100 wn). The pump and signal sources are a 1.06-μ m Nd:YAG laser and a 1.5-μ m extended-cavity laser diode. An enhanced-cavity absorption cell increases the optical electric field and enhances the sensitivity. The typical uncertainty is 3 kHz for the allowed transitions and 12 kHz for the forbidden transitions. Twenty combination differences are precisely determined, and the scalar rotational and centrifugal distortion constants of the ground state are thereby yielded as r@ = l@ r@ = l B_{{s}} (157 122 614.2 ± 1.5) kHz, D_{{s}} (3 328.545 ± 0.031) kHz, H_{{s}} (190.90 ± 0.26) Hz, and L_{{s}} (-13.16 ± 0.76) mHz. Here, B_{{s}} is the rotational constant and D_{{s}}, H_{{s}} and L_{{s}} are the scalar quartic, sextic, octic distortion constants. The relative uncertainties are considerably smaller than those obtained from global analysis of Fourier-transform infrared spectroscopy. S. Okubo, H. Nakayama, K. Iwakuni, H. Inaba and H. Sasada, Opt. Express 19, 23878 (2011). M. Abe, K. Iwakuni, S. Okubo, and H. Sasada, J. Opt. Soc. Am. B (to be published). S. Albert, S. Bauerecker, V. Boudon, L. R. Brown, J. -P. Champion, M. Loëte, A. Nikitin, and M. Quack, Chem. Phys. 356, 131 (2009).

Cavity-Enhanced Spectroscopy of Molecular Ions in the Mid-Infrared with Up-Conversion Detection and Brewster-Plate Spoilers

NASA Astrophysics Data System (ADS)

Markus, Charles R.; McCollum, Jefferson E.; Hodges, James Neil; Perry, Adam J.; McCall, Benjamin J.

2017-06-01

Molecular ions are challenging to study with conventional spectroscopic methods. Laboratory discharges produce ions in trace quantities which can be obscured by the abundant neutral molecules present. The technique Noise Immune Cavity Enhanced Optical Heterodyne Velocity Modulation Spectroscopy (NICE-OHVMS) overcomes these challenges by combining the ion-neutral discrimination of velocity modulation spectroscopy with the sensitivity of Noise-Immune Cavity-Enhanced Optical Heterodyne Molecular Spectroscopy (NICE-OHMS), and has been able to determine transition frequencies of molecular ions in the mid-infrared (mid-IR) with sub-MHz uncertainties when calibrated with an optical frequency comb. However, the extent of these studies was limited by the presence of fringes due to parasitic etalons and the speed and noise characteristics of mid-IR detectors. Recently, we have overcome these limitations by implementing up-conversion detection and dithered optics. We performed up-conversion using periodically poled lithium niobate to convert light from the mid-IR to the visible to be within the coverage of sensitive and fast silicon detectors while maintaining our heterodyne and velocity modulation signals. The parasitic etalons were removed by rapidly rotating CaF_2 windows with galvanometers, which is known as a Brewster-plate spoiler, which averaged out the fringes in detection. Together, these improved the sensitivity by more than an order of magnitude and have enabled extended spectroscopic surveys of molecular ions in the mid-IR. J. N. Hodges, A. J. Perry, P. A. Jenkins II, B. M. Siller, and B. J. McCall, J. Chem. Phys. (2013), 139, 164201. C. R. Webster, J. Opt. Soc. Am. B (1985), 2, 1464. C. R. Markus, A. J. Perry, J. N. Hodges, and B. J. McCall, Opt. Express (2017), 25, 3709-3721.

Jet-Cooled Spectroscopy on the Ailes Infrared Beamline of the Synchrotron Radiation Facility Soleil

NASA Astrophysics Data System (ADS)

Georges, Robert

2015-06-01

The Advanced Infrared Line Exploited for Spectroscopy (AILES) extracts the bright far infrared (FIR) synchrotron continuum of the third generation radiation facility SOLEIL. This beamline is equipped with a high resolution (10-3 cm-1) Bruker IFS125 Fourier transform spectrometer which can be operated in the FIR but also in the mid and near infrared by using its internal conventional sources. The jet-AILES consortium (IPR, PhLAM, MONARIS, SOLEIL) has implemented a supersonic-jet apparatus on the beamline to record absorption spectra at very low temperature (5-50 K) and in highly supersaturated gaseous conditions. Heatable slit-nozzles of various lengths and widths are used to set properly the stagnation conditions. A mechanical pumping (roots pumps) was preferred for its ability to evacuate important mass flow rates and therefore to boost the experimental sensitivity of the set-up, the counterpart being a non-negligible consumption of both carrier (argon, helium or nitrogen) and spectroscopic gases. Various molecular systems were investigated up to now using the Jet-AILES apparatus. The very low temperature achieved in the gas expansion was either used to simplify the rotation-vibration structure of monomers, such as SF6, CF4 or naphthalene, or to stabilize the formation of weakly bonded molecular complexes such as the trimer of HF or the dimer of acetic acid. The nucleation of water vapor and the nuclear spin conversion of water were also investigated under free-jet conditions in the mid infrared. High-resolution spectroscopy and analysis of the νb{2} + νb{3} combination band of SF6 in a supersonic jet expansion. V. Boudon, P. Asselin, P. Soulard, M. Goubet, T. R. Huet, R. Georges, O. Pirali, P. Roy, Mol. Phys. 111, 2154-2162 (2013) The far infrared spectrum of naphthalene characterized by high resolution synchrotron FTIR spectroscopy and anharmonic DFT calculations. O. Pirali, M. Goubet, T.R. Huet, R. Georges, P. Soulard, P. Asselin, J. Courbe, P. Roy and M. Vervloet, Phys. Chem. Chem. Phys. 15, 10141-10150 (2013) The cyclic ground state structure of the HF trimer revealed by far-infrared jet-cooled Fourier transform spectroscopy. P. Asselin, P. Soulard, B. Madebène, M. Goubet, T. R. Huet, R. Georges, O. Pirali and P. Roy, Phys. Chem. Chem. Phys. 16(10), 4797-806 (2014) Standard free energy of the equilibrium between the trans-monomer and the cyclic-dimer of acetic acid in the gas phase from infrared spectroscopy. M. Goubet, P. Soulard, O. Pirali, P. Asselin, F. Réal, S. Gruet, T. R. Huet, P. Roy and R. Georges, Phys. Chem. Chem. Phys. DOI: 10.1039/c4cp05684a

The H2O-CH3F Complex: a Combined Microwave and Infrared Spectroscopic Study Supported by Structure Calculations

NASA Astrophysics Data System (ADS)

Gnanasekar, Sharon Priya; Goubet, Manuel; Arunan, Elangannan; Georges, Robert; Soulard, Pascale; Asselin, Pierre; Huet, T. R.; Pirali, Olivier

2015-06-01

The H2O-CH3F complex could have two geometries, one with a hydrogen bond and one with the newly proposed carbon bond. While in general carbon bonds are weaker than hydrogen bonds, this complex appears to have comparable energies for the two structures. Infrared (IR) and microwave (MW) spectroscopic measurements using, respectively, the Jet-AILES apparatus and the FTMW spectrometer at the PhLAM laboratory, have been carried out to determine the structure of this complex. The IR spectrum shows the formation of the CH3F- H2O hydrogen bonded complex and small red-shifts in OH frequency most probably due to (CH3F)m-(H2O)n clusters. Noticeably, addition of CH_3F in the mixture promotes the formation of small water clusters. Preliminary MW spectroscopic measurements indicate the formation of the hydrogen bonded complex. So far, we have no experimental evidence for the carbon bonded structure. However, calculations of the Ar-CH3F complex show three energetically equivalent structures: a T-shape, a "fluorine" bond and a carbon bond. The MW spectrum of the (Ar)n-CH3F complexes is currently under analysis. Mani, D; Arunan, E. Phys. Chem. Chem. Phys. 2013, 15, 14377. Cirtog, M; Asselin, P; Soulard, P; Tremblay, B; Madebene, B; Alikhani, M. E; Georges, R; Moudens, A; Goubet, M; Huet, T.R; Pirali, O; Roy, P. J. Phys. Chem. A. 2011, 115, 2523 Kassi, S; Petitprez, D; Wlodarczak, G. J. Mol. Struct. 2000, 517-518, 375

Precision Spectroscopy of Molecular Hydrogen and the Search for New Physics

NASA Astrophysics Data System (ADS)

Ubachs, Wim

2017-06-01

The hydrogen molecule is the smallest neutral chemical entity and a benchmark system of molecular spectroscopy. The comparison between highly accurate measurements of transition frequencies and level energies with quantum calculations including all known phenomena (relativistic, vacuum polarization and self energy) provides a tool to search for physical phenomena in the realm of the unknown: are there forces beyond the three included in the Standard Model of physics plus gravity [1], are there extra dimensions beyond the 3+1 describing space time [2] ? Comparison of laboratory wavelengths of transitions in hydrogen may be compared with the lines observed during the epoch of the early Universe to verify whether fundamental constants of Nature have varied over cosmological time [3]. These concepts, as well as the precision laboratory experiments and the astronomical observations used for such searches of new physics [4] will be discussed. [1] E.J. Salumbides, J.C.J. Koelemeij, J. Komasa, K. Pachucki, K.S.E. Eikema, W. Ubachs, Bounds on fifth forces from precision measurements on molecules, Phys. Rev. D87, 112008 (2013). [2] E.J. Salumbides, A.N. Schellekens, B. Gato-Rivera, W. Ubachs Constraints on extra dimensions from molecular spectroscopy, New. J. Phys. 17, 033015 (2015). [3] W. Ubachs, J. Bagdonaite, E.J. Salumbides, M.T. Murphy, L. Kaper, Search for a drifting proton-electron mass ratio from H_2, Rev. Mod. Phys. 88, 021003 (2016). [4] W. Ubachs, J.C.J. Koelemeij, K.S.E. Eikema, E.J. Salumbides, Physics beyond the Standard Model from hydrogen spectroscopy, J. Mol. Spectr. 320, 1 (2016).

Using Nice-Ohvms Lineshapes to Study Relaxation Rates and Transition Dipole Moments

NASA Astrophysics Data System (ADS)

Hodges, James N.; McCall, Benjamin J.

2016-06-01

Noise Immune Cavity Enhanced Optical Heterodyne Velocity Modulation Spectroscopy (NICE-OHVMS) is a successful technique that we have developed to sensitively, precisely, and accurately record transitions of molecular ions. It has been used exclusively as a method for precise transition frequency measurement via saturation and fitting of the resultant Lamb dips. NICE-OHVMS has been employed to improve the uncertainties on H_3^+, CH_5^+, HeH^+, and OH^+, reducing the transition frequency uncertainties by two orders of magnitude. Because NICE-OHVMS is a saturation technique, this provides a unique opportunity to access information about the ratio of the transition dipole moment to the relaxation rate of the transition. This can be done in two ways, either through comparison of Lamb dip depth to the transition profile or comparison of the absorption intensity and dispersion intensity. Due to the complexity of the modulation scheme, there are many parameters that affect the apparent intensity of the recorded lineshape. A complete understanding of the lineshape is required to make the measurements of interest. Here we present a model that accounts for the heterodyne modulation and velocity modulation, assuming that the fundamental lineshape is represented by a Voigt profile. Fits to data are made and interpreted in order to extract the saturation parameter. K.N. Crabtree et al., Chem. Phys. Lett. 551, 1 (2012). J.N. Hodges et al., J. Chem. Phys. 139, 164201 (2013). A.J. Perry et al., J. Mol. Spectrosc. 317, 71 (2015). A.J. Perry et al., J. Chem. Phys. 141, 101101 (2014). C.R. Marcus et al., Astrophys. J. 817, 138 (2016).

The meaning of default options for potential organ donors

PubMed Central

Davidai, Shai; Gilovich, Thomas; Ross, Lee D.

2012-01-01

Rates of participation in organ donation programs are known to be powerfully influenced by the relevant default policy in effect (“opt-in” vs. “opt-out”). Three studies provide evidence that this difference in participation may occur in part because the requirement to opt-in or opt-out results in large differences in the meaning that individuals attach to participation. American participants in Study 1 rated participation as a significantly more substantial action when agreement was purportedly obtained under opt-in rather than opt-out conditions, and nonagreement as a greater abrogation of responsibility when that decision was made under opt-out rather than under opt-in conditions. Study 2 replicated these findings with respondents who live in Germany, which employs an opt-in donation policy, and in Austria, which has an opt-out policy. Study 3 required American participants to rate various actions that differ in the effort and self-sacrifice they demand. As predicted, the placement of organ donation on the resulting multidimensional scaling dimension differed significantly depending on whether it purportedly was made in an opt-in country (where it was considered roughly akin to giving away half of one’s wealth to charity upon one’s death) or an opt-out country (where it fell between letting others get ahead of one in line and volunteering some time to help the poor). We discuss the relationship between this change of meaning account and two other mechanisms—behavioral inertia and implicit norms—that we believe underlie the default effect in decision making and other effects of policies designed to influence decision-makers. PMID:22949639

More than one-third of successfully nonoperatively treated patients with complicated appendicitis experienced recurrent appendicitis: Is interval appendectomy necessary?

PubMed

Tanaka, Yujiro; Uchida, Hiroo; Kawashima, Hiroshi; Fujiogi, Michimasa; Suzuki, Keisuke; Takazawa, Shinya; Deie, Kyoichi; Amano, Hizuru; Iwanaka, Tadashi

2016-12-01

Although nonoperative treatment (non-OPT) for complicated appendicitis is performed widely, the long-term outcomes and merits of interval appendectomy (IA) need to be evaluated. Between April 2007 and December 2013, all appendicitis patients with well-circumscribed abscess or phlegmon were required to select either laparoscopic surgery (OPT) or non-OPT with optional IA on admission. Optional IA was planned at ≥3months after non-OPT. For non-OPT, intravenous injection of antibiotics was continued until the serum C-reactive protein concentration decreased to <0.5mg/dL, with occasional drainage of abscesses. Thirty-three patients chose OPT, and 55 chose non-OPT. Among non-OPT patients, 16 selected IA. The success rate of non-OPT was 98.2%. Recurrence occurred in 13 (34.2%) of the 38 non-IA group patients. Although the non-IA group patients frequently had perforated appendicitis at recurrence, they visited the hospital earlier than at the initial appendicitis and had less inflammation. Readmission rate or complications in patients undergoing IA were not different compared with those of the patients in the non-IA group, who had recurrence at ≥3months, or with those of patients in the OPT group. Although many patients experienced recurrent appendicitis after successful nonoperative treatment, IA may not be necessary after non-OPT. Prospective comparative study, level II. Copyright © 2016 Elsevier Inc. All rights reserved.

Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking

NASA Astrophysics Data System (ADS)

Olsson, Martin A.; García-Sosa, Alfonso T.; Ryde, Ulf

2018-01-01

We have studied the binding of 102 ligands to the farnesoid X receptor within the D3R Grand Challenge 2016 blind-prediction competition. First, we employed docking with five different docking software and scoring functions. The selected docked poses gave an average root-mean-squared deviation of 4.2 Å. Consensus scoring gave decent results with a Kendall's τ of 0.26 ± 0.06 and a Spearman's ρ of 0.41 ± 0.08. For a subset of 33 ligands, we calculated relative binding free energies with free-energy perturbation. Five transformations between the ligands involved a change of the net charge and we implemented and benchmarked a semi-analytic correction (Rocklin et al., J Chem Phys 139:184103, 2013) for artifacts caused by the periodic boundary conditions and Ewald summation. The results gave a mean absolute deviation of 7.5 kJ/mol compared to the experimental estimates and a correlation coefficient of R 2 = 0.1. These results were among the four best in this competition out of 22 submissions. The charge corrections were significant (7-8 kJ/mol) and always improved the results. By employing 23 intermediate states in the free-energy perturbation, there was a proper overlap between all states and the precision was 0.1-0.7 kJ/mol. However, thermodynamic cycles indicate that the sampling was insufficient in some of the perturbations.

Why Is Benzene Unique? Screening Magnetic Properties of C6 H6 Isomers.

PubMed

Janda, Tomáš; Foroutan-Nejad, Cina

2018-05-25

Magnetic properties are commonly used to identify new aromatic molecules because it is generally believed that magnetization and energetic stability are correlated. To verify the potential correlation between the energy and magnetic response properties, we examined a set of 198 isomers of C 6 H 6 . The energy and magnetic properties of these molecules can be directly compared with no need to invoke any arbitrary reference state because the studied systems are all isomers. Benzene is the global minimum on the potential energy surface of C 6 H 6 , 35 kcal mol -1 lower in energy than the second most stable isomer, fulvene. Unlike its electronic energy, isotropic magnetizability of benzene is slightly lower than the average magnetizability of its isomers. Altogether, 44 isomers of C 6 H 6 were identified to have more negative magnetic susceptibility than benzene but were between 67.0 to 168.6 kcal mol -1 higher in energy than benzene. However, benzene is unique in two ways. Analyzing the paramagnetic contribution to the magnetic susceptibility as originally suggested by Bilde and Hansen (Mol. Phys., 1997, 92, 237) revealed that 53 molecules have lower paramagnetic susceptibility than benzene but among monocyclic systems benzene has the least paramagnetic susceptibility. Furthermore, benzene has the largest out-of-plane magnetic susceptibility that originates from the strongest ring current among all studied species. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions

NASA Astrophysics Data System (ADS)

Goldfeld, Dahlia A.; Bochevarov, Arteum D.; Friesner, Richard A.

2008-12-01

This paper is a logical continuation of the 22 parameter, localized orbital correction (LOC) methodology that we developed in previous papers [R. A. Friesner et al., J. Chem. Phys. 125, 124107 (2006); E. H. Knoll and R. A. Friesner, J. Phys. Chem. B 110, 18787 (2006).] This methodology allows one to redress systematic density functional theory (DFT) errors, rooted in DFT's inherent inability to accurately describe nondynamical correlation. Variants of the LOC scheme, in conjunction with B3LYP (denoted as B3LYP-LOC), were previously applied to enthalpies of formation, ionization potentials, and electron affinities and showed impressive reduction in the errors. In this paper, we demonstrate for the first time that the B3LYP-LOC scheme is robust across different basis sets [6-31G∗, 6-311++G(3df,3pd), cc-pVTZ, and aug-cc-pVTZ] and reaction types (atomization reactions and molecular reactions). For example, for a test set of 70 molecular reactions, the LOC scheme reduces their mean unsigned error from 4.7 kcal/mol [obtained with B3LYP/6-311++G(3df,3pd)] to 0.8 kcal/mol. We also verified whether the LOC methodology would be equally successful if applied to the promising M05-2X functional. We conclude that although M05-2X produces better reaction enthalpies than B3LYP, the LOC scheme does not combine nearly as successfully with M05-2X than with B3LYP. A brief analysis of another functional, M06-2X, reveals that it is more accurate than M05-2X but its combination with LOC still cannot compete in accuracy with B3LYP-LOC. Indeed, B3LYP-LOC remains the best method of computing reaction enthalpies.

Terahertz Spectroscopy of Deuterated Acetaldehyde: CH_2DCHO

NASA Astrophysics Data System (ADS)

Margulès, L.; Motiyenko, R. A.; Coudert, L. H.; Guillemin, J.-C.

2014-06-01

This study follows our recent investigations about deuterated methyl-top species of complex organic molecules: methanol, methyl formate, In particular these works led the first ISM detection of HCOOCH_2D and CH_2DOCH_3. Acetaldehyde is not very abundant in the ISM, but this is a very interesting case from the spectroscopic point of view as it is an intermediate case between methyl formate and methanol. In the normal species of acetaldehyde, the barrier to internal rotation which is close to the value in methyl formate: 373 cm-1. However, the value of the Coriolis coupling constant ρ is 0.33 in acetaldehyde which is a much larger value than in methyl formate, 0.08, meaning that the coupling between the torsion and the overall rotation is more important. The sample was not a commercial one and half of its amount is the normal species which leads to a more difficult line assignment. The spectra were recorded in Lille between 75 and 950 GHz with a solid-state submillimeter-wave spectrometer. The starting point of the analysis was the centimeter-wave measurements carried out for the sym and asym- conformers. A comparison between the approach developed for deuterated methyl formate (HCOOCH_2D), based on the water dimer formalism, and that designed recently for deuterated methanola (CH_2DOH) will be presented. This work is supported by the CNES and the Action sur Projets de l'INSU, PCMI. Coudert, L. H.; et al. J. Chem. Phys., 140, (2014) 64307 Coudert, L. H.; et al. ApJ, 779, (2013) 119 Richard, C.; et al. A&A, 552, (2013) A117 Smirnov, I. A.; et al. J. Mol. Spectrosc., 295 (2014) 44 Ilyushin, V.; et al. J. Mol. Spectrosc., 255 (2009) 32 Turner, P. H.; and Cox, A. P. Chem. Phys. Lett., 42, (1976) 84 Turner, P. H.; Cox, A. P.; and Hardy, J. A. J.C.S. Farady Trans., 2, (1981) 1217

Heterogeneous nucleation from a supercooled ionic liquid on a carbon surface

NASA Astrophysics Data System (ADS)

He, Xiaoxia; Shen, Yan; Hung, Francisco R.; Santiso, Erik E.

2016-12-01

Classical molecular dynamics simulations were used to study the nucleation of the crystal phase of the ionic liquid [dmim+][Cl-] from its supercooled liquid phase, both in the bulk and in contact with a graphitic surface of D = 3 nm. By combining the string method in collective variables [Maragliano et al., J. Chem. Phys. 125, 024106 (2006)], with Markovian milestoning with Voronoi tessellations [Maragliano et al., J. Chem. Theory Comput. 5, 2589-2594 (2009)] and order parameters for molecular crystals [Santiso and Trout, J. Chem. Phys. 134, 064109 (2011)], we computed minimum free energy paths, the approximate size of the critical nucleus, the free energy barrier, and the rates involved in these nucleation processes. For homogeneous nucleation, the subcooled liquid phase has to overcome a free energy barrier of ˜85 kcal/mol to form a critical nucleus of size ˜3.6 nm, which then grows into the monoclinic crystal phase. This free energy barrier becomes about 42% smaller (˜49 kcal/mol) when the subcooled liquid phase is in contact with a graphitic disk, and the critical nucleus formed is about 17% smaller (˜3.0 nm) than the one observed for homogeneous nucleation. The crystal formed in the heterogeneous nucleation scenario has a structure that is similar to that of the bulk crystal, with the exception of the layers of ions next to the graphene surface, which have larger local density and the cations lie with their imidazolium rings parallel to the graphitic surface. The critical nucleus forms near the graphene surface separated only by these layers of ions. The heterogeneous nucleation rate (˜4.8 × 1011 cm-3 s-1) is about one order of magnitude faster than the homogeneous rate (˜6.6 × 1010 cm-3 s-1). The computed free energy barriers and nucleation rates are in reasonable agreement with experimental and simulation values obtained for the homogeneous and heterogeneous nucleation of other systems (ice, urea, Lennard-Jones spheres, and oxide glasses).

Heterogeneous nucleation from a supercooled ionic liquid on a carbon surface.

PubMed

He, Xiaoxia; Shen, Yan; Hung, Francisco R; Santiso, Erik E

2016-12-07

Classical molecular dynamics simulations were used to study the nucleation of the crystal phase of the ionic liquid [dmim + ][Cl - ] from its supercooled liquid phase, both in the bulk and in contact with a graphitic surface of D = 3 nm. By combining the string method in collective variables [Maragliano et al., J. Chem. Phys. 125, 024106 (2006)], with Markovian milestoning with Voronoi tessellations [Maragliano et al., J. Chem. Theory Comput. 5, 2589-2594 (2009)] and order parameters for molecular crystals [Santiso and Trout, J. Chem. Phys. 134, 064109 (2011)], we computed minimum free energy paths, the approximate size of the critical nucleus, the free energy barrier, and the rates involved in these nucleation processes. For homogeneous nucleation, the subcooled liquid phase has to overcome a free energy barrier of ∼85 kcal/mol to form a critical nucleus of size ∼3.6 nm, which then grows into the monoclinic crystal phase. This free energy barrier becomes about 42% smaller (∼49 kcal/mol) when the subcooled liquid phase is in contact with a graphitic disk, and the critical nucleus formed is about 17% smaller (∼3.0 nm) than the one observed for homogeneous nucleation. The crystal formed in the heterogeneous nucleation scenario has a structure that is similar to that of the bulk crystal, with the exception of the layers of ions next to the graphene surface, which have larger local density and the cations lie with their imidazolium rings parallel to the graphitic surface. The critical nucleus forms near the graphene surface separated only by these layers of ions. The heterogeneous nucleation rate (∼4.8 × 10 11 cm -3 s -1 ) is about one order of magnitude faster than the homogeneous rate (∼6.6 × 10 10 cm -3 s -1 ). The computed free energy barriers and nucleation rates are in reasonable agreement with experimental and simulation values obtained for the homogeneous and heterogeneous nucleation of other systems (ice, urea, Lennard-Jones spheres, and oxide glasses).

A randomised controlled trial to compare opt-in and opt-out parental consent for childhood vaccine safety surveillance using data linkage: study protocol.

PubMed

Berry, Jesia G; Ryan, Philip; Braunack-Mayer, Annette J; Duszynski, Katherine M; Xafis, Vicki; Gold, Michael S

2011-01-04

The Vaccine Assessment using Linked Data (VALiD) trial compared opt-in and opt-out parental consent for a population-based childhood vaccine safety surveillance program using data linkage. A subsequent telephone interview of all households enrolled in the trial elicited parental intent regarding the return or non-return of reply forms for opt-in and opt-out consent. This paper describes the rationale for the trial and provides an overview of the design and methods. Single-centre, single-blind, randomised controlled trial (RCT) stratified by firstborn status. Mothers who gave birth at one tertiary South Australian hospital were randomised at six weeks post-partum to receive an opt-in or opt-out reply form, along with information explaining data linkage. The primary outcome at 10 weeks post-partum was parental participation in each arm, as indicated by the respective return or non-return of a reply form (or via telephone or email response). A subsequent telephone interview at 10 weeks post-partum elicited parental intent regarding the return or non-return of the reply form, and attitudes and knowledge about data linkage, vaccine safety, consent preferences and vaccination practices. Enrolment began in July 2009 and 1,129 households were recruited in a three-month period. Analysis has not yet been undertaken. The participation rate and selection bias for each method of consent will be compared when the data are analysed. The VALiD RCT represents the first trial of opt-in versus opt-out consent for a data linkage study that assesses consent preferences and intent compared with actual opting in or opting out behaviour, and socioeconomic factors. The limitations to generalisability are discussed. Australian New Zealand Clinical Trials Registry ACTRN12610000332022.

Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite

PubMed Central

2017-01-01

Understanding strength and nature of noncovalent binding to surfaces imposes significant challenge both for computations and experiments. We explored the adsorption of five small nonpolar organic molecules (acetone, acetonitrile, dichloromethane, ethanol, ethyl acetate) to fluorographene and fluorographite using inverse gas chromatography and theoretical calculations, providing new insights into the strength and nature of adsorption of small organic molecules on these surfaces. The measured adsorption enthalpies on fluorographite range from −7 to −13 kcal/mol and are by 1–2 kcal/mol lower than those measured on graphene/graphite, which indicates higher affinity of organic adsorbates to fluorographene than to graphene. The dispersion-corrected functionals performed well, and the nonlocal vdW DFT functionals (particularly optB86b-vdW) achieved the best agreement with the experimental data. Computations show that the adsorption enthalpies are controlled by the interaction energy, which is dominated by London dispersion forces (∼70%). The calculations also show that bonding to structural features, like edges and steps, as well as defects does not significantly increase the adsorption enthalpies, which explains a low sensitivity of measured adsorption enthalpies to coverage. The adopted Langmuir model for fitting experimental data enabled determination of adsorption entropies. The adsorption on the fluorographene/fluorographite surface resulted in an entropy loss equal to approximately 40% of the gas phase entropy. PMID:28145699

RIS3: A program for relativistic isotope shift calculations

NASA Astrophysics Data System (ADS)

Nazé, C.; Gaidamauskas, E.; Gaigalas, G.; Godefroid, M.; Jönsson, P.

2013-09-01

An atomic spectral line is characteristic of the element producing the spectrum. The line also depends on the isotope. The program RIS3 (Relativistic Isotope Shift) calculates the electron density at the origin and the normal and specific mass shift parameters. Combining these electronic quantities with available nuclear data, isotope-dependent energy level shifts are determined. Program summaryProgram title:RIS3 Catalogue identifier: ADEK_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADEK_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5147 No. of bytes in distributed program, including test data, etc.: 32869 Distribution format: tar.gz Programming language: Fortran 77. Computer: HP ProLiant BL465c G7 CTO. Operating system: Centos 5.5, which is a Linux distribution compatible with Red Hat Enterprise Advanced Server. Classification: 2.1. Catalogue identifier of previous version: ADEK_v1_0 Journal reference of previous version: Comput. Phys. Comm. 100 (1997) 81 Subprograms used: Cat Id Title Reference ADZL_v1_1 GRASP2K VERSION 1_1 to be published. Does the new version supersede the previous version?: Yes Nature of problem: Prediction of level and transition isotope shifts in atoms using four-component relativistic wave functions. Solution method: The nuclear motion and volume effects are treated in first order perturbation theory. Taking the zero-order wave function in terms of a configuration state expansion |Ψ>=∑μcμ|Φ(γμPJMj)>, where P, J and MJ are, respectively, the parity and angular quantum numbers, the electron density at the nucleus and the normal and specific mass shift parameters may generally be expressed as ∑cμcν<γμPJMj|V|γνPJMj> where V is the relevant operator. The matrix elements, in turn, can be expressed as sums over radial integrals multiplied by angular coefficients. All the angular coefficients are calculated using routines from the GRASP2K version 1_1 package [1]. Reasons for new version: This new version takes the nuclear recoil corrections into account within the (m2/M approximation [2] and also allows storage of the angular coefficients for a series of calculations within a given isoelectronic sequence. Furthermore, the program JJ2LSJ, a module of the GRASP2K version 1_1 toolkit that allows a transformation of ASFs from a jj-coupled CSF basis into an LSJ-coupled CSF basis, has been especially adapted to present RIS3 results using LSJ labels of the states. This additional tool is called RIS3_LSJ. Summary of revisions: This version is compatible with the new angular approach of the GRASP2K version 1_1 package [1] and can store necessary angular coefficients. According to the formalism of the relativistic nuclear recoil, the "uncorrected" expression of the normal mass shift has been fundamentally modified compared with its expression in [3]. Restrictions: The complexity of the cases that can be handled is entirely determined by the GRASP2K package [1] used for the generation of the electronic wave functions. Unusual features: Angular data is stored on disk and can be reused. LSJ labels are used for the states. Running time: As an example, we evaluated the isotope shift parameters and the electron density at the origin using the wave functions of Be-like system. We used the MCDHF wave function built on a complete active space (CAS) with n=8 (296 626 CSFs-62 orbitals) that contains 3 non-interacting blocks of given parity and J values involving 6 different eigenvalues in total. Calculations take around 10 h on one AMD Opteron 6100 @ 2.3 GHz CPU with 8 cores (64 GB DDR3 RAM 1.333 GHz). If angular files are available the time is reduced to 20 min. The storage of the angular data takes 139 MB and 7.2 GB for the one-body and the two-body elements, respectively. References: [1] P. Jönsson, G. Gaigalas, J. Bieroń, C. Froese Fischer, I.P. Grant, New version: GRASP2K relativistic atomic structure package, Comput. Phys. Commun. 184 (9) (2013) 2197-2203. [2] E. Gaidamauskas, C. Nazé, P. Rynkun, G. Gaigalas, P. Jönsson, M. Godefroid, J. Phys. B: At. Mol. Opt. Phys. 44 (17) (2011) 175003. [3] P. Jönsson, C. Froese Fischer, Comput. Phys. Commun. 100 (1997) 81-92.

Nitrogen losses and greenhouse gas emissions under different N and water management in a subtropical double-season rice cropping system.

PubMed

Liang, Kaiming; Zhong, Xuhua; Huang, Nongrong; Lampayan, Rubenito M; Liu, Yanzhuo; Pan, Junfeng; Peng, Bilin; Hu, Xiangyu; Fu, Youqiang

2017-12-31

Nitrogen non-point pollution and greenhouse gas (GHG) emission are major challenges in rice production. This study examined options for both economic and environmental sustainability through optimizing water and N management. Field experiments were conducted to examine the crop yields, N use efficiency (NUE), greenhouse gas emissions, N losses under different N and water management. There were four treatments: zero N input with farmer's water management (N0), farmer's N and water management (FP), optimized N management with farmer's water management (OPT N ) and optimized N management with alternate wetting and drying irrigation (OPT N +AWD). Grain yields in OPT N and OPT N +AWD treatments increased by 13.0-17.3% compared with FP. Ammonia volatilization (AV) was the primary pathway for N loss for all treatments and accounted for over 50% of the total losses. N losses mainly occurred before mid-tillering. N losses through AV, leaching and surface runoff in OPT N were reduced by 18.9-51.6% compared with FP. OPT N +AWD further reduced N losses from surface runoff and leaching by 39.1% and 6.2% in early rice season, and by 46.7% and 23.5% in late rice season, respectively, compared with OPT N . The CH 4 emissions in OPT N +AWD were 20.4-45.4% lower than in OPT N and FP. Total global warming potential of CH 4 and N 2 O was the lowest in OPT N +AWD. On-farm comparison confirmed that N loss through runoff in OPT N +AWD was reduced by over 40% as compared with FP. OPT N and OPT N +AWD significantly increased grain yield by 6.7-13.9%. These results indicated that optimizing water and N management can be a simple and effective approach for enhancing yield with reduced environmental footprints. Copyright © 2017. Published by Elsevier B.V.

Macro optical projection tomography for large scale 3D imaging of plant structures and gene activity

PubMed Central

Lee, Karen J. I.; Calder, Grant M.; Hindle, Christopher R.; Newman, Jacob L.; Robinson, Simon N.; Avondo, Jerome J. H. Y.

2017-01-01

Abstract Optical projection tomography (OPT) is a well-established method for visualising gene activity in plants and animals. However, a limitation of conventional OPT is that the specimen upper size limit precludes its application to larger structures. To address this problem we constructed a macro version called Macro OPT (M-OPT). We apply M-OPT to 3D live imaging of gene activity in growing whole plants and to visualise structural morphology in large optically cleared plant and insect specimens up to 60 mm tall and 45 mm deep. We also show how M-OPT can be used to image gene expression domains in 3D within fixed tissue and to visualise gene activity in 3D in clones of growing young whole Arabidopsis plants. A further application of M-OPT is to visualise plant-insect interactions. Thus M-OPT provides an effective 3D imaging platform that allows the study of gene activity, internal plant structures and plant-insect interactions at a macroscopic scale. PMID:28025317

OPTiM: Optical projection tomography integrated microscope using open-source hardware and software

PubMed Central

Andrews, Natalie; Davis, Samuel; Bugeon, Laurence; Dallman, Margaret D.; McGinty, James

2017-01-01

We describe the implementation of an OPT plate to perform optical projection tomography (OPT) on a commercial wide-field inverted microscope, using our open-source hardware and software. The OPT plate includes a tilt adjustment for alignment and a stepper motor for sample rotation as required by standard projection tomography. Depending on magnification requirements, three methods of performing OPT are detailed using this adaptor plate: a conventional direct OPT method requiring only the addition of a limiting aperture behind the objective lens; an external optical-relay method allowing conventional OPT to be performed at magnifications >4x; a remote focal scanning and region-of-interest method for improved spatial resolution OPT (up to ~1.6 μm). All three methods use the microscope’s existing incoherent light source (i.e. arc-lamp) and all of its inherent functionality is maintained for day-to-day use. OPT acquisitions are performed on in vivo zebrafish embryos to demonstrate the implementations’ viability. PMID:28700724

Active functional devices using parity-time symmetry optics (Conference Presentation)

NASA Astrophysics Data System (ADS)

Brac de la Perriere, Vincent; Benisty, Henri; Ramdane, Abderrahim; Lupu, Anatole

2017-05-01

The progress of nanotechnologies has triggered the emergence of many photonic artificial structures: photonic crystals, metamaterials, plasmonic resonators. Recently the intriguing class of PT-symmetric devices, referring to Parity-Time symmetry [1] has attracted much attention. The characteristic feature of PT-symmetry is that the structures' refractive index profile is complex-valued due to the presence of alternating gain and loss regions in the system. Apart from fundamental research motivations, the tremendous interest in these artificial systems is strongly driven by the practical outcomes expected to foster a new generation of tunable, reconfigurable and non-reciprocal devices. The principle of gain-loss modulation lying in the heart of PT-symmetry optics enables a range of innovative solutions in the field of integrated optics at 1.5μm [2-7]. By using PT-symmetric coupled waveguides and Bragg reflectors as fundamental building blocks, it is possible to build a wide variety of functional optical devices. The PT-symmetry principle provides an alternative way for the realization of active devices that could become functional in a new platform for integrated optics. For instance one major bottleneck of the III-V/Si hybrid integration approach is that each type of active devices (laser, modulator, etc) requires a specific composition of III-V semiconductor alloy, involving a variety of (re)growth challenges. The advantage of the PT-symmetry solution is that the fabrication of all these devices can be done with a single stack of III-V semiconductor alloys that greatly simplifies the technological process. The aim of the current contribution is to provide a survey of the most promising applications of PT-symmetry in photonics with a particular emphases on the transition from theoretical concepts to experimental devices. The intention is to draw attention to the risks and issues related to the practical implementation that are most often overlooked in the basic theoretical models. An analysis of solutions to circumvent or overcome these issues to achieve a proper devices operation will be presented. Preliminary results on the experimental realization of PT symmetric structures using III-V's technology will be communicated. [1] C. M. Bender and S. Boettcher, "Real spectra in non-Hermitian Hamiltonians having PT-symmetry," Phys. Rev. Lett. 80, 5243 (1998). [2] J. Čtyroký, V. Kuzmiak, and S. Eyderman, "Waveguide structures with antisymmetric gain/loss profile," Opt. Express 18, 21585-21593 (2010). [3] A. Lupu, H. Benisty, A. Degiron, "Switching using PT symmetry in plasmonic systems: positive role of the losses," Opt. Express 21, 21651-21668 (2013). [4] S. Phang, A. Vukovic, H. Susanto, T. M. Benson, and Ph. Sewell, "Ultrafast optical switching using parity-time symmetric Bragg gratings. J. Opt. Soc. Am. B 30, 2984 (2013). [5] H. Benisty, A. Lupu, A. Degiron, "Transverse periodic PT symmetry for modal demultiplexing in optical waveguides," Phys. Rev. A 91, 053825 (2015). [6] S. Phang, A. Vukovic, S. C. Creagh, P. D. Sewell, G. Gradoni, T. M. Benson, T. M. "Localized Single Frequency Lasing States in a Finite Parity-Time Symmetric Resonator Chain," Scientific Reports, 6, 20499 (2016). [7] A. Lupu, H. Benisty, A. Lavrinenko, "Tailoring spectral properties of binary PT-symmetric gratings by using duty cycle methods," JSTQE 22, 35-41 (2016).

Application of a life cycle assessment to compare environmental performance in coal mine tailings management.

PubMed

Adiansyah, Joni Safaat; Haque, Nawshad; Rosano, Michele; Biswas, Wahidul

2017-09-01

This study compares coal mine tailings management strategies using life cycle assessment (LCA) and land-use area metrics methods. Hybrid methods (the Australian indicator set and the ReCiPe method) were used to assess the environmental impacts of tailings management strategies. Several strategies were considered: belt filter press (OPT 1), tailings paste (OPT 2), thickened tailings (OPT 3), and variations of OPT 1 using combinations of technology improvement and renewable energy sources (OPT 1A-D). Electrical energy was found to contribute more than 90% of the environmental impacts. The magnitude of land-use impacts associated with OPT 3 (thickened tailings) were 2.3 and 1.55 times higher than OPT 1 (tailings cake) and OPT 2 (tailings paste) respectively, while OPT 1B (tailings belt filter press with technology improvement and solar energy) and 1D (tailings belt press filter with technology improvement and wind energy) had the lowest ratio of environmental impact to land-use. Further analysis of an economic cost model and reuse opportunities is required to aid decision making on sustainable tailings management and industrial symbiosis. Copyright © 2017 Elsevier Ltd. All rights reserved.

40 CFR 74.14 - Opt-in permit process.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 16 2010-07-01 2010-07-01 false Opt-in permit process. 74.14 Section 74.14 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) SULFUR DIOXIDE OPT-INS Permitting Procedures § 74.14 Opt-in permit process. (a) Submission. The...

Optical Rogue Waves: Theory and Experiments

NASA Astrophysics Data System (ADS)

Taki, M.; Mussot, A.; Kudlinski, A.; Louvergneaux, E.; Kolobov, M.

2010-05-01

In the ocean, giant waves (also called killer waves, freak or rogue waves) are extremely rare and strong events. They are not well understood yet and the conditions which favour their emergence are unclear. Very recently, it was shown that the governing equations [1] as well as the statistical properties of an optical pulse propagating inside an optical fibre [2] mimic very well these gigantic surface waves in the ocean. Here we generate both experimentally and numerically optical rogue waves in a photonic crystal fiber (microstructured fiber) with continuous wave (CW) pumps. This is relevant for establishing an analogy with rogue waves in an open ocean. After recalling fundamental rogue waves [3] known as Akhmediev breathers that are solutions of pure nonlinear Schrödinger (NLS) equation, we analytically demonstrate that a generalized NLS equation, which governs the propagation of light in the fiber, exhibits convective modulationnal instability [4]. The latter provides one of the main explanations of the optical rogue wave extreme sensitivity to noisy initial conditions at the linear stage of their formation [5]. In the highly nonlinear regime, we provide the evidence that optical rogue waves result from soliton collisions leading to the rapid appearance/disappearance of a powerful optical pulse [6]. REFERENCES [1] C. Kharif, E. Pelinovsky, and A. Slunyaev, "Rogue Waves in the ocean", Springer Berlin Heidelberg, 2009 [2] D. R. Solli, C. Ropers, P. Koonath, and B. Jalali, "Optical rogue waves" Nature 450, 1054-1058, (2008). [3] N. Akhmediev, A. Ankiewicz, and M. Taki, "Waves that appear from nowhere and disappear without a trace", Phys. Lett. A 373, 675 (2009). [4] A. Mussot, E. Louvergneaux, N. Akhmediev, F. Reynaud, Delage, and M. Taki, "Optical fiber systems are convectively unstable", Phys. Rev. Lett. 101, 113904 (2008). [5] M. Taki, A. Mussot, A. Kudlinski, E. Louvergneaux, M. Kolobov, M. Douay, "Third-order dispersion for generating optical rogue solitons", Phys. Lett. A 374, 691-695 (2010). [6] A. Mussot, A. Kudlinski, M. Kolobov, E. Louvergneaux, M. Douay and M. Taki, "Observation of extreme temporal events in CW-pumped supercontinuum", Opt. Express 17 (19), 17010 (2009).

16 CFR 313.7 - Form of opt out notice to consumers; opt out methods.

Code of Federal Regulations, 2010 CFR

2010-01-01

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12 CFR 332.7 - Form of opt out notice to consumers; opt out methods.

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2010-01-01

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2010-01-01

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12 CFR 334.22 - Scope and duration of opt-out.

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2012-01-01

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2011-01-01

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2013-01-01

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12 CFR 334.22 - Scope and duration of opt-out.

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2013-01-01

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12 CFR 334.22 - Scope and duration of opt-out.

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2011-01-01

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12 CFR 334.22 - Scope and duration of opt-out.

Code of Federal Regulations, 2014 CFR

2014-01-01

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12 CFR 222.22 - Scope and duration of opt-out.

Code of Federal Regulations, 2012 CFR

2012-01-01

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40 CFR 97.84 - Opt-in process.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 20 2010-07-01 2010-07-01 false Opt-in process. 97.84 Section 97.84 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) FEDERAL NOX BUDGET TRADING PROGRAM AND CAIR NOX AND SO2 TRADING PROGRAMS Individual Unit Opt-ins. § 97.84 Opt-in...

Modulation of ultrafast photoinduced electron transfer in H-bonding environment: PET from aniline to coumarin 153 in the presence of an inert co-solvent cyclohexane.

PubMed

Barman, Nabajeet; Hossen, Tousif; Mondal, Koushik; Sahu, Kalyanasis

2015-12-28

Despite intensive research, the role of the H-bonding environment on ultrafast PET remains illusive. For example, coumarin 153 (C153) undergoes ultrafast photoinduced electron transfer (PET) in electron-donating solvents, in both aniline (AN) and N,N-dimethylaniline (DMA), despite their very different H-bonding abilities. Thus, donor-acceptor (AN-C153) H-bonding may have only a minor role in PET (Yoshihara and co-workers, J. Phys. Chem. A, 1998, 102, 3089). However, donor-acceptor H-bonding may be somehow less effective in the neat H-bonding environment but could become dominant in the presence of an inert solvent (Phys. Chem. Chem. Phys., 2014, 16, 6159). We successfully applied and tested the proposal here. The nature of PET modulation of C153 in the presence of a passive component cyclohexane is found to be very different for aniline and DMA. Upon addition of cyclohexane to DMA, the PET process gradually becomes retarded but in the case of AN, the PET rate was indeed found to be accelerated at some intermediate composition (mole fraction of aniline, XAN∼ 0.74) compared to that of neat aniline. It is intuitive that cyclohexane may replace some of the donors (AN or DMA) from the vicinity of the acceptor and, thus, should disfavour PET. However, in the hydrogen bonding environment using molecular dynamics simulation, for the first time, we show that the average number of aniline molecules orienting their N-H group in the proximity of the C=O group of C153 is actually higher at the intermediate mole fraction (0.74) of aniline in a mixture rather than in neat aniline. This small but finite excess of C153-AN H-bonding already present in the ground state may possibly account for the anomalous effect. The TD-DFT calculations presented here showed that the intermolecular H-bonding between C153 and AN strengthens from 21.1 kJ mol(-1) in the ground state to 33.0 kJ mol(-1) in the excited state and, consequently, H-bonding may assist PET according to the Zhao and Han model. Thus, we not only justified both the theoretical prediction (efficient H-bond assisted PET within the C153-AN pair) and experimental observation (minor H-bond assisted PET in neat solvent) but also established our previous hypothesis that an inert co-solvent can enhance the effect of H-bonding from molecular insights.

Variable (Tg, Ts) Measurements of Alkane Dissociative Sticking Coefficients

NASA Astrophysics Data System (ADS)

Valadez, Leticia; Dewitt, Kristy; Abbott, Heather; Kolasinski, Kurt; Harrision, Ian

2006-03-01

Dissociative sticking coefficients S(Tg, Ts) for CH4 and C2H6 on Pt(111) have been measured as a function of gas temperature (Tg) and surface temperature (Ts) using an effusive molecular beam. Microcanonical unimolecular rate theory (MURT) was employed to extract transition state characteristics [e.g., E0(CH4) = 52.5±3.5 kJ/mol-1 and E0(C2H6) = 26.5±3 kJ/mol-1]. MURT allows our S(Tg, Ts) values to be directly compared to other supersonic molecular beam and thermal equilibrium sticking measurements. The S(Tg, Ts) depend strongly on Ts, however, only for CH4 is a strong Tg dependence observed. The fairly weak Tg dependence for C2H6 suggests that vibrational mode specific behavior and/or molecular rotations play stronger roles in the dissociative chemisorption of C2H6 than they do for CH4. Interestingly, thermal S(Tg=Ts) predictions based on MURT modeling of our CH4/Pt(111) data are three orders of magnitude higher than recent thermal equilibrium measurements on supported Pt nanocrystallite catalysts [J. M. Wei, E. Iglesia, J. Phys. Chem. B 108, 4094 (2004)].

Solution of the many-electron many-photon problem for strong fields: Application to Li{sup -} in one- and two-color laser fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mercouris, Theodoros; Nicolaides, Cleanthes A.; Physics Department, National Technical University, Athens

2003-06-01

The solution of the many-electron many-photon (MEMP) problem for strong fields is facilitated if the corresponding theory entails a computational methodology that combines economy with accuracy and generality, as regards electronic structure and the incorporation of the continuous spectrum. By applying the nonperturbative MEMP theory (MEMPT) to the prototypical Li{sup -} {sup 1}S state, where both radial and angular correlations in the initial state and interchannel couplings in the final scattering states cannot be ignored, we computed frequency-dependent widths {gamma}({omega}) of multiphoton detachment, as well as energy shifts {delta}({omega}), for intensities 1x10{sup 9}-1x10{sup 11} W/cm{sup 2}, using one- as wellmore » as two-color fields. Even though the 1s{sup 2}2p {sup 2}P{sup o} threshold is kept energetically closed, its coupling to the open channel 1s{sup 2}2s {sup 2}S cannot be ignored. For the two-color MEMP problem, the present application of the MEMPT provides results for a four-electron system, whereby the self-consistent field, electron correlation, and interchannel coupling are taken into account. The results for ({omega}, 3{omega}) laser fields exhibit the recently predicted [Th. Mercouris and C.A. Nicolaides, Phys. Rev. A 63, 013411 (2001)] linear dependence of the rate on cos {phi}, where {phi} is the phase difference of the two weak fields. Based on this and on lowest-order perturbation theory (LOPT), we obtain a quantity characteristic of the system atom plus fields, which we name the 'interference generalized cross section'. For the one-color system, comparison is made with our previous conclusions [C.A. Nicolaides and Th. Mercouris, Chem. Phys. Lett. 159, 45 (1989); J. Opt. Soc. Am. B 7, 494 (1990)] and with results from recent calculations of the two- and three-photon detachment rates by Glass et al. [J. Phys. B 31, L667 (1998)], who implemented R-matrix Floquet theory, and by Telnov and Chu [Phys. Rev. A 66, 043417 (2002)], who implemented time-dependent density-functional theory in the Floquet formulation via exterior complex scaling. Similarities as well as discrepancies are observed. Our results for {gamma}({omega}) and {delta}({omega}) involve a dense set of values as a function of {omega} and provide a clear picture of the physics below, at, and above the 3{yields}2 photon threshold.« less

48 CFR 452.236-79 - Opted Timber Sale Road Requirements.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 4 2010-10-01 2010-10-01 false Opted Timber Sale Road... Opted Timber Sale Road Requirements. As prescribed in 436.579, insert the following clause: Opted Timber Sale Road Requirements (NOV 1996) This contract is for the construction of timber sale road(s) which a...

12 CFR 571.22 - Scope and duration of opt-out.

Code of Federal Regulations, 2010 CFR

2010-01-01

... REPORTING Affiliate Marketing § 571.22 Scope and duration of opt-out. (a) Scope of opt-out—(1) In general... described in the notice to make solicitations to the consumer. (2) Continuing relationship—(i) In general. If the consumer establishes a continuing relationship with you or your affiliate, an opt-out notice...

12 CFR 717.22 - Scope and duration of opt-out.

Code of Federal Regulations, 2010 CFR

2010-01-01

... CREDIT REPORTING Affiliate Marketing § 717.22 Scope and duration of opt-out. (a) Scope of opt-out. (1) In... as described in the notice to make solicitations to the consumer. (2) Continuing relationship. (i) In general. If the consumer establishes a continuing relationship with you or your affiliate, an opt-out...

16 CFR 680.22 - Scope and duration of opt-out.

Code of Federal Regulations, 2010 CFR

2010-01-01

... MARKETING § 680.22 Scope and duration of opt-out. (a) Scope of opt-out—(1) In general. Except as otherwise... make solicitations to the consumer. (2) Continuing relationship—(i) In general. If the consumer establishes a continuing relationship with you or your affiliate, an opt-out notice may apply to eligibility...

17 CFR 248.7 - Form of opt out notice to consumers; opt out methods.

Code of Federal Regulations, 2010 CFR

2010-04-01

... relationship terminates, the customer's opt out direction continues to apply to the nonpublic personal... establishes a new customer relationship with you, the opt out direction that applied to the former... notice in writing or, if the consumer agrees, electronically. (d) Joint relationships. (1) If two or more...

12 CFR 573.7 - Form of opt out notice to consumers; opt out methods.

Code of Federal Regulations, 2010 CFR

2010-01-01

... relationship terminates, the customer's opt out direction continues to apply to the nonpublic personal... establishes a new customer relationship with you, the opt out direction that applied to the former... relationships. (1) If two or more consumers jointly obtain a financial product or service from you, you may...

12 CFR 571.27 - Renewal of opt-out.

Code of Federal Regulations, 2011 CFR

2011-01-01

... and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY FAIR CREDIT REPORTING Affiliate Marketing § 571.27 Renewal of opt-out. (a) Renewal notice and opt-out requirement. (1) In general. After the... from an affiliate to a consumer who previously opted out, unless: (i) The consumer has been given a...

12 CFR 334.27 - Renewal of opt-out.

Code of Federal Regulations, 2014 CFR

2014-01-01

... CREDIT REPORTING Affiliate Marketing § 334.27 Renewal of opt-out. (a) Renewal notice and opt-out... eligibility information you receive from an affiliate to a consumer who previously opted out, unless: (i) The... provided in § 334.22(b) of this part. (3) Affiliates who may provide the notice. The notice required by...

12 CFR 571.27 - Renewal of opt-out.

Code of Federal Regulations, 2012 CFR

2012-01-01

... and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY FAIR CREDIT REPORTING Affiliate Marketing § 571.27 Renewal of opt-out. (a) Renewal notice and opt-out requirement. (1) In general. After the... from an affiliate to a consumer who previously opted out, unless: (i) The consumer has been given a...

12 CFR 571.27 - Renewal of opt-out.

Code of Federal Regulations, 2014 CFR

2014-01-01

... and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY FAIR CREDIT REPORTING Affiliate Marketing § 571.27 Renewal of opt-out. (a) Renewal notice and opt-out requirement. (1) In general. After the... from an affiliate to a consumer who previously opted out, unless: (i) The consumer has been given a...

17 CFR 248.121 - Affiliate marketing opt out and exceptions.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 17 Commodity and Securities Exchanges 3 2013-04-01 2013-04-01 false Affiliate marketing opt out... COMMISSION (CONTINUED) REGULATIONS S-P AND S-AM Regulation S-AM: Limitations on Affiliate Marketing § 248.121 Affiliate marketing opt out and exceptions. (a) Initial notice and opt out requirement—(1) In general. You...

12 CFR 41.27 - Renewal of opt-out.

Code of Federal Regulations, 2013 CFR

2013-01-01

... and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY FAIR CREDIT REPORTING Affiliate Marketing § 41.27 Renewal of opt-out. (a) Renewal notice and opt-out requirement. (1) In general. After the... from an affiliate to a consumer who previously opted out, unless: (i) The consumer has been given a...

12 CFR 41.27 - Renewal of opt-out.

Code of Federal Regulations, 2011 CFR

2011-01-01

... and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY FAIR CREDIT REPORTING Affiliate Marketing § 41.27 Renewal of opt-out. (a) Renewal notice and opt-out requirement. (1) In general. After the... from an affiliate to a consumer who previously opted out, unless: (i) The consumer has been given a...

12 CFR 1022.27 - Renewal of opt-out.

Code of Federal Regulations, 2012 CFR

2012-01-01

... Banks and Banking BUREAU OF CONSUMER FINANCIAL PROTECTION FAIR CREDIT REPORTING (REGULATION V) Affiliate Marketing § 1022.27 Renewal of opt-out. (a) Renewal notice and opt-out requirement—(1) In general. After the... from an affiliate to a consumer who previously opted out, unless: (i) The consumer has been given a...

16 CFR 680.21 - Affiliate marketing opt-out and exceptions.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 16 Commercial Practices 1 2014-01-01 2014-01-01 false Affiliate marketing opt-out and exceptions... AFFILIATE MARKETING § 680.21 Affiliate marketing opt-out and exceptions. (a) Initial notice and opt-out... affiliate to make a solicitation for marketing purposes to the consumer, unless— (i) It is clearly and...

17 CFR 248.121 - Affiliate marketing opt out and exceptions.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 17 Commodity and Securities Exchanges 4 2014-04-01 2014-04-01 false Affiliate marketing opt out... COMMISSION (CONTINUED) REGULATIONS S-P, S-AM, AND S-ID Regulation S-AM: Limitations on Affiliate Marketing § 248.121 Affiliate marketing opt out and exceptions. (a) Initial notice and opt out requirement—(1) In...

12 CFR 334.27 - Renewal of opt-out.

Code of Federal Regulations, 2013 CFR

2013-01-01

... CREDIT REPORTING Affiliate Marketing § 334.27 Renewal of opt-out. (a) Renewal notice and opt-out... eligibility information you receive from an affiliate to a consumer who previously opted out, unless: (i) The... provided in § 334.22(b) of this part. (3) Affiliates who may provide the notice. The notice required by...

12 CFR 41.27 - Renewal of opt-out.

Code of Federal Regulations, 2012 CFR

2012-01-01

... and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY FAIR CREDIT REPORTING Affiliate Marketing § 41.27 Renewal of opt-out. (a) Renewal notice and opt-out requirement. (1) In general. After the... from an affiliate to a consumer who previously opted out, unless: (i) The consumer has been given a...

12 CFR 1022.27 - Renewal of opt-out.

Code of Federal Regulations, 2014 CFR

2014-01-01

... Banks and Banking BUREAU OF CONSUMER FINANCIAL PROTECTION FAIR CREDIT REPORTING (REGULATION V) Affiliate Marketing § 1022.27 Renewal of opt-out. (a) Renewal notice and opt-out requirement—(1) In general. After the... from an affiliate to a consumer who previously opted out, unless: (i) The consumer has been given a...

17 CFR 248.121 - Affiliate marketing opt out and exceptions.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 17 Commodity and Securities Exchanges 3 2012-04-01 2012-04-01 false Affiliate marketing opt out... COMMISSION (CONTINUED) REGULATIONS S-P AND S-AM Regulation S-AM: Limitations on Affiliate Marketing § 248.121 Affiliate marketing opt out and exceptions. (a) Initial notice and opt out requirement—(1) In general. You...

12 CFR 334.27 - Renewal of opt-out.

Code of Federal Regulations, 2011 CFR

2011-01-01

... CREDIT REPORTING Affiliate Marketing § 334.27 Renewal of opt-out. (a) Renewal notice and opt-out... eligibility information you receive from an affiliate to a consumer who previously opted out, unless: (i) The... provided in § 334.22(b) of this part. (3) Affiliates who may provide the notice. The notice required by...

12 CFR 571.27 - Renewal of opt-out.

Code of Federal Regulations, 2013 CFR

2013-01-01

... and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY FAIR CREDIT REPORTING Affiliate Marketing § 571.27 Renewal of opt-out. (a) Renewal notice and opt-out requirement. (1) In general. After the... from an affiliate to a consumer who previously opted out, unless: (i) The consumer has been given a...

12 CFR 41.27 - Renewal of opt-out.

Code of Federal Regulations, 2014 CFR

2014-01-01

... and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY FAIR CREDIT REPORTING Affiliate Marketing § 41.27 Renewal of opt-out. (a) Renewal notice and opt-out requirement.—(1) In general. After the... from an affiliate to a consumer who previously opted out, unless: (i) The consumer has been given a...

12 CFR 334.27 - Renewal of opt-out.

Code of Federal Regulations, 2012 CFR

2012-01-01

... CREDIT REPORTING Affiliate Marketing § 334.27 Renewal of opt-out. (a) Renewal notice and opt-out... eligibility information you receive from an affiliate to a consumer who previously opted out, unless: (i) The... provided in § 334.22(b) of this part. (3) Affiliates who may provide the notice. The notice required by...

40 CFR 74.19 - Revision and renewal of opt-in permit.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 16 2010-07-01 2010-07-01 false Revision and renewal of opt-in permit. 74.19 Section 74.19 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) SULFUR DIOXIDE OPT-INS Permitting Procedures § 74.19 Revision and renewal of opt-in...

12 CFR 1016.9 - Delivering privacy and opt out notices.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 12 Banks and Banking 8 2014-01-01 2014-01-01 false Delivering privacy and opt out notices. 1016.9 Section 1016.9 Banks and Banking BUREAU OF CONSUMER FINANCIAL PROTECTION PRIVACY OF CONSUMER FINANCIAL INFORMATION (REGULATION P) Privacy and Opt Out Notices § 1016.9 Delivering privacy and opt out notices. (a...

12 CFR 573.9 - Delivering privacy and opt out notices.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 12 Banks and Banking 6 2014-01-01 2012-01-01 true Delivering privacy and opt out notices. 573.9 Section 573.9 Banks and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY PRIVACY OF CONSUMER FINANCIAL INFORMATION Privacy and Opt Out Notices § 573.9 Delivering privacy and opt out notices...

12 CFR 334.27 - Renewal of opt-out.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 12 Banks and Banking 4 2010-01-01 2010-01-01 false Renewal of opt-out. 334.27 Section 334.27 Banks and Banking FEDERAL DEPOSIT INSURANCE CORPORATION REGULATIONS AND STATEMENTS OF GENERAL POLICY FAIR CREDIT REPORTING Affiliate Marketing § 334.27 Renewal of opt-out. (a) Renewal notice and opt-out...

75 FR 76974 - Reedsport OPT Wave Park, LLC; Oregon; Notice of Availability of Environmental Assessment

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-10

... Office of Energy Projects has reviewed Reedsport OPT Wave Park, LLC's application for license for the Reedsport OPT Wave Park Project (FERC Project No. 12713-002), which would be located in Oregon State... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Project No. 12713-002] Reedsport OPT...

'We didn't have to dance around it': opt-out HIV testing among homeless and marginalised patients.

PubMed

Leidel, Stacy; Leslie, Gavin; Boldy, Duncan; Davies, Andrew; Girdler, Sonya

2017-07-01

This study explored opt-out HIV testing in an Australian general practice. The aims were to: (1) determine the effect of the opt-out approach on the number of HIV tests performed; and (2) explore the acceptability of opt-out HIV testing from the healthcare providers' perspective. A prospective mixed-methods study of opt-out HIV testing over a 2-year period (March 2014-March 2016) was conducted. Implementation was based on a theoretical framework that was developed specifically for this study. The setting was Homeless Healthcare, a health service in Perth, Western Australia. The number of HIV tests conducted during the control year (usual practice) was compared with the intervention year (opt-out testing). After the intervention, the healthcare providers (n=8) were interviewed about their experiences with opt-out HIV testing. Directed content analysis was used to explore the qualitative data. HIV testing rates were low during both the control year and the intervention year (315 HIV tests (12% of the patient cohort) and 344 HIV tests (10%) respectively). Opt-out HIV testing was feasible and acceptable to the participating healthcare providers. Other health services could consider opt-out HIV testing for their patients to identify people with undiagnosed infections and sustain Australia's low HIV prevalence.

Complaint-adaptive power density optimization as a tool for HTP-guided steering in deep hyperthermia treatment of pelvic tumors

NASA Astrophysics Data System (ADS)

Canters, R. A. M.; Franckena, M.; van der Zee, J.; Van Rhoon, G. C.

2008-12-01

For an efficient clinical use of HTP (hyperthermia treatment planning), optimization methods are needed. In this study, a complaint-adaptive PD (power density) optimization as a tool for HTP-guided steering in deep hyperthermia of pelvic tumors is developed and tested. PD distribution in patients is predicted using FE-models. Two goal functions, Opt1 and Opt2, are applied to optimize PD distributions. Optimization consists of three steps: initial optimization, adaptive optimization after a first complaint and increasing the weight of a region after recurring complaints. Opt1 initially considers only target PD whereas Opt2 also takes into account hot spots. After patient complaints though, both limit PD in a region. Opt1 and Opt2 are evaluated in a phantom test, using patient models and during hyperthermia treatment. The phantom test and a sensitivity study in ten patient models, show that HTP-guided steering is most effective in peripheral complaint regions. Clinical evaluation in two groups of five patients shows that time between complaints is longer using Opt2 (p = 0.007). However, this does not lead to significantly different temperatures (T50s of 40.3 (Opt1) versus 40.1 °C (Opt2) (p = 0.898)). HTP-guided steering is feasible in terms of PD reduction in complaint regions and in time consumption. Opt2 is preferable in future use, because of better complaint reduction and control.

Preferences for opt-in and opt-out enrollment and consent models in biobank research: a national survey of Veterans Administration patients.

PubMed

Kaufman, David; Bollinger, Juli; Dvoskin, Rachel; Scott, Joan

2012-09-01

In 2006, the Department of Veterans Affairs launched the Genomic Medicine Program with the goal of using genomic information to personalize and improve health care for veterans. A step toward this goal is the Million Veteran Program, which aims to enroll a million veterans in a longitudinal cohort study and establish a database with genomic, lifestyle, military-exposure, and health information. Before the launch of the Million Veteran Program, a survey of Department of Veterans Affairs patients was conducted to measure preferences for opt-in and opt-out models of enrollment and consent. An online survey was conducted with a random sample of 451 veterans. The survey described the proposed Million Veteran Program database and asked respondents about the acceptability of opt-in and opt-out models of enrollment. The study examined differences in responses among demographic groups and relationships between beliefs about each model and willingness to participate. Most respondents were willing to participate under both opt-in (80%) and opt-out (69%) models. Nearly 80% said they would be comfortable providing access to residual clinical samples for research. At least half of respondents did not strongly favor one model over the other; of those who expressed a preference, significantly more people said they would participate in a study using opt-in methods. Stronger preferences for the opt-in approach were expressed among younger patients and Hispanic patients. Support for the study and willingness to participate were high for both enrollment models. The use of an opt-out model could impede recruitment of certain demographic groups, including Hispanic patients and patients under the age of 55 years.

The Effect of Including an Opt-Out Option in Discrete Choice Experiments

PubMed Central

Veldwijk, Jorien; Lambooij, Mattijs S.; de Bekker-Grob, Esther W.; Smit, Henriëtte A.; de Wit, G. Ardine

2014-01-01

Objective to determine to what extent the inclusion of an opt-out option in a DCE may have an effect on choice behaviour and therefore might influence the attribute level estimates, the relative importance of the attributes and calculated trade-offs. Methods 781 Dutch Type 2 Diabetes Mellitus patients completed a questionnaire containing nine choice tasks with an opt-out option and nice forced choice tasks. Mixed-logit models were used to estimate the relative importance of the five lifestyle program related attributes that were included. Willingness to pay (WTP) values were calculated and it was tested whether results differed between respondents who answered the choice tasks with an opt-out option in the first or second part of the questionnaire. Results 21.4% of the respondents always opted out. Respondents who were given the opt-out option in the first part of the questionnaire as well as lower educated respondents significantly more often opted out. For both the forced and unforced choice model, different attributes showed significant estimates, the relative importance of the attributes was equal. However, due to differences in relative importance weights, the WTP values for the PA schedule differed significantly between both datasets. Conclusions Results show differences in opting out based on the location of the opt-out option and respondents' educational level; this resulted in small differences between the forced and unforced choice model. Since respondents seem to learn from answering forced choice tasks, a dual response design might result in higher data quality compared to offering a direct opt-out option. Future research should empirically explore how choice sets should be presented to make them as easy and less complex as possible in order to reduce the proportion of respondents that opts-out due to choice task complexity. Moreover, future research should debrief respondents to examine the reasons for choosing the opt-out alternative. PMID:25365169

The effect of including an opt-out option in discrete choice experiments.

PubMed

Veldwijk, Jorien; Lambooij, Mattijs S; de Bekker-Grob, Esther W; Smit, Henriëtte A; de Wit, G Ardine

2014-01-01

to determine to what extent the inclusion of an opt-out option in a DCE may have an effect on choice behaviour and therefore might influence the attribute level estimates, the relative importance of the attributes and calculated trade-offs. 781 Dutch Type 2 Diabetes Mellitus patients completed a questionnaire containing nine choice tasks with an opt-out option and nice forced choice tasks. Mixed-logit models were used to estimate the relative importance of the five lifestyle program related attributes that were included. Willingness to pay (WTP) values were calculated and it was tested whether results differed between respondents who answered the choice tasks with an opt-out option in the first or second part of the questionnaire. 21.4% of the respondents always opted out. Respondents who were given the opt-out option in the first part of the questionnaire as well as lower educated respondents significantly more often opted out. For both the forced and unforced choice model, different attributes showed significant estimates, the relative importance of the attributes was equal. However, due to differences in relative importance weights, the WTP values for the PA schedule differed significantly between both datasets. Results show differences in opting out based on the location of the opt-out option and respondents' educational level; this resulted in small differences between the forced and unforced choice model. Since respondents seem to learn from answering forced choice tasks, a dual response design might result in higher data quality compared to offering a direct opt-out option. Future research should empirically explore how choice sets should be presented to make them as easy and less complex as possible in order to reduce the proportion of respondents that opts-out due to choice task complexity. Moreover, future research should debrief respondents to examine the reasons for choosing the opt-out alternative.

12 CFR 716.13 - Exception to opt out requirements for service providers and joint marketing.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 12 Banks and Banking 6 2011-01-01 2011-01-01 false Exception to opt out requirements for service providers and joint marketing. 716.13 Section 716.13 Banks and Banking NATIONAL CREDIT UNION ADMINISTRATION... opt out requirements for service providers and joint marketing. (a) General rule. (1) The opt out...

12 CFR 41.22 - Scope and duration of opt-out.

Code of Federal Regulations, 2010 CFR

2010-01-01

... Affiliate Marketing § 41.22 Scope and duration of opt-out. (a) Scope of opt-out. (1) In general. Except as... the notice to make solicitations to the consumer. (2) Continuing relationship. (i) In general. If the consumer establishes a continuing relationship with a bank or its affiliate, an opt-out notice may apply to...

40 CFR 96.188 - CAIR NOX allowance allocations to CAIR NOX opt-in units.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 21 2011-07-01 2011-07-01 false CAIR NOX allowance allocations to CAIR NOX opt-in units. 96.188 Section 96.188 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... STATE IMPLEMENTATION PLANS CAIR NOX Opt-in Units § 96.188 CAIR NOX allowance allocations to CAIR NOX opt...

40 CFR 97.188 - CAIR NOX allowance allocations to CAIR NOX opt-in units.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 22 2012-07-01 2012-07-01 false CAIR NOX allowance allocations to CAIR NOX opt-in units. 97.188 Section 97.188 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... CAIR NOX Opt-In Units § 97.188 CAIR NOX allowance allocations to CAIR NOX opt-in units. (a) Timing...

40 CFR 96.188 - CAIR NOX allowance allocations to CAIR NOX opt-in units.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 22 2012-07-01 2012-07-01 false CAIR NOX allowance allocations to CAIR NOX opt-in units. 96.188 Section 96.188 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... STATE IMPLEMENTATION PLANS CAIR NOX Opt-in Units § 96.188 CAIR NOX allowance allocations to CAIR NOX opt...

40 CFR 96.188 - CAIR NOX allowance allocations to CAIR NOX opt-in units.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 20 2010-07-01 2010-07-01 false CAIR NOX allowance allocations to CAIR NOX opt-in units. 96.188 Section 96.188 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... STATE IMPLEMENTATION PLANS CAIR NOX Opt-in Units § 96.188 CAIR NOX allowance allocations to CAIR NOX opt...

40 CFR 97.188 - CAIR NOX allowance allocations to CAIR NOX opt-in units.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 20 2010-07-01 2010-07-01 false CAIR NOX allowance allocations to CAIR NOX opt-in units. 97.188 Section 97.188 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... CAIR NOX Opt-In Units § 97.188 CAIR NOX allowance allocations to CAIR NOX opt-in units. (a) Timing...

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Molecular based equation of state for shocked liquid nitromethane.

PubMed

Desbiens, Nicolas; Bourasseau, Emeric; Maillet, Jean-Bernard; Soulard, Laurent

2009-07-30

An approach is proposed to obtain the equation of state of unreactive shocked liquid nitromethane. Unlike previous major works, this equation of state is not based on extended integration schemes [P.C. Lysne, D.R. Hardesty, Fundamental equation of state of liquid nitromethane to 100 kbar, J. Chem. Phys. 59 (1973) 6512]. It does not follow the way proposed by Winey et al. [J.M. Winey, G.E. Duvall, M.D. Knudson, Y.M. Gupta, Equation of state and temperature measurements for shocked nitromethane, J. Chem. Phys. 113 (2000) 7492] where the specific heat C(v), the isothermal bulk modulus B(T) and the coefficient of thermal pressure (deltaP/deltaT)(v) are modeled as functions of temperature and volume using experimental data. In this work, we compute the complete equation of state by microscopic calculations. Indeed, by means of Monte Carlo molecular simulations, we have proposed a new force field for nitromethane that lead to a good description of shock properties [N. Desbiens, E. Bourasseau, J.-B. Maillet, Potential optimization for the calculation of shocked liquid nitromethane properties, Mol. Sim. 33 (2007) 1061; A. Hervouët, N. Desbiens, E. Bourasseau, J.-B. Maillet, Microscopic approaches to liquid nitromethane detonation properties, J. Phys. Chem. B 112 (2008) 5070]. Particularly, it has been shown that shock temperatures and second shock temperatures are accurately reproduced which is significative of the quality of the potential. Here, thermodynamic derivative properties are computed: specific heats, Grüneisen parameter, sound velocity among others, along the Hugoniot curve. This work constitutes to our knowledge the first determination of the equation of state of an unreactive shocked explosive by molecular simulations.

Halo Nucleic Molecules: Molecules Formed from at Least One Atom with a Halo Nucleus. Emphasis on 11,11Li_2 Along with Other Exotic Isotopologues.

NASA Astrophysics Data System (ADS)

Dattani, Nikesh S.; Welsh, Staszek

2014-06-01

Atoms whose nuclei have an exotic number of nucleons can have a `core nucleus' surrounded by a `halo' formed by a nucleon orbiting the core nucleus. For example, due to the two halo neutrons orbiting the core nucleus of 11Li, its nucleus has a cross section that is roughly the same size as that of 208Pb. Halo nucleic atoms have been studied extensively both in theory and in experiments, however halo nucleic molecules have not been studied in either. We first show, using HeH^+, BeH, and MgH as examples, that with measurements of any two isotopologues of a molecule, we can determine crucial properties of a third isotopologue well within spectroscopic accuracy. We then use the extremely precise empirical information available for the low-lying states of 6,6Li_2, 6,7Li_2 and 7,7Li_2 to predict potentials and various properties of the halo nucleic molecule 11,11Li_2, along with isotopologues containing 3Li, 4Li, 5Li, 8Li, 9Li, 10Li, and 12Li. We believe that our predictions of the ro-vibrational energies are reliable for experiments for the first detection of a halo nucleic molecule. R. J. Le Roy, N. S. Dattani, J. A. Coxon, A. J. Ross, P. Crozet, C. Linton, J. Chem. Phys. 131, 204309 (2009). N. S. Dattani, R. J. Le Roy, J. Mol. Spec. 268, 199-210 (2011). M. Semczuk, X. Li, W. Gunton, M. Haw, N. S. Dattani, J. Witz, A. Mills, D. J. Jones, K. W. Madison, Phys. Rev. A 87, 052505 (2013) W. Gunton, M. Semczuk, N. S. Dattani, K. W. Madison, Phys. Rev. A 88, 062510 (2013)

Infrared Spectra of He-, Ne-, and Ar-C_2D_2 Complexes

NASA Astrophysics Data System (ADS)

Rezai, M.; Moazzen-Ahmadi, N.; McKellar, A. R. W.; Fernandez, Berta; Farrelly, David

2012-06-01

Remarkably, there are no previously published experimental spectra of the helium-acetylene van der Waals complex. Apparently, infrared spectra of He-C_2H_2 were recorded around 1990 in Roger Miller's lab, but a detailed rotational assignment was not possible even with the help of two extensive sets of theoretical predictions. Here, we study rare gas-C_2D_2 complexes in the νb{3} region (˜2439 wn) using a rapid-scan tuneable diode laser spectrometer to probe a pulsed supersonic slit-jet expansion. The He-C_2D_2 assignment problem is readily apparent: most of the absorption is piled-up in a very narrow region around 2440.85 wn, close to the R(0) line of the C_2D_2 monomer. This pile-up is a signature of very weak anisotropy in the helium-acetylene intermolecular potential, leading to almost free internal rotation of the C_2D_2. We are able to achieve a convincing rotational assignment with the help of theoretical energy level calculations based on the intermolecular potential surface of Munteanu and Fernández. So far the results are limited to He-C_2D_2 transitions which correlate with the monomer R(0) transition. Ne-C_2D_2 also shows a free-rotation pile-up of lines near R(0) which makes assignment tricky. In contrast, Ar-C_2D_2 exhibits more conventional behavior and a normal asymmetric rotor analysis is possible. [1] T. Slee, R.J. Le Roy, and C.E. Chuaqui, Mol. Phys. 77, 111 (1992); R. Moszynski, P.E.S. Wormer, and A. van der Avoird, J. Chem. Phys. 102, 8385 (1995). [2] R. Munteanu and B. Fernández, J. Chem. Phys. 123, 014309 (2005).

Improved Spectroscopy of Molecular Ions in the Mid-Infrared with Up-Conversion Detection

NASA Astrophysics Data System (ADS)

Markus, Charles R.; Perry, Adam J.; Hodges, James N.; McCall, Benjamin J.

2016-06-01

Heterodyne detection, velocity modulation, and cavity enhancement are useful tools for observing rovibrational transitions of important molecular ions. We have utilized these methods to investigate a number of molecular ions, such as H_3^+, CH_5^+, HeH^+, and OH^+. In the past, parasitic etalons and the lack of fast and sensitive detectors in the mid-infrared have limited the number of transitions we could measure with MHz-level precision. Recently, we have significantly reduced the amplitude of unwanted interference fringes with a Brewster-plate spoiler. We have also developed a detection scheme which up-converts the mid-infrared light with difference frequency generation which allows the use of a faster and more sensitive avalanche photodetector. The higher detection bandwidth allows for optimized heterodyne detection at higher modulation frequencies. The overall gain in signal-to-noise from both improvements will enable extensive high-precision line lists of molecular ions and searches for previously unobserved transitions. K.N. Crabtree, J.N. Hodges, B.M. Siller, A.J. Perry, J.E. Kelly, P.A. Jenkins II, and B.J. McCall, Chem. Phys. Lett. 551 (2012) 1-6. A.J. Perry, J.N. Hodges, C.R. Markus, G.S. Kocheril, and B.J. McCall, J. Mol. Spec. 317 (2015) 71-73. J.N. Hodges, A.J. Perry, P.A. Jenkins II, B.M. Siller, and B.J. McCall, J. Chem. Phys. 139 (2013) 164291. A.J. Perry, J.N. Hodges, C.R. Markus, G.S. Kocheril, and B.J. McCall. 2014, J. Chem. Phys. 141, 101101 C.R. Markus, J.N. Hodges, A.J. Perry, G.S. Kocheril, H.S.P. Muller, and B.J. McCall, Astrophys. J. 817 (2016) 138.

Structure and binding energy of the H2S dimer at the CCSD(T) complete basis set limit.

PubMed

Lemke, Kono H

2017-06-21

This study presents results for the binding energy and geometry of the H 2 S dimer which have been computed using Møller-Plesset perturbation theory (MP2, MP4) and coupled cluster (CCSD, CCSD(T)) calculations with basis sets up to aug-cc-pV5Z. Estimates of D e , E ZPE , D o , and dimer geometry have been obtained at each level of theory by taking advantage of the systematic convergence behavior toward the complete basis set (CBS) limit. The CBS limit binding energy values of D e are 1.91 (MP2), 1.75 (MP4), 1.41 (CCSD), and 1.69 kcal/mol (CCSD[T]). The most accurate values for the equilibrium S-S distance r SS (without counterpoise correction) are 4.080 (MP2/aug-cc-pV5Z), 4.131 (MP4/aug-cc-pVQZ), 4.225 (CCSD/aug-cc-pVQZ), and 4.146 Å (CCSD(T)/aug-cc-pVQZ). This study also evaluates the effect of counterpoise correction on the H 2 S dimer geometry and binding energy. As regards the structure of (H 2 S) 2 , MPn, CCSD, and CCSD(T) level values of r SS , obtained by performing geometry optimizations on the counterpoise-corrected potential energy surface, converge systematically to CBS limit values of 4.099 (MP2), 4.146 (MP4), 4.233 (CCSD), and 4.167 Å (CCSD(T)). The corresponding CBS limit values of the equilibrium binding energy D e are 1.88 (MP2), 1.76 (MP4), 1.41 (CCSD), and 1.69 kcal/mol (CCSD(T)), the latter in excellent agreement with the measured binding energy value of 1.68 ± 0.02 kcal/mol reported by Ciaffoni et al. [Appl. Phys. B 92, 627 (2008)]. Combining CBS electronic binding energies D e with E ZPE predicted by CCSD(T) vibrational second-order perturbation theory calculations yields D o = 1.08 kcal/mol, which is around 0.6 kcal/mol smaller than the measured value of 1.7 ± 0.3 kcal/mol. Overall, the results presented here demonstrate that the application of high level calculations, in particular CCSD(T), in combination with augmented correlation consistent basis sets provides valuable insight into the structure and energetics of the hydrogen sulfide dimer.

Structure and binding energy of the H2S dimer at the CCSD(T) complete basis set limit

NASA Astrophysics Data System (ADS)

Lemke, Kono H.

2017-06-01

This study presents results for the binding energy and geometry of the H2S dimer which have been computed using Møller-Plesset perturbation theory (MP2, MP4) and coupled cluster (CCSD, CCSD(T)) calculations with basis sets up to aug-cc-pV5Z. Estimates of De, EZPE, Do, and dimer geometry have been obtained at each level of theory by taking advantage of the systematic convergence behavior toward the complete basis set (CBS) limit. The CBS limit binding energy values of De are 1.91 (MP2), 1.75 (MP4), 1.41 (CCSD), and 1.69 kcal/mol (CCSD[T]). The most accurate values for the equilibrium S-S distance rSS (without counterpoise correction) are 4.080 (MP2/aug-cc-pV5Z), 4.131 (MP4/aug-cc-pVQZ), 4.225 (CCSD/aug-cc-pVQZ), and 4.146 Å (CCSD(T)/aug-cc-pVQZ). This study also evaluates the effect of counterpoise correction on the H2S dimer geometry and binding energy. As regards the structure of (H2S)2, MPn, CCSD, and CCSD(T) level values of rSS, obtained by performing geometry optimizations on the counterpoise-corrected potential energy surface, converge systematically to CBS limit values of 4.099 (MP2), 4.146 (MP4), 4.233 (CCSD), and 4.167 Å (CCSD(T)). The corresponding CBS limit values of the equilibrium binding energy De are 1.88 (MP2), 1.76 (MP4), 1.41 (CCSD), and 1.69 kcal/mol (CCSD(T)), the latter in excellent agreement with the measured binding energy value of 1.68 ± 0.02 kcal/mol reported by Ciaffoni et al. [Appl. Phys. B 92, 627 (2008)]. Combining CBS electronic binding energies De with EZPE predicted by CCSD(T) vibrational second-order perturbation theory calculations yields Do = 1.08 kcal/mol, which is around 0.6 kcal/mol smaller than the measured value of 1.7 ± 0.3 kcal/mol. Overall, the results presented here demonstrate that the application of high level calculations, in particular CCSD(T), in combination with augmented correlation consistent basis sets provides valuable insight into the structure and energetics of the hydrogen sulfide dimer.

Relativistic coupled-cluster and density-functional studies of argon at high pressure

NASA Astrophysics Data System (ADS)

Schwerdtfeger, Peter; Steenbergen, Krista G.; Pahl, Elke

2017-06-01

The equation of state P (V ,T ) for solid argon is determined by the calculation of accurate static and vibrational terms in the free energy. The static component comes from a quantum theoretical many-body expansion summing over all energetic contributions from two-, three-, and four-body fragments treated with relativistic coupled cluster theory, while the lattice vibrations are described at an anharmonic level including two- and three-body forces as well as temperature effects. The dynamic part is calculated within the Debye and Einstein approximation, as well as by a more accurate phonon treatment where the vibrational motions in the lattice are coupled. Our results are in good agreement with room-temperature high-pressure experimental data up to ˜20 GPa. In the 20-100 GPa pressure range, however, we see considerable deviations between experiment and theory, perhaps indicating missing four-body contributions (beyond the quadruple dipole terms included here), missing five and higher-body effects, and the need to go beyond the coupled cluster singles-doubles with perturbative triples treatment in such higher-body forces. This contrasts with the results for solid neon, where excellent agreement has been achieved taking only two- and three-body forces into account [P. Schwerdtfeger and A. Hermann, Phys. Rev. B 80, 064106 (2009), 10.1103/PhysRevB.80.064106]. We demonstrate that the phase transition from fcc to hcp cannot account for the large discrepancies observed. Density functional calculations give very mixed results in the high-pressure region, but some functionals such as optB88-vdW (proposed by Lundqvist and co-workers) describe the many-body forces in argon reasonably well over the range of pressures investigated. Theoretical investigations of the heavier rare gas solids reaching experimental accuracy in the high-pressure regime therefore remain a significant challenge.

Dynamics of charged particle motion in the vicinity of three dimensional magnetic null points: Energization and chaos

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gascoyne, Andrew, E-mail: a.d.gascoyne@sheffield.ac.uk

2015-03-15

Using a full orbit test particle approach, we analyse the motion of a single proton in the vicinity of magnetic null point configurations which are solutions to the kinematic, steady state, resistive magnetohydrodynamics equations. We consider two magnetic configurations, namely, the sheared and torsional spine reconnection regimes [E. R. Priest and D. I. Pontin, Phys. Plasmas 16, 122101 (2009); P. Wyper and R. Jain, Phys. Plasmas 17, 092902 (2010)]; each produce an associated electric field and thus the possibility of accelerating charged particles to high energy levels, i.e., > MeV, as observed in solar flares [R. P. Lin, Space Sci. Rev. 124,more » 233 (2006)]. The particle's energy gain is strongly dependent on the location of injection and is characterised by the angle of approach β, with optimum angle of approach β{sub opt} as the value of β which produces the maximum energy gain. We examine the topological features of each regime and analyse the effect on the energy gain of the proton. We also calculate the complete Lyapunov spectrum for the considered dynamical systems in order to correctly quantify the chaotic nature of the particle orbits. We find that the sheared model is a good candidate for the acceleration of particles, and for increased shear, we expect a larger population to be accelerated to higher energy levels. In the strong electric field regime (E{sub 0}=1500 V/m), the torsional model produces chaotic particle orbits quantified by the calculation of multiple positive Lyapunov exponents in the spectrum, whereas the sheared model produces chaotic orbits only in the neighbourhood of the null point.« less

R -matrix-incorporating-time method for H2+ in short and intense laser fields

NASA Astrophysics Data System (ADS)

Ó Broin, Cathal; Nikolopoulos, L. A. A.

2015-12-01

In this work we develop an approach for a molecular hydrogen ion (H2+ ) in the Born-Oppenheimer approximation while exposed to intense short-pulse radiation. Our starting point is the R -matrix-incorporating-time formulation for atomic hydrogen [L. A. A. Nikolopoulos et al., Phys. Rev. A 78, 063420 (2008), 10.1103/PhysRevA.78.063420], which has proven to be successful at treating multielectron atomic systems efficiently and with a high accuracy [L. R. Moore et al., J. Mod. Opt. 58, 1132 (2011), 10.1080/09500340.2011.559315]. The present study on H2+ is performed with the similar objective of developing an ab initio method for solving the time-dependent Schrödinger equation for multielectron diatomic molecules exposed to an external time-dependent potential field. The theoretical formulation is developed in detail for the molecular hydrogen ion where all the multielectron and internuclei complications are absent. As in the atomic case, the configuration space of the electron's coordinates is separated artificially over two regions: the inner (I) and outer (II) regions. In region I the time-dependent wave function is expanded on the eigenstate basis corresponding to the molecule's Hamiltonian augmented by Bloch operators, while in region II a grid representation is used. We demonstrate the independence of our results from the introduced artificial boundary surface by calculating observables that are directly accessed experimentally and also by showing that gauge-dependent quantities are also invariant with the region I box size. We also compare our results with other theoretical works and emphasize cases where basis-set approaches are currently very computationally expensive or intractable in terms of computational resources.

Minimizing scatter-losses during pre-heat for magneto-inertial fusion targets

NASA Astrophysics Data System (ADS)

Geissel, Matthias; Harvey-Thompson, Adam J.; Awe, Thomas J.; Bliss, David E.; Glinsky, Michael E.; Gomez, Matthew R.; Harding, Eric; Hansen, Stephanie B.; Jennings, Christopher; Kimmel, Mark W.; Knapp, Patrick; Lewis, Sean M.; Peterson, Kyle; Schollmeier, Marius; Schwarz, Jens; Shores, Jonathon E.; Slutz, Stephen A.; Sinars, Daniel B.; Smith, Ian C.; Speas, C. Shane; Vesey, Roger A.; Weis, Matthew R.; Porter, John L.

2018-02-01

The size, temporal and spatial shape, and energy content of a laser pulse for the pre-heat phase of magneto-inertial fusion affect the ability to penetrate the window of the laser-entrance-hole and to heat the fuel behind it. High laser intensities and dense targets are subject to laser-plasma-instabilities (LPI), which can lead to an effective loss of pre-heat energy or to pronounced heating of areas that should stay unexposed. While this problem has been the subject of many studies over the last decades, the investigated parameters were typically geared towards traditional laser driven Inertial Confinement Fusion (ICF) with densities either at 10% and above or at 1% and below the laser's critical density, electron temperatures of 3-5 keV, and laser powers near (or in excess of) 1 × 1015 W/cm2. In contrast, Magnetized Liner Inertial Fusion (MagLIF) [Slutz et al., Phys. Plasmas 17, 056303 (2010) and Slutz and Vesey, Phys. Rev. Lett. 108, 025003 (2012)] currently operates at 5% of the laser's critical density using much thicker windows (1.5-3.5 μm) than the sub-micron thick windows of traditional ICF hohlraum targets. This article describes the Pecos target area at Sandia National Laboratories using the Z-Beamlet Laser Facility [Rambo et al., Appl. Opt. 44(12), 2421 (2005)] as a platform to study laser induced pre-heat for magneto-inertial fusion targets, and the related progress for Sandia's MagLIF program. Forward and backward scattered light were measured and minimized at larger spatial scales with lower densities, temperatures, and powers compared to LPI studies available in literature.

Normal mode analysis on the relaxation of an excited nitromethane molecule in argon bath

NASA Astrophysics Data System (ADS)

Rivera-Rivera, Luis; Wagner, Albert

In our previous work [J. Chem. Phys. 142, 014303 (2015)] classical molecular dynamics simulations followed in an Ar bath the relaxation of nitromethane (CH3NO2) instantaneously excited by statistically distributing 50 kcal/mol among all its internal degrees of freedom. The 300 K Ar bath was at pressures of 10 to 400 atm, a range spanning the breakdown of the isolated binary collision approximation. Both rotational and vibrational energies exhibit multi-exponential decay. This study explores mode-specific mechanisms at work in the decay process. With the separation of rotation and vibration developed by Rhee and Kim [J. Chem. Phys. 107, 1394 (1997)], one can show that the vibrational kinetic energy decomposes only into vibrational normal modes while the rotational and Coriolis energies decompose into both vibrational and rotational normal modes. Then the saved CH3NO2 positions and momenta can be converted into mode-specific energies whose decay over 1000 ps can be monitored. The results identify vibrational and rotational modes that promote/resist energy lost and drive multi-exponential behavior. Increasing pressure can be shown to increasingly interfere with post-collision IVR. The work was supported by the U.S. Department of Energy, Office of Science, Chemical Sciences, Geosciences, and Biosciences Division.

Generation of twin beams using four-wave mixing: theory and experiments

NASA Astrophysics Data System (ADS)

Glorieux, Quentin; Dubessy, Romain; Guibal, Samuel; Guidoni, Luca; Likforman, Jean Pierre; Coudreau, Thomas; Arimondo, Ennio

2010-03-01

Recently, four-wave mixing has drawn a large interest as a simple and efficient source of non classical light [1]. Using a strong pump (400 mW) propagating in a heated rubidium cell, it is possible to generate quantum correlated beams. The set-up has the advantage of both simplicity (no resonant cavity) and efficiency (we measure up to 9.5 dB of noise reduction below the standard quantum limit). However, up to now, no microscopic model was proposed for this phenomenon. Here we present for the first time such a model [2] based on the Heisenberg-Langevin input-output formalism [3] and we verify that the classical gain and the quantum correlations are in very good agreement with our experimental datas. A new regime of correlation generation in absence of gain is also proposed. [4pt] [1] C.F. McCormick et al., Opt. Lett (2007) vol. 32 p. 178[0pt] [2] Q. Glorieux et al., in preparation (2010)[0pt] [3] P. Kolchin, Phys. Rev. A (2007) vol. 75 p. 33814

Invariant polarimetric contrast parameters of light with Gaussian fluctuations in three dimensions.

PubMed

Réfrégier, Philippe; Roche, Muriel; Goudail, François

2006-01-01

We propose a rigorous definition of the minimal set of parameters that characterize the difference between two partially polarized states of light whose electric fields vary in three dimensions with Gaussian fluctuations. Although two such states are a priori defined by eighteen parameters, we demonstrate that the performance of processing tasks such as detection, localization, or segmentation of spatial or temporal polarization variations is uniquely determined by three scalar functions of these parameters. These functions define a "polarimetric contrast" that simplifies the analysis and the specification of processing techniques on polarimetric signals and images. This result can also be used to analyze the definition of the degree of polarization of a three-dimensional state of light with Gaussian fluctuations in comparison, with respect to its polarimetric contrast parameters, with a totally depolarized light. We show that these contrast parameters are a simple function of the degrees of polarization previously proposed by Barakat [Opt. Acta 30, 1171 (1983)] and Setälä et al. [Phys. Rev. Lett. 88, 123902 (2002)]. Finally, we analyze the dimension of the set of contrast parameters in different particular situations.

Nonequilibrium Green's functions theory for the alpha factor of quantum cascade lasers (Conference Presentation)

NASA Astrophysics Data System (ADS)

Pereira, Mauro F.; Winge, David O.; Wacker, Andreas; Jumpertz, Louise; Michel, Florian; Pawlus, Robert; Elsaesser, Wolfgang E.; Schires, Kevin; Carras, Mathieu; Grillot, Frédéric

2016-10-01

The linewidth of a conventional laser is due to fluctuations in the laser field due to spontaneous emission and described by the Schalow-Townes formula. In addition to that, in a semiconductor laser there is a contribution arising from fluctuations in the refractive index induced by carrier density fluctuations. The later are quantitatively described by the linewidth enhancement or alpha factor [C. H. Henry, IEEE J. Quantum Electron. 18 (2), 259 (1982), W. W. Chow, S. W. Koch and M. Sargent III, Semiconductor-Laser Physics, Springer-Verlag (1994), M.F. Pereira Jr et al, J. Opt. Soc. Am. B10, 765 (1993). In this paper we investigate the alpha factor of quantum cascade lasers under actual operating conditions using the Nonequilibrium Greens Functions approach [A. Wacker et a, IEEE Journal of Sel. Top. in Quantum Electron.,19 1200611, (2013), T. Schmielau and M.F. Pereira, Appl. Phys. Lett. 95 231111, (2009)]. The simulations are compared with recent results obtained with different optical feedback techniques [L. Jumpertz et al, AIP ADVANCES 6, 015212 (2016)].

DOE Office of Scientific and Technical Information (OSTI.GOV)

Michel, D. T.; Maximov, A. V.; Short, R. W.

The fraction of laser energy converted into hot electrons by the two-plasmon-decay instability is found to have different overlapped intensity thresholds for various configurations on the Omega Laser Facility [T. R. Boehly et al., Opt. Commun. 133, 495 (1997); J. H. Kelly et al., J. Phys. IV 133, 75 (2006)]. A factor-of-2 difference in the overlapped intensity threshold is observed between two- and four-beam configurations. The overlapped intensity threshold increases by a factor of 2 between the 4- and 18-beam configurations and by a factor of 3 between the 4- and 60-beam configurations. This is explained by a linear common-wavemore » model where multiple laser beams drive a common electron-plasma wave in a wavevector region that bisects the laser beams (resonant common-wave region in k-space). These experimental results indicate that the hot-electron threshold depends on the hydrodynamic parameters at the quarter-critical density surface, the configuration of the laser beams, and the sum of the intensity of the beams that share the same angle with the common-wave vector.« less

40 CFR 96.285 - CAIR opt-in permit contents.

Code of Federal Regulations, 2010 CFR

2010-07-01

... (CONTINUED) NOX BUDGET TRADING PROGRAM AND CAIR NOX AND SO2 TRADING PROGRAMS FOR STATE IMPLEMENTATION PLANS CAIR SO2 Opt-in Units § 96.285 CAIR opt-in permit contents. (a) Each CAIR opt-in permit will contain... SO2 emission rate under § 96.284(d); (5) A statement whether the unit is to be allocated CAIR SO2...

Assessment Opt-Out Policies: State Responses to Parent Pushback. ECS Education Trends

ERIC Educational Resources Information Center

Aragon, Stephanie; Rowland, Julie; Wixom, Micah Ann

2015-01-01

With new state assessments kicking into full swing across the country, schools are seeing more and more parents wanting to opt out their children. Determining whether states allow assessment opt-outs can be complex and is constantly evolving. In some states the answer is clear: State policies either allow or prohibit state assessment opt-outs, or…

[Bias of results in clinical research due to method of informed consent].

PubMed

Appels, C W Y

2007-03-24

Research ethics committees increasingly demand that investigators use an opt-in method (prior informed consent) to recruit their potential participants. Recent research has shown that opt-in systems of recruitment increase the response bias and reduce response rates. People willing to participate seem to find it burdensome to opt in. In contrast to this, public concern about an opt-out approach is minimal and will probably be outweighed by the potential harm caused by biased results from opt-in approaches. Concerns about protecting the rights of the individual should not override the importance of recruiting patients in medical research.

Participant recruitment in sensitive surveys: a comparative trial of ‘opt in’ versus ‘opt out’ approaches

PubMed Central

2013-01-01

Background Although in health services survey research we strive for a high response rate, this must be balanced against the need to recruit participants ethically and considerately, particularly in surveys with a sensitive nature. In survey research there are no established recommendations to guide recruitment approach and an ‘opt-in’ system that requires potential participants to request a copy of the questionnaire by returning a reply slip is frequently adopted. However, in observational research the risk to participants is lower than in clinical research and so some surveys have used an ‘opt-out’ system. The effect of this approach on response and distress is unknown. We sought to investigate this in a survey of end of life care completed by bereaved relatives. Methods Out of a sample of 1422 bereaved relatives we assigned potential participants to one of two study groups: an ‘opt in’ group (n=711) where a letter of invitation was issued with a reply slip to request a copy of the questionnaire; or an ‘opt out’ group (n=711) where the survey questionnaire was provided alongside the invitation letter. We assessed response and distress between groups. Results From a sample of 1422, 473 participants returned questionnaires. Response was higher in the ‘opt out’ group than in the ‘opt in’ group (40% compared to 26.4%: χ2 =29.79, p-value<.01), there were no differences in distress or complaints about the survey between groups, and assignment to the ‘opt out’ group was an independent predictor of response (OR=1.84, 95% CI: 1.45-2.34). Moreover, the ‘opt in’ group were more likely to decline to participate (χ2=28.60, p-value<.01) and there was a difference in the pattern of questionnaire responses between study groups. Conclusion Given that the ‘opt out’ method of recruitment is associated with a higher response than the ‘opt in’ method, seems to have no impact on complaints or distress about the survey, and there are differences in the patterns of responses between groups, the ‘opt out’ method could be recommended as the most efficient way to recruit into surveys, even in those with a sensitive nature. PMID:23311340

Endohedral metallofullerene Sc3NC@C84: a theoretical prediction.

PubMed

Wang, Dong-Lai; Xu, Hong-Liang; Su, Zhong-Min; Xin, Guang

2012-11-21

Very recently, two novel Sc(3)NC-based cluster fullerenes Sc(3)NC@C(80) (Wang et. al. J. Am. Chem. Soc. 2010, 132, 16362) and Sc(3)NC@C(78) (Wu et. al. J. Phys. Chem. C 2011, 115, 23755) were prepared and characterized, respectively. Inspired by these findings, the possibility of encapsulating Sc(3)NC cluster in the C(84) fullerene is performed using density functional theory (DFT). Firstly, the isolated pentagon rule (IPR) D(2d) (23) C(84) fullerene is employed to encase the Sc(3)NC cluster: four possible endohedral metallofullerene isomers a-d are designed. The large binding energies (ranging from 163.7 to 210.0 kcal mol(-1)) indicate that the planar quinary cluster Sc(3)NC can be stably encapsulated in the C(84) (isomer 23) cage. Further, we consider the incorporation of Sc(3)NC into the non-IPR C(s) (51365) C(84) cage leading to isomer e and show the high stability of isomer e, which has a larger binding energy, larger HOMO-LUMO gap, higher adiabatic (vertical) ionization potential, and lower adiabatic (vertical) electron affinity than the former four Sc(3)NC@C(84) (isomer 23). Significantly, the predicted binding energy (294.2 kcal mol(-1)) of isomer e is even larger than that (289.2 and 277.7 kcal mol(-1), respectively) of the synthesized Sc(3)NC@C(80) and Sc(3)NC@C(78,) suggesting a considerable possibility for experimental realization. The (13)C NMR chemical shifts and Raman spectra of this a new endofullerene have been explored to assist future experimental characterization.

Dissociation free-energy profiles of specific and nonspecific DNA-protein complexes.

PubMed

Yonetani, Yoshiteru; Kono, Hidetoshi

2013-06-27

DNA-binding proteins recognize DNA sequences with at least two different binding modes: specific and nonspecific. Experimental structures of such complexes provide us a static view of the bindings. However, it is difficult to reveal further mechanisms of their target-site search and recognition only from static information because the transition process between the bound and unbound states is not clarified by static information. What is the difference between specific and nonspecific bindings? Here we performed adaptive biasing force molecular dynamics simulations with the specific and nonspecific structures of DNA-Lac repressor complexes to investigate the dissociation process. The resultant free-energy profiles showed that the specific complex has a sharp, deep well consistent with tight binding, whereas the nonspecific complex has a broad, shallow well consistent with loose binding. The difference in the well depth, ~5 kcal/mol, was in fair agreement with the experimentally obtained value and was found to mainly come from the protein conformational difference, particularly in the C-terminal tail. Also, the free-energy profiles were found to be correlated with changes in the number of protein-DNA contacts and that of surface water molecules. The derived protein spatial distributions around the DNA indicate that any large dissociation occurs rarely, regardless of the specific and nonspecific sites. Comparison of the free-energy barrier for sliding [~8.7 kcal/mol; Furini J. Phys. Chem. B 2010, 114, 2238] and that for dissociation (at least ~16 kcal/mol) calculated in this study suggests that sliding is much preferred to dissociation.

The effects of opt-out legislation on data collection and surveillance of birth defects by the New Hampshire Birth Conditions Program, New Hampshire, United States, 2007-2009.

PubMed

Gill, Simerpal; Miller, Stephanie; Broussard, Cheryl; Reefhuis, Jennita

2012-01-01

The New Hampshire Birth Conditions Program (NHBCP) is a population-based, active case ascertainment surveillance system that monitors the occurrence of 45 birth defects across the state. A 2008 law requires a new opt-out procedure whereby legal guardians can choose whether or not to have identifiable information retained in the NHBCP database. The purpose of this study was to determine the effects of implementing this opt-out legislation on data collection and surveillance of birth defects by the NHBCP. Using surveillance data collected following implementation of the opt out legislation for the period January 1, 2007, through December 31, 2009, 2 opt-out groups were created: the identifiable information retained (IIR) group, consisting of families who did not choose to opt out, and the de-identified information retained group (DIIR), consisting of those who either chose to opt out or were treated as opt-out birth defect cases because their opt-out package was undeliverable. Descriptive statistics were calculated for each group, and chi-square or Fisher's exact tests were used to compare the proportion of select sociodemographic and medical characteristics between the 2 opt-out groups. Of 776 infants, 120 (15.5%) fell into the DIIR group. Differences were observed by race/ethnicity (among non-Hispanic whites, 15% were in the DIIR group and among Hispanics, 33% were in the DIIR group; p=0.01) and by maternal age (among women 30-34 years of age, 11% were in the DIIR group, and among those 25 years of age or younger, 22% were in the DIIR group; p=0.05). Birth outcomes, payer source, county of residence, and common birth defect diagnoses did not differ between the opt-out groups. This study demonstrated that there were significant differences in race/ethnicity and maternal age between parents who had de-identified information included in the NHBCP compared with those who did not choose to opt out. Although the surveillance of birth defects is not affected, the opportunities for certain types of research will be limited.

Practical application of opt-out recruitment methods in two health services research studies.

PubMed

Miller, Christopher J; Burgess, James F; Fischer, Ellen P; Hodges, Deborah J; Belanger, Lindsay K; Lipschitz, Jessica M; Easley, Siena R; Koenig, Christopher J; Stanley, Regina L; Pyne, Jeffrey M

2017-04-14

Participant recruitment is an ongoing challenge in health research. Recruitment may be especially difficult for studies of access to health care because, even among those who are in care, people using services least often also may be hardest to contact and recruit. Opt-out recruitment methods (in which potential participants are given the opportunity to decline further contact about the study (opt out) following an initial mailing, and are then contacted directly if they have not opted out within a specified period) can be used for such studies. However, there is a dearth of literature on the effort needed for effective opt-out recruitment. In this paper we describe opt-out recruitment procedures for two studies on access to health care within the U.S. Department of Veterans Affairs. We report resource requirements for recruitment efforts (number of opt-out packets mailed and number of phone calls made). We also compare the characteristics of study participants to potential participants via t-tests, Fisher's exact tests, and chi-squared tests. Recruitment rates for our two studies were 12 and 21%, respectively. Across multiple study sites, we had to send between 4.3 and 9.2 opt-out packets to recruit one participant. The number of phone calls required to arrive at a final status for each potentially eligible Veteran (i.e. study participation or the termination of recruitment efforts) were 2.9 and 6.1 in the two studies, respectively. Study participants differed as expected from the population of potentially eligible Veterans based on planned oversampling of certain subpopulations. The final samples of participants did not differ statistically from those who were mailed opt-out packets, with one exception: in one of our two studies, participants had higher rates of mental health service use in the past year than did those mailed opt-out packets (64 vs. 47%). Our results emphasize the practicality of using opt-out methods for studies of access to health care. Despite the benefits of these methods, opt-out alone may be insufficient to eliminate non-response bias on key variables. Researchers will need to balance considerations of sample representativeness and feasibility when designing studies investigating access to care.

The Rotation-Torsion Spectrum of CH_2DOH

NASA Astrophysics Data System (ADS)

Hilali, A. El; Coudert, L. H.; Margulès, L.; Motiyenko, R.; Klee, S.

2010-06-01

Due to the asymmetry of the CH_2D group, the internal rotation problem in the partially deuterated species of methanol CH_2DOH is a complicated one as, unlike in the normal species CH_3OH, the inertia tensor depends on the angle of internal rotation. The CH_2DOH species also displays a dense far infrared torsional spectrum difficult to assign. Recently 38 torsional subbands of CH_2DOH have been identified, but for most of them there is neither an assignment nor an analysis of their rotational structure. In this paper an analysis of the rotation-torsion spectrum of CH_2DOH will be presented. The rotational structure of 23 torsional subbands have been assigned. These subbands are Δ v_t &ge 1 perpendicular subbands with a value of v'_t up to 10b and values of K' and K'' ranging from 0 to 9. For all subbands, the Q-branch was assigned, for 3 subbands, the R- and P-branches could also be found. The results of the rotational analysis with an expansion in J(J+1) of the new subbands and of already observed ones will be presented. When available, microwave lines within the lower torsional level, recorded in this work or already measured, were added to the data set. A theoretical approach aimed at calculating the rotation-torsion energy levels has also been developed. It is based on an expansion in terms of rotation-torsion operators with C_s symmetry and accounts for the dependence of the inertia tensor on the angle of internal rotation. This approach will be used to carry out a preliminary global analyses of the wavenumbers and of the frequencies. Lauvergnat, Coudert, Klee, and Smirnov, J. Mol. Spec. 256 (2009) 204. Quade, Liu, Mukhopadhyay, and Su, J. Mol. Spec. 192 (1998) 378; Mukhopadhyay, J. Mol. Struct. 695-696 (2004) 357. Liu and Quade, J. Mol. Spec. 146 (1991) 252 Mukhopadhyay et al., J. Chem. Phys. 116 (2002) 3710.

American Telemedicine Association

MedlinePlus

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The impact of direct and extra billing for medical services: evidence from a natural experiment in British Columbia.

PubMed

Epp, M J; Vining, A R; Collins-Dodd, C; Love, E

2000-09-01

This paper examines the impact of direct and extra billing on patient demand for medical services as well as physicians' responses to changing patient demand. These issues are examined in the context of a "natural experiment" in British Columbia, Canada where, in 1992, 81 general practitioners and specialists "opted-out" of the provincial Medical Services Plan (MSP) and began direct and extra billing their patients. These opted-out physicians are compared to a matched sample of physicians who remained within the MSP. Switching costs for patients were relatively low because of the availability of non-direct/extra billing physicians. The data consists of the more than 140,000 patient visit claims over a 2-year time period, one year immediately prior to the opting-out date and one year immediately following. The results of this study show that, on average, female visits to opted-out general practitioners (GPs) dropped approx. 9% after direct/extra billing. There was no concurrent drop for male patient visits. On average, patient visits to opted-out specialists dropped approx. 6%. Within the observed timeframe, opted-out physicians' billing patterns changed; somewhat offsetting this demand decrease. On average, opted-out GPs' payments per remaining patient increased by 10% following direct/extra billing (the post period), while opted-out specialists' payments per patient increased by 7%. There were no corresponding changes in payments per patient for the control group of physicians who remained opted-in.

Evaluation of Mycology Laboratory Proficiency Testing

PubMed Central

Reilly, Andrew A.; Salkin, Ira F.; McGinnis, Michael R.; Gromadzki, Sally; Pasarell, Lester; Kemna, Maggi; Higgins, Nancy; Salfinger, Max

1999-01-01

Changes over the last decade in overt proficiency testing (OPT) regulations have been ostensibly directed at improving laboratory performance on patient samples. However, the overt (unblinded) format of the tests and regulatory penalties associated with incorrect values allow and encourage laboratorians to take extra precautions with OPT analytes. As a result OPT may measure optimal laboratory performance instead of the intended target of typical performance attained during routine patient testing. This study addresses this issue by evaluating medical mycology OPT and comparing its fungal specimen identification error rates to those obtained in a covert (blinded) proficiency testing (CPT) program. Identifications from 188 laboratories participating in the New York State mycology OPT from 1982 to 1994 were compared with the identifications of the same fungi recovered from patient specimens in 1989 and 1994 as part of the routine procedures of 88 of these laboratories. The consistency in the identification of OPT specimens was sufficient to make accurate predictions of OPT error rates. However, while the error rates in OPT and CPT were similar for Candida albicans, significantly higher error rates were found in CPT for Candida tropicalis, Candida glabrata, and other common pathogenic fungi. These differences may, in part, be due to OPT’s use of ideal organism representatives cultured under optimum growth conditions. This difference, as well as the organism-dependent error rate differences, reflects the limitations of OPT as a means of assessing the quality of routine laboratory performance in medical mycology. PMID:10364601

Collision-induced dipoles and polarizabilities of pairs of hydrogen molecules: Ab initio calculations and results from spherical tensor analysis

NASA Astrophysics Data System (ADS)

Li, Xiaoping; Harrison, James F.; Gustafsson, Magnus; Wang, Fei; Abel, Martin; Frommhold, Lothar; Hunt, Katharine L. C.

2012-12-01

New ab initio results are reported for the interaction-induced changes in the dipole moments and polarizabilities of pairs of hydrogen molecules, computed using finite-field coupled-cluster methods in MOLPRO 2000 and GAMESS, with an aug-cc-pV5Z (spdf) basis set. Earlier work by X. Li, C. Ahuja, J. F. Harrison, and K. L. C. Hunt, J. Chem. Phys. 126, 214302 (2007), on collision-induced polarizabilities Δα has been extended with 170 additional geometrical configurations of the H2 pairs. In calculations of Δα, we have used a "random field" technique, with up to 120 different field strengths, having components that range from 0.001 to 0.01 a.u. Numerical tests show that the pair dipoles Δμ can be obtained accurately from calculations limited to 6 values of the field in each direction, so this approach has been used to compute Δμ by X. Li, K. L. C. Hunt, F. Wang, M. Abel, and L. Frommhold, Int. J. Spectroscopy 2010, 371201 (2010). We have evaluated the collision-induced dipoles of H2 pairs for 28 combinations of bond lengths (ranging from 0.942 a.u. to 2.801 a.u.), 7 intermolecular separations R, and 17 different relative orientations. In our work on Δα, the bond lengths are fixed at 1.449 a.u. Our results agree well with the previous ab initio work of W. Meyer, A. Borysow, and L. Frommhold, Phys. Rev. A 40, 6931 (1989), and of Y. Fu, C. G. Zheng and A. Borysow, J. Quant. Spectroscopy and Rad. Transfer, 67, 303 (2000)-where those data exist-for Δμ of H2 pairs. For Δα, our results agree well with the CCSD(T) results obtained by G. Maroulis, J. Phys. Chem. A 104, 4772 (2000) for two pair orientations and fixed R. The pair polarizability anisotropies also agree well with the small-basis self-consistent field results of D. G. Bounds, Mol. Phys. 38, 2099 (1979), although the trace of the polarizability differs by factors of 2 or more from Bounds' results. We have determined the expansion coefficients for Δμ and Δα, expressed as series in the spherical harmonics of the orientation angles of the intermolecular vector and of unit vectors along the molecular axes. The leading coefficients converge at long range to the predictions from perturbation theory, derived by J. E. Bohr and K. L. C. Hunt, J. Chem. Phys. 87, 3821 (1987); T. Bancewicz, W. G.az, and S. Kielich, Chem. Phys. 128, 321 (1988); and X. Li and K. L. C. Hunt, J. Chem. Phys. 100, 7875 (1994); ibid, 9276 (1994). Based on our results for Δμ, we find excellent agreement for the binary rototranslational absorption spectrum of H2 at 297.5 K as calculated by X. Li, K. L. C. Hunt, F. Wang, M. Abel, and L. Frommhold, Int. J. Spectroscopy 2010, 371201 (2010) and as determined experimentally by G. Bachet, E. R. Cohen, P. Dore, and G. Birnbaum, Can. J. Phys. 61, 591 (1983), out to ˜1500 cm-1. We have also calculated the vibrational spectra out to 20,000 cm-1, at T = 600 K, 1000 K, and 2000 K, for which there are no experimental data. We are currently working to extend the temperature range in the calculations to 7000 K, for application in modeling the spectra of cool white dwarf stars. We have used the results for Δα to calculate collision-induced rototranslational Raman spectra for H2 pairs [M. Gustafsson, L. Frommhold, X. Li, and K. L. C. Hunt, J. Chem. Phys. 130, 164314 (2009)]. Experimental results for the Raman spectra have been reported by U. Bafile, M. Zoppi, F. Barocchi, M. S. Brown, and L. Frommhold, Phys. Rev. A 40, 1654 (1989); U. Bafile, L. Ulivi, M. Zoppi, F. Barocchi, M. Moraldi, and A. Borysow, Phys. Rev. A 42, 6916 (1990); and M. S. Brown, S.-K. Wang, and L. Frommhold, Phys. Rev. A 40, 2276 (1989). Agreement between our calculations and experiment is good for both the polarized and depolarized spectra, with the remaining discrepancies probably attributable to the difference between the static (calculated) and frequency-dependent (experimental) values of Δα.

40 CFR Appendix A to Subpart IIIi... - States With Approved State Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in...

Code of Federal Regulations, 2010 CFR

2010-07-01

... Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in Units A Appendix A to Subpart IIII of Part...) FEDERAL NOX BUDGET TRADING PROGRAM AND CAIR NOX AND SO2 TRADING PROGRAMS CAIR NOX Ozone Season Opt-in... Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in Units 1. The following States have State...

40 CFR Appendix A to Subpart IIIi... - States With Approved State Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in...

Code of Federal Regulations, 2014 CFR

2014-07-01

... Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in Units A Appendix A to Subpart IIII of Part...) FEDERAL NOX BUDGET TRADING PROGRAM AND CAIR NOX AND SO2 TRADING PROGRAMS CAIR NOX Ozone Season Opt-in... Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in Units 1. The following States have State...

40 CFR Appendix A to Subpart IIIi... - States With Approved State Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in...

Code of Federal Regulations, 2012 CFR

2012-07-01

... Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in Units A Appendix A to Subpart IIII of Part...) FEDERAL NOX BUDGET TRADING PROGRAM AND CAIR NOX AND SO2 TRADING PROGRAMS CAIR NOX Ozone Season Opt-in... Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in Units 1. The following States have State...

40 CFR Appendix A to Subpart IIIi... - States With Approved State Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in...

Code of Federal Regulations, 2013 CFR

2013-07-01

... Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in Units A Appendix A to Subpart IIII of Part...) FEDERAL NOX BUDGET TRADING PROGRAM AND CAIR NOX AND SO2 TRADING PROGRAMS CAIR NOX Ozone Season Opt-in... Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in Units 1. The following States have State...

40 CFR Appendix A to Subpart IIIi... - States With Approved State Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in...

Code of Federal Regulations, 2011 CFR

2011-07-01

... Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in Units A Appendix A to Subpart IIII of Part...) FEDERAL NOX BUDGET TRADING PROGRAM AND CAIR NOX AND SO2 TRADING PROGRAMS CAIR NOX Ozone Season Opt-in... Implementation Plan Revisions Concerning CAIR NOX Ozone Season Opt-in Units 1. The following States have State...

12 CFR Appendix C to Part 571 - Model Forms for Opt-Out Notices

Code of Federal Regulations, 2014 CFR

2014-01-01

... 12 Banks and Banking 6 2014-01-01 2012-01-01 true Model Forms for Opt-Out Notices C Appendix C to... REPORTING Pt. 571, App. C Appendix C to Part 571—Model Forms for Opt-Out Notices a. Although use of the... comply with § 571.23(a)(2) of this part. C-1Model Form for Initial Opt-out Notice (Single-Affiliate...

12 CFR Appendix C to Part 571 - Model Forms for Opt-Out Notices

Code of Federal Regulations, 2011 CFR

2011-01-01

... 12 Banks and Banking 5 2011-01-01 2011-01-01 false Model Forms for Opt-Out Notices C Appendix C to... REPORTING Pt. 571, App. C Appendix C to Part 571—Model Forms for Opt-Out Notices a. Although use of the... comply with § 571.23(a)(2) of this part. C-1Model Form for Initial Opt-out Notice (Single-Affiliate...

12 CFR Appendix C to Part 717 - Model Forms for Opt-Out Notices

Code of Federal Regulations, 2013 CFR

2013-01-01

... 12 Banks and Banking 7 2013-01-01 2013-01-01 false Model Forms for Opt-Out Notices C Appendix C to... FAIR CREDIT REPORTING Pt. 717, App. C Appendix C to Part 717—Model Forms for Opt-Out Notices a... the treatment of opt-outs by joint consumers to comply with § 717.23(a)(2) of this part. C-1Model Form...

12 CFR Appendix C to Part 571 - Model Forms for Opt-Out Notices

Code of Federal Regulations, 2013 CFR

2013-01-01

... 12 Banks and Banking 6 2013-01-01 2012-01-01 true Model Forms for Opt-Out Notices C Appendix C to... REPORTING Pt. 571, App. C Appendix C to Part 571—Model Forms for Opt-Out Notices a. Although use of the... comply with § 571.23(a)(2) of this part. C-1Model Form for Initial Opt-out Notice (Single-Affiliate...

12 CFR Appendix C to Part 41 - Model Forms for Opt-Out Notices

Code of Federal Regulations, 2012 CFR

2012-01-01

... 12 Banks and Banking 1 2012-01-01 2012-01-01 false Model Forms for Opt-Out Notices C Appendix C to... Pt. 41, App. C Appendix C to Part 41—Model Forms for Opt-Out Notices a. Although use of the model... comply with § 41.23(a)(2) of this part. C-1 Model Form for Initial Opt-out Notice (Single-Affiliate...

12 CFR Appendix C to Part 222 - Model Forms for Opt-Out Notices

Code of Federal Regulations, 2011 CFR

2011-01-01

... 12 Banks and Banking 3 2011-01-01 2011-01-01 false Model Forms for Opt-Out Notices C Appendix C to... SYSTEM FAIR CREDIT REPORTING (REGULATION V) Pt. 222, App. C Appendix C to Part 222—Model Forms for Opt... of opt-outs by joint consumers to comply with § 222.23(a)(2) of this part. C-1Model Form for Initial...

12 CFR Appendix C to Part 717 - Model Forms for Opt-Out Notices

Code of Federal Regulations, 2011 CFR

2011-01-01

... 12 Banks and Banking 6 2011-01-01 2011-01-01 false Model Forms for Opt-Out Notices C Appendix C to... FAIR CREDIT REPORTING Pt. 717, App. C Appendix C to Part 717—Model Forms for Opt-Out Notices a... the treatment of opt-outs by joint consumers to comply with § 717.23(a)(2) of this part. C-1Model Form...

12 CFR Appendix C to Part 41 - Model Forms for Opt-Out Notices

Code of Federal Regulations, 2010 CFR

2010-01-01

... 12 Banks and Banking 1 2010-01-01 2010-01-01 false Model Forms for Opt-Out Notices C Appendix C to... Pt. 41, App. C Appendix C to Part 41—Model Forms for Opt-Out Notices a. Although use of the model... comply with § 41.23(a)(2) of this part. C-1 Model Form for Initial Opt-out Notice (Single-Affiliate...

17 CFR 162.8 - Acceptable delivery methods of opt-out notices.

Code of Federal Regulations, 2012 CFR

2012-04-01

... COMMISSION PROTECTION OF CONSUMER INFORMATION UNDER THE FAIR CREDIT REPORTING ACT Business Affiliate Marketing Rules § 162.8 Acceptable delivery methods of opt-out notices. (a) In general. The opt-out notice...

17 CFR 162.8 - Acceptable delivery methods of opt-out notices.

Code of Federal Regulations, 2013 CFR

2013-04-01

... COMMISSION PROTECTION OF CONSUMER INFORMATION UNDER THE FAIR CREDIT REPORTING ACT Business Affiliate Marketing Rules § 162.8 Acceptable delivery methods of opt-out notices. (a) In general. The opt-out notice...

A modified potential for HO2 with spectroscopic accuracy

NASA Astrophysics Data System (ADS)

Brandão, João; Rio, Carolina M. A.; Tennyson, Jonathan

2009-04-01

Seven ground state potential energy surfaces for the hydroperoxyl radical are compared. The potentials were determined from either high-quality ab initio calculations, fits to spectroscopic data, or a combination of the two approaches. Vibration-rotation calculations are performed on each potential and the results compared with experiment. None of the available potentials is entirely satisfactory although the best spectroscopic results are obtained using the Morse oscillator rigid bender internal dynamics potential [Bunker et al., J. Mol. Spectrosc. 155, 44 (1992)]. We present modifications of the double many-body expansion IV potential of Pastrana et al. [J. Chem. Phys. 94, 8093 (1990)]. These new potentials reproduce the observed vibrational levels and observed vibrational levels and rotational constants, respectively, while preserving the good global properties of the original potential.

In situ x-ray diffraction measurements of the capillary fountain jet produced via ultrasonic atomization.

PubMed

Yano, Yohko F; Douguchi, Junya; Kumagai, Atsushi; Iijima, Takao; Tomida, Yukinobu; Miyamoto, Toshiaki; Matsuura, Kazuo

2006-11-07

In situ x-ray diffraction measurements were carried out for investigating the liquid structure in the ultrasonic fountain jet to consider the mechanism of the "ultrasonic ethanol separation" reported by Sato et al. [J. Chem. Phys. 114, 2382 (2001)]. For pure liquids (water and ethanol), it was found that the high frequency ultrasound does not affect the liquid structure microscopically. For the 20 mol % ethanol-water mixture, the estimated ethanol mole fraction in the ultrasonic fountain jet by using the position of the main maximum in the x-ray diffraction profile coincided with that in the reservoir. This result suggests that the ethanol separation is not caused by any distorted liquid structure under the ultrasound irradiation and occurs when or after the generation of the liquid droplet mist.

In situ x-ray diffraction measurements of the capillary fountain jet produced via ultrasonic atomization

NASA Astrophysics Data System (ADS)

Yano, Yohko F.; Douguchi, Junya; Kumagai, Atsushi; Iijima, Takao; Tomida, Yukinobu; Miyamoto, Toshiaki; Matsuura, Kazuo

2006-11-01

In situ x-ray diffraction measurements were carried out for investigating the liquid structure in the ultrasonic fountain jet to consider the mechanism of the "ultrasonic ethanol separation" reported by Sato et al. [J. Chem. Phys. 114, 2382 (2001)]. For pure liquids (water and ethanol), it was found that the high frequency ultrasound does not affect the liquid structure microscopically. For the 20mol% ethanol-water mixture, the estimated ethanol mole fraction in the ultrasonic fountain jet by using the position of the main maximum in the x-ray diffraction profile coincided with that in the reservoir. This result suggests that the ethanol separation is not caused by any distorted liquid structure under the ultrasound irradiation and occurs when or after the generation of the liquid droplet mist.

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies.

PubMed

Hansen, Katja; Montavon, Grégoire; Biegler, Franziska; Fazli, Siamac; Rupp, Matthias; Scheffler, Matthias; von Lilienfeld, O Anatole; Tkatchenko, Alexandre; Müller, Klaus-Robert

2013-08-13

The accurate and reliable prediction of properties of molecules typically requires computationally intensive quantum-chemical calculations. Recently, machine learning techniques applied to ab initio calculations have been proposed as an efficient approach for describing the energies of molecules in their given ground-state structure throughout chemical compound space (Rupp et al. Phys. Rev. Lett. 2012, 108, 058301). In this paper we outline a number of established machine learning techniques and investigate the influence of the molecular representation on the methods performance. The best methods achieve prediction errors of 3 kcal/mol for the atomization energies of a wide variety of molecules. Rationales for this performance improvement are given together with pitfalls and challenges when applying machine learning approaches to the prediction of quantum-mechanical observables.

40 CFR 74.14 - Opt-in permit process.

Code of Federal Regulations, 2012 CFR

2012-07-01

... combustion or process source withdraws its application, in order to re-apply, it must submit a new opt-in...) [Reserved] (d) Entry into Acid Rain Program—(1) Effective date. The effective date of the opt-in permit...

40 CFR Appendix A to Subpart III... - States With Approved State Implementation Plan Revisions Concerning CAIR SO2 Opt-In Units

Code of Federal Regulations, 2010 CFR

2010-07-01

... Implementation Plan Revisions Concerning CAIR SO2 Opt-In Units A Appendix A to Subpart III of Part 97 Protection... BUDGET TRADING PROGRAM AND CAIR NOX AND SO2 TRADING PROGRAMS CAIR SO2 Opt-in Units Pt. 97, Subpt. III... Concerning CAIR SO2 Opt-In Units 1. The following States have State Implementation Plan revisions under § 51...

Patient choice in opt-in, active choice, and opt-out HIV screening: randomized clinical trial.

PubMed

Montoy, Juan Carlos C; Dow, William H; Kaplan, Beth C

2016-01-19

What is the effect of default test offers--opt-in, opt-out, and active choice--on the likelihood of acceptance of an HIV test among patients receiving care in an emergency department? This was a randomized clinical trial conducted in the emergency department of an urban teaching hospital and regional trauma center. Patients aged 13-64 years were randomized to opt-in, opt-out, and active choice HIV test offers. The primary outcome was HIV test acceptance percentage. The Denver Risk Score was used to categorize patients as being at low, intermediate, or high risk of HIV infection. 38.0% (611/1607) of patients in the opt-in testing group accepted an HIV test, compared with 51.3% (815/1628) in the active choice arm (difference 13.3%, 95% confidence interval 9.8% to 16.7%) and 65.9% (1031/1565) in the opt-out arm (difference 27.9%, 24.4% to 31.3%). Compared with active choice testing, opt-out testing led to a 14.6 (11.1 to 18.1) percentage point increase in test acceptance. Patients identified as being at intermediate and high risk were more likely to accept testing than were those at low risk in all arms (difference 6.4% (3.4% to 9.3%) for intermediate and 8.3% (3.3% to 13.4%) for high risk). The opt-out effect was significantly smaller among those reporting high risk behaviors, but the active choice effect did not significantly vary by level of reported risk behavior. Patients consented to inclusion in the study after being offered an HIV test, and inclusion varied slightly by treatment assignment. The study took place at a single county hospital in a city that is somewhat unique with respect to HIV testing; although the test acceptance percentages themselves might vary, a different pattern for opt-in versus active choice versus opt-out test schemes would not be expected. Active choice is a distinct test regimen, with test acceptance patterns that may best approximate patients' true preferences. Opt-out regimens can substantially increase HIV testing, and opt-in schemes may reduce testing, compared with active choice testing. This study was supported by grant NIA 1RC4AG039078 from the National Institute on Aging. The full dataset is available from the corresponding author. Consent for data sharing was not obtained, but the data are anonymized and risk of identification is low.Trial registration Clinical trials NCT01377857. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

Patient choice in opt-in, active choice, and opt-out HIV screening: randomized clinical trial

PubMed Central

Dow, William H; Kaplan, Beth C

2016-01-01

Study question What is the effect of default test offers—opt-in, opt-out, and active choice—on the likelihood of acceptance of an HIV test among patients receiving care in an emergency department? Methods This was a randomized clinical trial conducted in the emergency department of an urban teaching hospital and regional trauma center. Patients aged 13-64 years were randomized to opt-in, opt-out, and active choice HIV test offers. The primary outcome was HIV test acceptance percentage. The Denver Risk Score was used to categorize patients as being at low, intermediate, or high risk of HIV infection. Study answer and limitations 38.0% (611/1607) of patients in the opt-in testing group accepted an HIV test, compared with 51.3% (815/1628) in the active choice arm (difference 13.3%, 95% confidence interval 9.8% to 16.7%) and 65.9% (1031/1565) in the opt-out arm (difference 27.9%, 24.4% to 31.3%). Compared with active choice testing, opt-out testing led to a 14.6 (11.1 to 18.1) percentage point increase in test acceptance. Patients identified as being at intermediate and high risk were more likely to accept testing than were those at low risk in all arms (difference 6.4% (3.4% to 9.3%) for intermediate and 8.3% (3.3% to 13.4%) for high risk). The opt-out effect was significantly smaller among those reporting high risk behaviors, but the active choice effect did not significantly vary by level of reported risk behavior. Patients consented to inclusion in the study after being offered an HIV test, and inclusion varied slightly by treatment assignment. The study took place at a single county hospital in a city that is somewhat unique with respect to HIV testing; although the test acceptance percentages themselves might vary, a different pattern for opt-in versus active choice versus opt-out test schemes would not be expected. What this paper adds Active choice is a distinct test regimen, with test acceptance patterns that may best approximate patients’ true preferences. Opt-out regimens can substantially increase HIV testing, and opt-in schemes may reduce testing, compared with active choice testing. Funding, competing interests, data sharing This study was supported by grant NIA 1RC4AG039078 from the National Institute on Aging. The full dataset is available from the corresponding author. Consent for data sharing was not obtained, but the data are anonymized and risk of identification is low. Trial registration Clinical trials NCT01377857. PMID:26786744

[Preparation of ondansetron hydrochloride osmotic pump tablets and their in vitro drug release].

PubMed

Zheng, Hang-sheng; Bi, Dian-zhou

2005-12-01

To prepare ondansetron hydrochloride osmotic pump tablets (OND-OPT) and investigate their in vitro drug release behavior. OND-OPT were prepared with a single punch press and pan coating technique. Osmotic active agents and plasticizer of coating film were chosen by drug release tests. The effects of the number, position and direction of drug release orifice on release behavior were investigated. The relation between drug release duration and thickness of coating film, PEG content of coating film and size of drug release orifice was established by uniform design experiment. The surface morphological change of coating film before and after drug release test was observed by scanning electron microscopy. The osmotic pumping release mechanism of OND-OPT was confirmed by drug release test with high osmotic pressure medium. Lactose-mannitol (1:2) was chosen as osmotic active agents and PEG400 as plasticizer of coating film. The direction of drug release orifice had great effect on the drug release of OND-OPT without HPMC, and had no effect on the drug release of OND-OPT with HPMC. The OND-OPT with one drug release orifice at the centre of the coating film on one surface of tablet released their drug with little fluctuation. The drug release duration of OND-OPT correlated with thickness of coating film and PEG content of coating film, and didn't correlate significantly with the size of drug release orifice. OND-OPT released their drug with osmotic pumping mechanism predominantly. OND-OPT are able to realize ideal controlled drug release.

A Compendium of Position Papers from the Workshop on Architectures for Free Space Digital Optical Computing Held in Vail, Colorado on 28-30 January 1991

DTIC Science & Technology

1991-11-24

Opt. 25, 3078 (1986). [4] P. S. Guilfoyle and W. I. Wiley, AppL Opt. 27, 1661 (1987). (51 Y. Li, A. Kostrzewski, D. H. Kim, and G. Eichmann , Opt. Lett...13, 895 (1988). (61 M. J. Murdocca, Ph.D. thesis (State University of New Jersey, 1988). [7] Y. Li, D. H. Kim, A. Kostrzewski, and G. Eichmann , Opt

New Accurate Wavenumbers of H35Cl^+ and H37Cl^+ Rovibrational Transitions in the v=0-1 Band of the ^2Π State.

NASA Astrophysics Data System (ADS)

Domenech, Jose Luis; Cueto, Maite; Herrero, Victor Jose; Tanarro, Isabel; Cernicharo, Jose; Drouin, Brian

2015-06-01

HCl^+ is a key intermediate in the interstellar chemistry of chlorine. It has been recently identified in space from Herschel's spectra and it has also been detected in the laboratory through its optical emission, infrared and mm-wave spectra. Now that Hershchel is decomissioned, further astrophysical studies on this radical ion will likely rely on ground-based observations in the mid-infrared. We have used a difference frequency laser spectrometer coupled to a hollow cathode discharge to measure the absorption spectrum of H35Cl^+ and H37Cl^+ in the v=0-1 band of the ^2Π state with Dopppler limited resolution. The accuracy of the individual measurements (˜ 10 MHz (3σ)) relies on a solid state wavemeter referenced to an iodine-stabilized Ar^+ laser. The new data are being fit using the CALPGM software from JPL, and the current status will be presented. M. De Luca et al., Astrophys. J. Lett. 751, L37 (2012) W. D. Sheasley and C. W. Mathews, J. Mol. Spectrosc. 47, 420 (1973) P. B. Davies, P. A. Hamilton, B. A. Johnson, Mol. Phys. 57, 217 (1986) H. Gupta, B. J. Drouin, and J. C. Pearson, Astrophys. J. Lett. 751, L37 (2012)

Extension of Stay of the RFG Program: parts of NY, PA, and ME

EPA Pesticide Factsheets

EPA is extending the previous temporary stay of the reformulated gasoline program requirements in nine opt in counties in New York, in twenty-eight opt-in counties in Pennsylvania and in two opt-in counties in Maine.

Noise-Immune Cavity-Enhanced Optical Frequency Comb Spectroscopy

NASA Astrophysics Data System (ADS)

Rutkowski, Lucile; Khodabakhsh, Amir; Johanssson, Alexandra C.; Foltynowicz, Aleksandra

2015-06-01

We present noise-immune cavity-enhanced optical frequency comb spectroscopy (NICE-OFCS), a recently developed technique for sensitive, broadband, and high resolution spectroscopy. In NICE-OFCS an optical frequency comb (OFC) is locked to a high finesse cavity and phase-modulated at a frequency precisely equal to (a multiple of) the cavity free spectral range. Since each comb line and sideband is transmitted through a separate cavity mode in exactly the same way, any residual frequency noise on the OFC relative to the cavity affects each component in an identical manner. The transmitted intensity contains a beat signal at the modulation frequency that is immune to frequency-to-amplitude noise conversion by the cavity, in a way similar to continuous wave noise-immune cavity-enhanced optical heterodyne molecular spectroscopy (NICE-OHMS). The light transmitted through the cavity is detected with a fast-scanning Fourier-transform spectrometer (FTS) and the NICE-OFCS signal is obtained by fast Fourier transform of the synchronously demodulated interferogram. Our NICE-OFCS system is based on an Er:fiber femtosecond laser locked to a cavity with a finesse of ˜9000 and a fast-scanning FTS equipped with a high-bandwidth commercial detector. We measured NICE-OFCS signals from the 3νb{1}+νb{3} overtone band of CO_2 around 1.57 μm and achieved absorption sensitivity 6.4×10-11cm-1 Hz-1/2 per spectral element, corresponding to a minimum detectable CO_2 concentration of 25 ppb after 330 s integration time. We will describe the principles of the technique and its technical implementation, and discuss the spectral lineshapes of the NICE-OFCS signals. A. Khodabakhsh, C. Abd Alrahman, and A. Foltynowicz, Opt. Lett. 39, 5034-5037 (2014). J. Ye, L. S. Ma, and J. L. Hall, J. Opt. Soc. Am. B 15, 6-15 (1998). A. Khodabakhsh, A. C. Johansson, and A. Foltynowicz, Appl. Phys. B (2015) doi:10.1007/s00340-015-6010-7.

Diffuse reflectance relations based on diffusion dipole theory for large absorption and reduced scattering

NASA Astrophysics Data System (ADS)

Bremmer, Rolf H.; van Gemert, Martin J. C.; Faber, Dirk J.; van Leeuwen, Ton G.; Aalders, Maurice C. G.

2013-08-01

Diffuse reflectance spectra are used to determine the optical properties of biological samples. In medicine and forensic science, the turbid objects under study often possess large absorption and/or scattering properties. However, data analysis is frequently based on the diffusion approximation to the radiative transfer equation, implying that it is limited to tissues where the reduced scattering coefficient dominates over the absorption coefficient. Nevertheless, up to absorption coefficients of 20 m at reduced scattering coefficients of 1 and 11.5 mm-1, we observed excellent agreement (r2=0.994) between reflectance measurements of phantoms and the diffuse reflectance equation proposed by Zonios et al. [Appl. Opt. 38, 6628-6637 (1999)], derived as an approximation to one of the diffusion dipole equations of Farrell et al. [Med. Phys. 19, 879-888 (1992)]. However, two parameters were fitted to all phantom experiments, including strongly absorbing samples, implying that the reflectance equation differs from diffusion theory. Yet, the exact diffusion dipole approximation at high reduced scattering and absorption also showed agreement with the phantom measurements. The mathematical structure of the diffuse reflectance relation used, derived by Zonios et al. [Appl. Opt. 38, 6628-6637 (1999)], explains this observation. In conclusion, diffuse reflectance relations derived as an approximation to the diffusion dipole theory of Farrell et al. can analyze reflectance ratios accurately, even for much larger absorption than reduced scattering coefficients. This allows calibration of fiber-probe set-ups so that the object's diffuse reflectance can be related to its absorption even when large. These findings will greatly expand the application of diffuse reflection spectroscopy. In medicine, it may allow the use of blue/green wavelengths and measurements on whole blood, and in forensic science, it may allow inclusion of objects such as blood stains and cloth at crime scenes.

Glutathione Utilization by Candida albicans Requires a Functional Glutathione Degradation (DUG) Pathway and OPT7, an Unusual Member of the Oligopeptide Transporter Family

PubMed Central

Desai, Prashant Ramesh; Thakur, Anil; Ganguli, Dwaipayan; Paul, Sanjoy; Morschhäuser, Joachim; Bachhawat, Anand K.

2011-01-01

Candida albicans lacks the ability to survive within its mammalian host in the absence of endogenous glutathione biosynthesis. To examine the ability of this yeast to utilize exogenous glutathione, we exploited the organic sulfur auxotrophy of C. albicans met15Δ strains. We observed that glutathione is utilized efficiently by the alternative pathway of glutathione degradation (DUG pathway). The major oligopeptide transporters OPT1–OPT5 of C. albicans that were most similar to the known yeast glutathione transporters were not found to contribute to glutathione transport to any significant extent. A genomic library approach to identify the glutathione transporter of C. albicans yielded OPT7 as the primary glutathione transporter. Biochemical studies on OPT7 using radiolabeled GSH uptake revealed a Km of 205 μm, indicating that it was a high affinity glutathione transporter. OPT7 is unusual in several aspects. It is the most remote member to known yeast glutathione transporters, lacks the two highly conserved cysteines in the family that are known to be crucial in trafficking, and also has the ability to take up tripeptides. The transporter was regulated by sulfur sources in the medium. OPT7 orthologues were prevalent among many pathogenic yeasts and fungi and formed a distinct cluster quite remote from the Saccharomyces cerevisiae HGT1 glutathione transporter cluster. In vivo experiments using a systemic model of candidiasis failed to detect expression of OPT7 in vivo, and strains disrupted either in the degradation (dug3Δ) or transport (opt7Δ) of glutathione failed to show a defect in virulence. PMID:21994941

Dissenting from care.data: an analysis of opt-out forms.

PubMed

Vezyridis, Paraskevas; Timmons, Stephen

2016-12-01

Care.data was a programme of work led by NHS England for the extraction of patient-identifiable and coded information from general practitioner (GP) records for secondary uses. This study analyses the forms (on the websites of GP practices) which enabled patients to opt out. Theoretical sampling and summative content analysis were used to collect and analyse dissent forms used by patients to opt out from care. Domains included basic information about the programme, types of objections and personal details required for identification purposes. One hundred opt-out forms were analysed. Fifty-four forms mentioned that this programme was run by NHS England. 81 forms provided two types of objections to data-sharing, and 15 provided only one objection. Only 26 forms mentioned that direct care would not be affected and 32 that patients maintain their right to opt back anytime. All but one of the opt-out forms we reviewed requested the name of the person wishing to opt out. 94 required a date of birth and 33 an NHS number. 82 required an address, 42 a telephone number and 7 an email address. Numbers of patients (not) opting out should be treated with caution, because the variability of information provided and the varied options for dissent may have caused confusion among patients. To ensure that dissent is in accordance with individual preferences and moral values, we recommend that well-designed information material and standardised opt-out forms be developed for such data-sharing initiatives. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/.

A Brief Review of OPT101 Sensor Application in Near-Infrared Spectroscopy Instrumentation for Intensive Care Unit Clinics

PubMed Central

Li, Ting; Zhong, Fulin; Pan, Boan; Li, Zebin; Huang, Chong; Deng, Zishan

2017-01-01

The optoelectronic sensor OPT101 have merits in advanced optoelectronic response characteristics at wavelength range for medical near-infrared spectroscopy and small-size chip design with build-in trans-impedance amplifier. Our lab is devoted to developing a series of portable near-infrared spectroscopy (NIRS) devices embedded with OPT101 for applications in intensive care unit clinics, based on NIRS principle. Here we review the characteristics and advantages of OPT101 relative to clinical NIRS instrumentation, and the most recent achievements, including early-diagnosis and therapeutic effect evaluation of thrombus, noninvasive monitoring of patients' shock severity, and fatigue evaluation. The future prospect on OPT101 improvements in noninvasive clinical applications is also discussed. PMID:28757564

48 CFR 436.579 - Opted timber sale road requirements.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Sale Road Requirements, in road construction contracts resulting from a timber sale turnback. ... 48 Federal Acquisition Regulations System 4 2010-10-01 2010-10-01 false Opted timber sale road... CATEGORIES OF CONTRACTING CONSTRUCTION AND ARCHITECT-ENGINEER CONTRACTS Contract Clauses 436.579 Opted timber...

Relationships between cerebral autoregulation and markers of kidney and liver injury in neonatal encephalopathy and therapeutic hypothermia.

PubMed

Lee, J K; Perin, J; Parkinson, C; O'Connor, M; Gilmore, M M; Reyes, M; Armstrong, J; Jennings, J M; Northington, F J; Chavez-Valdez, R

2017-08-01

We studied whether cerebral blood pressure autoregulation and kidney and liver injuries are associated in neonatal encephalopathy (NE). We monitored autoregulation of 75 newborns who received hypothermia for NE in the neonatal intensive care unit to identify the mean arterial blood pressure with optimized autoregulation (MAP OPT ). Autoregulation parameters and creatinine, aspartate aminotransferase (AST) and alanine aminotransferase (ALT) were analyzed using adjusted regression models. Greater time with blood pressure within MAP OPT during hypothermia was associated with lower creatinine in girls. Blood pressure below MAP OPT related to higher ALT and AST during normothermia in all neonates and boys. The opposite occurred in rewarming when more time with blood pressure above MAP OPT related to higher AST. Blood pressures that optimize cerebral autoregulation may support the kidneys. Blood pressures below MAP OPT and liver injury during normothermia are associated. The relationship between MAP OPT and AST during rewarming requires further study.

Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms.

PubMed

Choudhary, Kamal; Zhang, Qin; Reid, Andrew C E; Chowdhury, Sugata; Van Nguyen, Nhan; Trautt, Zachary; Newrock, Marcus W; Congo, Faical Yannick; Tavazza, Francesca

2018-05-08

We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke Johnson potential (MBJ). This data is distributed publicly through JARVIS-DFT database. We used this data to evaluate the differences between these two formalisms and quantify their accuracy, comparing to experimental data whenever applicable. At present, we have 17,805 OPT and 7,358 MBJ bandgaps and dielectric functions. MBJ is found to predict better bandgaps and dielectric functions than OPT, so it can be used to improve the well-known bandgap problem of DFT in a relatively inexpensive way. The peak positions in dielectric functions obtained with OPT and MBJ are in comparable agreement with experiments. The data is available on our websites http://www.ctcms.nist.gov/~knc6/JVASP.html and https://jarvis.nist.gov.

Routine opt-out rapid HIV screening and detection of HIV infection in emergency department patients.

PubMed

Haukoos, Jason S; Hopkins, Emily; Conroy, Amy A; Silverman, Morgan; Byyny, Richard L; Eisert, Sheri; Thrun, Mark W; Wilson, Michael L; Hutchinson, Angela B; Forsyth, Jessica; Johnson, Steven C; Heffelfinger, James D

2010-07-21

The Centers for Disease Control and Prevention (CDC) recommends routine (nontargeted) opt-out HIV screening in health care settings, including emergency departments (EDs), where the prevalence of undiagnosed infection is 0.1% or greater. The utility of this approach in EDs remains unknown. To determine whether nontargeted opt-out rapid HIV screening in the ED was associated with identification of more patients with newly diagnosed HIV infection than physician-directed diagnostic rapid HIV testing. Quasi-experimental equivalent time-samples design in an urban public safety-net hospital with an approximate annual ED census of 55,000 patient visits. Patients were 16 years or older and capable of providing consent for rapid HIV testing. Nontargeted opt-out rapid HIV screening and physician-directed diagnostic rapid HIV testing alternated in sequential 4-month time intervals between April 15, 2007, and April 15, 2009. Number of patients with newly identified HIV infection and the association between nontargeted opt-out rapid HIV screening and identification of HIV infection. In the opt-out phase, of 28,043 eligible ED patients, 6933 patients (25%) completed HIV testing (6702 patients were screened; 231 patients were diagnostically tested). Ten of 6702 patients (0.15%; 95% CI, 0.07%-0.27%) who did not decline HIV screening in the opt-out phase had new HIV diagnoses, and 5 of 231 patients (2.2%; 95% CI, 0.7%-5.0%) who were diagnostically tested during the opt-out phase had new HIV diagnoses. In the diagnostic phase, of 29,925 eligible patients, 243 (0.8%) completed HIV testing. Of these, 4 patients (1.6%; 95% CI, 0.5%-4.2%) had new diagnoses. The prevalence of new HIV diagnoses in the opt-out phase (including those diagnostically tested) and in the diagnostic phase was 15 in 28,043 (0.05%; 95% CI, 0.03%-0.09%) and 4 in 29,925 (0.01%; 95% CI, 0.004%-0.03%), respectively. Nontargeted opt-out HIV screening was independently associated with new HIV diagnoses (risk ratio, 3.6; 95% CI, 1.2-10.8) when adjusting for patient demographics, insurance status, and whether diagnostic testing was performed in the opt-out phase. The median CD4 cell count for those with new HIV diagnoses in the opt-out phase (including those diagnostically tested) and in the diagnostic phase was 69/microL (IQR, 17-430) and 13/microL (IQR, 11-15) , respectively (P = .02). Nontargeted opt-out rapid HIV screening in the ED, vs diagnostic testing, was associated with identification of a modestly increased number of patients with new HIV diagnoses, most of whom were identified late in the course of disease.

Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods

NASA Astrophysics Data System (ADS)

Shen, Jun; Piecuch, Piotr

2012-06-01

After reviewing recent progress in the area of the development of coupled-cluster (CC) methods for quasi-degenerate electronic states that are characterized by stronger non-dynamical correlation effects, including new generations of single- and multi-reference approaches that can handle bond breaking and excited states dominated by many-electron transitions, and after discussing the key elements of the left-eigenstate completely renormalized (CR) CC and equation-of-motion (EOM) CC methods, and the underlying biorthogonal method of moments of CC (MMCC) equations [P. Piecuch, M. Włoch, J. Chem. Phys. 123 (2005) 224105; P. Piecuch, M. Włoch, J.R. Gour, A. Kinal, Chem. Phys. Lett. 418 (2006) 467; M. Włoch, M.D. Lodriguito, P. Piecuch, J.R. Gour, Mol. Phys. 104 (2006) 2149], it is argued that it is beneficial to merge the CR-CC/EOMCC and active-space CC/EOMCC [P. Piecuch, Mol. Phys. 108 (2010) 2987, and references therein] theories into a single formalism. In order to accomplish this goal, the biorthogonal MMCC theory, which provides compact many-body expansions for the differences between the full configuration interaction and CC or, in the case of excited states, EOMCC energies, obtained using conventional truncation schemes in the cluster operator T and excitation operator Rμ, is generalized, so that one can correct the CC/EOMCC energies obtained with arbitrary truncations in T and Rμ for the selected many-electron correlation effects of interest. The resulting moment expansions, defining the new, Flexible MMCC (Flex-MMCC) formalism, and the ensuing CC(P; Q) hierarchy, proposed in the present work, enable one to correct energies obtained in the active-space CC and EOMCC calculations, in which one selects higher many-body components of T and Rμ via active orbitals and which recover much of the relevant non-dynamical and some dynamical electron correlation effects in applications involving potential energy surfaces (PESs) along bond breaking coordinates, for the effects of higher-order, primarily dynamical, correlations missing in the active-space CC/EOMCC considerations. The Flex-MMCC corrections to the active-space CC/EOMCC energies are mathematically similar to the non-iterative energy corrections defining the existing left-eigenstate CR-CC and CR-EOMCC methods, such as CR-CC(2, 3) and CR-EOMCC(2, 3). The potential advantages of the Flex-MMCC and CC(P; Q) formalisms are illustrated by describing the initial implementation and numerical tests of the novel CC hybrid scheme, abbreviated as CC(t; 3), in which one corrects the results of the CC calculations with singles, doubles, and active-space triples, termed CCSDt, for the remaining effects due to connected triple excitations that are missing in the CCSDt considerations, but are present in the MMCC-based CR-CC(2, 3) approach. By examining bond breaking in the HF, F2, and F2+ molecules, it is demonstrated that the CC(t; 3) method improves the CCSDt and CR-CC(2, 3) results, providing PESs that agree with those obtained with the full CC theory with singles, doubles, and triples (CCSDT) to within small fractions of a millihartree, at the fraction of the computer costs of the CCSDT calculations. Different strategies for defining active-space triples within the CC(t; 3) scheme and the underlying CCSDt method are discussed. When limited to the ground-state problem, the CC(t; 3) approach can be regarded as an improved and rigorously derived extension of the recently proposed CCSD(T)-h method [J. Shen, E. Xu, Z. Kou, S. Li, J. Chem. Phys. 132 (2010) 114115], in which triples corrections of the CCSD(T) type are replaced by their more robust CR-CC(2, 3)-style analogs.

A Computational Investigation of the Oxidative Deboronation of BoroGlycine, H2N–CH2–B(OH)2, Using H2O and H2O2

PubMed Central

Larkin, Joseph D.; Markham, George D.; Milkevitch, Matt; Brooks, Bernard R.; Bock, Charles W.

2014-01-01

We report results from a computational investigation of the oxidative deboronation of BoroGlycine, H2N–CH2–B(OH)2, using H2O and H2O2 as the reactive oxygen species (ROS) to yield aminomethanol, H2N–CH2–OH; these results complement our study on the protodeboronation of BoroGlycine to produce methylamine, H2N–CH3 (Larkin et al. J. Phys. Chem. A, 111, 6489–6500, 2007). Second-order Møller-Plesset (MP2) perturbation theory with Dunning-Woon correlation-consistent (cc) basis sets were used for the calculations with comparisons made to results from Density Functional Theory (DFT) at the PBE1PBE/6-311++G(d,p)(cc-pVDZ) levels. The effects of a bulk aqueous environment were also incorporated into the calculations employing PCM and CPCM methodology. Using H2O as the ROS, the reaction H2O + H2N–CH2–B(OH)2 → H2N–CH2–OH + H–B(OH)2 was calculated to be endothermic, the value of ΔH2980 was +12.0 kcal/mol at the MP2(FC)/cc-pVTZ computational level in vacuo and +13.7 kcal/mol in PCM aqueous media; the corresponding value for the activation barrier, ΔH‡, was +94.3 kcal/mol relative to the separated reactants in vacuo and +89.9 kcal/mol in PCM aqueous media. In contrast, the reaction H2O2 + H2N–CH2–B(OH)2 → H2N–CH2–OH + B(OH)3 was calculated to be highly exothermic with a ΔH2980 value of −100.9 kcal/mol at the MP2(FC)/cc-pVTZ computational level in vacuo and −99.6 kcal/mol in CPCM aqueous media; the highest-energy transition state for the multi-step process associated with this reaction involved the rearrangement of H2N–CH2–B(OH)(OOH) to H2N–CH2–O–B(OH)2 with a ΔH‡ value of +23.2 kcal/mol in vacuo relative to the separated reactants. These computational results for BoroGlycine are in accord with the experimental observations for the deboronation of the FDA approved anti-cancer drug Bortezomib (Velcade™, PS-341) where it was found to be the principle deactivation pathway. (Labutti et al. Chem. Res. Toxicol., 19, 539–546, 2006). PMID:19810757

Silicon self-diffusion in single-crystal natural quartz and feldspar

NASA Astrophysics Data System (ADS)

Cherniak, D. J.

2003-09-01

Silicon diffusion was measured in natural quartz and anorthitic feldspar under dry, low-pressure (0.1 MPa) conditions using a 30Si tracer. Sources of diffusant consisted of 30Si-enriched silica powder for experiments on quartz and microcrystalline 30Si-doped synthetic feldspar of composition comparable to the feldspar specimens. Distributions of 30Si were measured with Rutherford backscattering spectrometry and nuclear reaction analysis, using the reaction 30Si (p,γ) 31P. The following Arrhenius relations were obtained for anneals at 1 atm in air. For quartz: transport normal to c: Dqtz,⊥c=7.97×10 -6 exp (-447±31 kJ mol -1/ RT) m 2 s -1; transport parallel to c: Dqtz,∥c=6.40×10 -6 exp (-443±22 kJ mol -1/ RT) m 2 s -1. For anorthitic feldspar (An 93): DAn=3.79×10 -7 exp (-465±50 kJ mol -1/ RT) m 2 s -1. The few successful experiments on diffusion in plagioclase of more albitic compositions (An 67 and An 23) reveal Si diffusivities a few orders of magnitude faster than that in the anorthite. The results for these feldspars bracket the determination of CaAl-NaSi interdiffusion under dry conditions by Grove et al. [Geochim. Cosmochim. Acta 48 (1984) 2113-2121], suggesting that the rate-limiting process is indeed Si diffusion. Si diffusion in quartz under more reducing conditions (NNO) is slightly slower (by about half an order of magnitude) than diffusion in samples annealed in air. This is consistent with observations made in studies of synthetic quartz [Béjina and Jaoul, Phys. Earth Planet. Inter. 50 (1988) 240-250].

Chirped Pulse Rotational Spectroscopy of a Single THUJONE+WATER Sample

NASA Astrophysics Data System (ADS)

Kisiel, Zbigniew; Perez, Cristobal; Schnell, Melanie

2016-06-01

Rotational spectroscopy of natural products dates over 35 years when six different species including thujone were investigated. Nevertheless, the technique of low-resolution microwave spectroscopy employed therein allowed determination of only a single conformational parameter. Advances in sensitivity and resolution possible with supersonic expansion techniques of rotational spectroscopy made possible much more detailed studies such that, for example, the structures of first camphor, and then of multiple clusters of camphor with water were determined. We revisited the rotational spectrum of the well known thujone molecule by using the chirped pulse spectrometer in Hamburg. The spectrum of a single thujone sample was recorded with an admixture of 18O enriched water and was successively analysed using an array of techniques, including the AUTOFIT program, the AABS package and the STRFIT program. We have, so far, been able to assign rotational transitions of α-thujone, β-thujone, another thujone isomer, fenchone, and several thujone-water clusters in the spectrum of this single sample. Natural abundance molecular populations were sufficient to determine precise heavy atom backbones of thujone and fenchone, and H_218O enrichment delivered water molecule orientations in the hydrated clusters. An overview of these results will be presented. Z.Kisiel, A.C.Legon, JACS 100, 8166 (1978) Z.Kisiel, O.Desyatnyk, E.Białkowska-Jaworska, L.Pszczółkowski, PCCP 5 820 (2003) C.Pérez, A.Krin, A.L.Steber, J.C.López, Z.Kisiel, M.Schnell, J.Phys.Chem.Lett. 7 154 (2016) N.A.Seifert, I.A.Finneran, C.Perez, et al. J.Mol.Spectrosc. 312, 12 (2015) Z.Kisiel, L.Pszczółkowski, B.J.Drouin, et al. J.Mol.Spectrosc. 280, 134 (2012). Z.Kisiel, J.Mol.Spectrosc. 218, 58 (2003)

The Torsional Spectrum of Doubly Deuterated Methanol CHD_2OH

NASA Astrophysics Data System (ADS)

Ndao, M.; Coudert, L. H.; Kwabia Tchana, F.; Barros, J.; Margulès, L.; Manceron, Laurent; Roy, P.

2014-06-01

Although the torsional spectrum of several isotopic species of methanol with a symmetrical CH_3 or CD_3 was analyzed some time ago, it is recently, and only for the monodeuterated species CH_2DOH, that such an analysis was extended to the case of an asymmetrical methyl group. In this talk, based on a Fourier transform high-resolution spectrum recorded in the 20 to 670 wn region, the first analysis of the torsional spectrum of doubly deuterated methanol CHD_2OH will be presented. The Q branch of many torsional subbands could be observed and their assignment was initiated using a theoretical torsion-rotation spectrum computed with an approach accounting for the torsion-rotation Coriolis coupling and for the dependence of the generalized inertia tensor on the angle of internal rotation. 46 torsional subbands were thus assigned. For 28 of them, their rotational structure could be assigned and fitted using an effective Hamiltonian expressed as a J(J+1) expansion; and for 2 of them microwave transitions within the lower torsional level could also be included in the analysis. In several cases these analysis revealed that the torsional levels are strongly perturbed. In the talk, the torsional parameters retrieved in the analysis of the torsional subband centers will be discussed. The results of the analysis of the rotational structure of the torsional subbands will be presented and we will also try to understand the nature of the perturbations. At last, preliminary results about the analysis of the microwave spectrum will be presented. El Hilali, Coudert, Konov, and Klee, J. Chem. Phys. 135 (2011) 194309 Lauvergnat, Coudert, Klee, and Smirnov, J. Mol. Spectrosc. 256 (2009) 204 Quade, Liu, Mukhopadhyay, and Su, J. Mol. Spectrosc. 192 (1998) 378 Pearson, Yu, and Drouin, J. Mol. Spectrosc. 280 (2012) 119

PubChem3D: conformer ensemble accuracy

PubMed Central

2013-01-01

Background PubChem is a free and publicly available resource containing substance descriptions and their associated biological activity information. PubChem3D is an extension to PubChem containing computationally-derived three-dimensional (3-D) structures of small molecules. All the tools and services that are a part of PubChem3D rely upon the quality of the 3-D conformer models. Construction of the conformer models currently available in PubChem3D involves a clustering stage to sample the conformational space spanned by the molecule. While this stage allows one to downsize the conformer models to more manageable size, it may result in a loss of the ability to reproduce experimentally determined “bioactive” conformations, for example, found for PDB ligands. This study examines the extent of this accuracy loss and considers its effect on the 3-D similarity analysis of molecules. Results The conformer models consisting of up to 100,000 conformers per compound were generated for 47,123 small molecules whose structures were experimentally determined, and the conformers in each conformer model were clustered to reduce the size of the conformer model to a maximum of 500 conformers per molecule. The accuracy of the conformer models before and after clustering was evaluated using five different measures: root-mean-square distance (RMSD), shape-optimized shape-Tanimoto (STST-opt) and combo-Tanimoto (ComboTST-opt), and color-optimized color-Tanimoto (CTCT-opt) and combo-Tanimoto (ComboTCT-opt). On average, the effect of clustering decreased the conformer model accuracy, increasing the conformer ensemble’s RMSD to the bioactive conformer (by 0.18 ± 0.12 Å), and decreasing the STST-opt, ComboTST-opt, CTCT-opt, and ComboTCT-opt scores (by 0.04 ± 0.03, 0.16 ± 0.09, 0.09 ± 0.05, and 0.15 ± 0.09, respectively). Conclusion This study shows the RMSD accuracy performance of the PubChem3D conformer models is operating as designed. In addition, the effect of PubChem3D sampling on 3-D similarity measures shows that there is a linear degradation of average accuracy with respect to molecular size and flexibility. Generally speaking, one can likely expect the worst-case minimum accuracy of 90% or more of the PubChem3D ensembles to be 0.75, 1.09, 0.43, and 1.13, in terms of STST-opt, ComboTST-opt, CTCT-opt, and ComboTCT-opt, respectively. This expected accuracy improves linearly as the molecule becomes smaller or less flexible. PMID:23289532

40 CFR 74.40 - Establishment of opt-in source allowance accounts.

Code of Federal Regulations, 2011 CFR

2011-07-01

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76 FR 79307 - Fair Credit Reporting (Regulation V)

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-21

.... Subpart B--[Reserved] Subpart C--Affiliate Marketing 1022.20 Coverage and definitions. 1022.21 Affiliate marketing opt-out and exceptions. 1022.22 Scope and duration of opt-out. 1022.23 Contents of opt-out notice... Prevention of deceptive marketing of free credit reports. Subpart O--Miscellaneous Duties of Consumer...

12 CFR 334.22 - Scope and duration of opt-out.

Code of Federal Regulations, 2010 CFR

2010-01-01

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12 CFR 40.7 - Form of opt out notice to consumers; opt out methods.

Code of Federal Regulations, 2010 CFR

2010-01-01

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17 CFR 160.7 - Form of opt out notice to consumers; opt out methods.

Code of Federal Regulations, 2010 CFR

2010-04-01

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12 CFR 222.22 - Scope and duration of opt-out.

Code of Federal Regulations, 2013 CFR

2013-01-01

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12 CFR 222.22 - Scope and duration of opt-out.

Code of Federal Regulations, 2014 CFR

2014-01-01

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17 CFR 162.4 - Scope and duration of opt out.

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2014-04-01

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17 CFR 162.4 - Scope and duration of opt out.

Code of Federal Regulations, 2012 CFR

2012-04-01

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17 CFR 162.4 - Scope and duration of opt out.

Code of Federal Regulations, 2013 CFR

2013-04-01

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Applications of Slow Light in Telecommunications

DTIC Science & Technology

2006-04-01

that the distortion of the transmitted waveform can be dramatically reduced by using frequency-flattened gain profiles [ Stenner et al.]. Time [ns...Express 13, 7872 (2005). >> K.Y. Song et al. Opt. Express 13, 83 (2005). >> M.D. Stenner et al. Opt. Express 13, 9995 (2005). >> X. Zhao et al. Opt

76 FR 79663 - Privacy Act of 1974; System of Records

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-22

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40 CFR 74.40 - Establishment of opt-in source allowance accounts.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 16 2010-07-01 2010-07-01 false Establishment of opt-in source allowance accounts. 74.40 Section 74.40 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) SULFUR DIOXIDE OPT-INS Allowance Tracking and Transfer and End of Year...

40 CFR 74.50 - Deducting opt-in source allowances from ATS accounts.

Code of Federal Regulations, 2010 CFR

2010-07-01

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2010-07-01

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2014-07-01

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40 CFR 74.43 - Annual compliance certification report.

Code of Federal Regulations, 2011 CFR

2011-07-01

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40 CFR 74.43 - Annual compliance certification report.

Code of Federal Regulations, 2013 CFR

2013-07-01

... which an opt-in source is subject to the Acid Rain emissions limitations, the designated representative... compliance with the requirements of the Acid Rain Program applicable to the opt-in source, including: (1) Whether the opt-in source was operated in compliance with applicable Acid Rain emissions limitations...

40 CFR 74.43 - Annual compliance certification report.

Code of Federal Regulations, 2012 CFR

2012-07-01

... which an opt-in source is subject to the Acid Rain emissions limitations, the designated representative... compliance with the requirements of the Acid Rain Program applicable to the opt-in source, including: (1) Whether the opt-in source was operated in compliance with applicable Acid Rain emissions limitations...

75 FR 51266 - Reedsport OPT Wave Park, LLC; Notice of Settlement Agreement and Soliciting Comments

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-19

... 2, 2010. d. Applicant: Reedsport OPT Wave Park, LLC. e. Location: The proposed project would be... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Project No. 12713-002] Reedsport OPT Wave Park, LLC; Notice of Settlement Agreement and Soliciting Comments August 10, 2010. Take notice...

XtalOpt  version r9: An open-source evolutionary algorithm for crystal structure prediction

DOE PAGES

Falls, Zackary; Lonie, David C.; Avery, Patrick; ...

2015-10-23

This is a new version of XtalOpt, an evolutionary algorithm for crystal structure prediction available for download from the CPC library or the XtalOpt website, http://xtalopt.github.io. XtalOpt is published under the Gnu Public License (GPL), which is an open source license that is recognized by the Open Source Initiative. We have detailed the new version incorporates many bug-fixes and new features here and predict the crystal structure of a system from its stoichiometry alone, using evolutionary algorithms.

Sex-specific associations between cerebrovascular blood pressure autoregulation and cardiopulmonary injury in neonatal encephalopathy and therapeutic hypothermia.

PubMed

Chavez-Valdez, Raul; O'Connor, Matthew; Perin, Jamie; Reyes, Michael; Armstrong, Jillian; Parkinson, Charlamaine; Gilmore, Maureen; Jennings, Jacky; Northington, Frances J; Lee, Jennifer K

2017-05-01

Cardiopulmonary injury is common in neonatal encephalopathy, but the link with cerebrovascular dysfunction is unknown. We hypothesized that alterations of cerebral autoregulation are associated with cardiopulmonary injury in neonates treated with therapeutic hypothermia (TH) for neonatal encephalopathy. The cerebral hemoglobin volume index (HVx) from near-infrared spectroscopy was used to identify the mean arterial blood pressure (MAP) with optimal autoregulatory vasoreactivity (MAP OPT ). We measured associations between MAP relative to MAP OPT and indicators of cardiopulmonary injury (duration of mechanical respiratory support and administration of inhaled nitric oxide (iNO), milrinone, or steroids). We identified associations between cerebrovascular autoregulation and cardiopulmonary injury that were often sex-specific. Greater MAP deviation above MAP OPT was associated with shorter duration of intubation in boys but longer ventilatory support in girls. Greater MAP deviation below MAP OPT related to longer intensive care stay in boys. Milrinone was associated with greater MAP deviation below MAP OPT in girls. MAP deviation from MAP OPT may relate to cardiopulmonary injury after neonatal encephalopathy, and sex may modulate this relationship. Whereas MAP above MAP OPT may protect the brain and lungs in boys, it may be related to cardiopulmonary injury in girls. Future studies are needed to characterize the role of sex in these associations.

Transport tensors in perfectly aligned low-density fluids: Self-diffusion and thermal conductivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, G. S.; Kumar, B.

2001-06-01

The modified Taxman equation for the kinetic theory of low-density fluids composed of rigid aspherical molecules possessing internal degrees of freedom is generalized to obtain the transport tensors in a fluid of aligned molecules. The theory takes care of the shape of the particles exactly but the solution has been obtained only for the case of perfectly aligned hard spheroids within the framework of the first Sonine polynomial approximation. The expressions for the thermal-conductivity components have been obtained for the first time whereas the self-diffusion components obtained here turn out to be exactly the same as those derived by Kumarmore » and Masters [Mol. Phys. >81, 491 (1994)] through the solution of the Lorentz-Boltzmann equation. All our expressions yield correct results in the hard-sphere limit.« less

Laser Spectroscopic Study of CaH in the B^2σ^+ and D^2σ^+ States

NASA Astrophysics Data System (ADS)

Watanabe, Kyohei; Uchida, Kanako; Kobayashi, Kaori; Matsushima, Fusakazu; Moriwaki, Yoshiki

2015-06-01

Calcium hydride is one of the abundant molecules in the stellar environment, and is considered as a probe of stellar analysis. Ab initio calculations have shown that the electronic excited states of CaH have complex potential curves. It is suggested that the B^2σ^+ state has an interesting double minimum potential due to the avoided crossing. Such a potential leads to drastic change of the rotational constants when the vibrational energy level goes across the potential barrier. Spectroscopic studies on CaH began in the 1920's, and many studies have been carried out since then. Bell et al. extensively assigned the D^2σ^+-X^2σ^+ bands in the UV region. Bernath's group has observed transitions in the IR and visible regions and identified their upper states as the A^2σ^+, B^2σ^+ and E^2σ^+ states. We have carried out a laser induced fluorescence (LIF) study in the UV region between 360 and 430 nm. We have produced CaH by using laser ablation of a calcium target in a hydrogen gas environment, then molecules have been excited by a second harmonic pulse of dye laser and the fluorescence from molecules have been detected through a monochromator. Detection of the D^2σ^+-X^2σ^+ bands already identified by Bell et al. indicates the production of CaH. In addition, many other bands have been also found and a few bands have been assigned by using the combination differences, the lower state of these bands have been confirmed to the vibrational ground state of X^2σ^+ state. We have tentatively assigned these bands as the B^2σ^+ -X^2σ^+ transition. We will discuss the assignment of these bands, together with the rotational constants comparing with those calculated from the ab initio potential. B. Barbuy, R. P. Schiavon, J. Gregorio-Hetem, P. D. Singh C. Batalha , Astron. Astrophys. Sippl. Ser. 101, 409 (1993). P. F. Weck and P. C .Stabcil, J. Chem. Phys. {118}, 9997 (2003). R. S. Mulliken, Phys. Rev. {25}, 509 (1925). G. D. Bell, M, Herman, J. W. C. Johns, and E. R. Peck, Physica Scripta {20}, 609 (1979). A. Shayesteh, K. A. Walker, I. Gordon, D. R. T. Appadoo, and P. F. Bernath, J. Mol. Struct. {695-696}, 23 (2004). R. S. Ram, K. Tereszchuk, I. E. Gordon, K. A. Walker, and P. F. Bernath, J. Mol. Spec. {266}, 86 (2011). G. Li, J. J. Harrison, R. S. Ram, C. M. Western, and P. F. Bernath Quant. Spectrosc. Rad. Transfer. {113}, 67 (2012). A. Shayesteh, R. S. Ram, and P. F. Bernath, J. Mol. Spec. {288}, 46 (2013).

Morphological analysis of the pancreas and liver in diabetic KK-A(y) mice treated with zinc and oxovanadium complexes.

PubMed

Moroki, Takayasu; Yoshikawa, Yutaka; Yoshizawa, Katsuhiko; Tsubura, Airo; Yasui, Hiroyuki

2014-09-01

The relationship between biometals, such as zinc (Zn(2+)), vanadium, copper, cobalt, and magnesium ions, and diabetes therapy has been recognized for several years. In particular, the antidiabetic activities of Zn(2+) and oxovanadium (VO(2+)) complexes have been measured using biochemical approaches. In the present study, diabetic KK-A(y) mice were treated with bis(1-oxy-2-pyridine-thiolato)Zn(2+) (Zn(opt)2) and bis(1-oxy-2-pyridine-thiolato)VO(2+) (VO(opt)2) for 4 weeks, and the antidiabetic activities of these metal complexes were evaluated using biochemical and morphological methods. Additionally, zinc gluconate (Zn(glc)2) and bis(ethylmaltolato)VO(2+) (VO(emal)2) were used as reference compounds. Pancreatic islet cells were smaller, and there was a tendency towards a lower islet cell area ratio in Zn(opt)2-treated mice compared with nontreated KK-A(y) mice. Furthermore, plasma insulin concentrations were significantly reduced to 27.2% of insulin concentrations in nontreated KK-A(y) mice. These results suggest that Zn(opt)2 administration provides morphological and biochemical improvements in hyperinsulinaemia. In contrast, in mice that received Zn(glc)2 and VO(2+) complexes, the islet cell size and islet cell area ratio did not differ from those in nontreated controls. Zn(opt)2- and VO(opt)2-treated mice exhibited significantly lower fat deposition and fat deposition area ratio in the liver (63.6% and 65.8% of nontreated KK-A(y) mice, respectively) compared to those observed in nontreated KK-A(y) mice. The differences in morphological improvements of the pancreas and liver owing to Zn(opt)2 or VO(opt)2 treatment may be explained by differences in the sites of actions of Zn(2+) and VO(2+) complexes in different organs in KK-A(y) mice. In conclusion, Zn(opt)2 exhibited superior antidiabetic effects over those of VO(opt)2, and this was owing to greater amelioration of the morphological parameters of the liver and pancreas.

"Opt Out" and Access to Anesthesia Care for Elective and Urgent Surgeries among U.S. Medicare Beneficiaries.

PubMed

Sun, Eric C; Dexter, Franklin; Miller, Thomas R; Baker, Laurence C

2017-03-01

In 2001, the Centers for Medicare and Medicaid Services issued a rule allowing U.S. states to "opt out" of the regulations requiring physician supervision of nurse anesthetists in an effort to increase access to anesthesia care. Whether "opt out" has successfully achieved this goal remains unknown. Using Medicare administrative claims data, we examined whether "opt out" reduced the distance traveled by patients, a common measure of access, for patients undergoing total knee arthroplasty, total hip arthroplasty, cataract surgery, colonoscopy/sigmoidoscopy, esophagogastroduodenoscopy, appendectomy, or hip fracture repair. In addition, we examined whether "opt out" was associated with an increase in the use of anesthesia care for cataract surgery, colonoscopy/sigmoidoscopy, or esophagogastroduodenoscopy. Our analysis used a difference-in-differences approach with a robust set of controls to minimize confounding. "Opt out" did not reduce the percentage of patients who traveled outside of their home zip code except in the case of total hip arthroplasty (2.2% point reduction; P = 0.007). For patients travelling outside of their zip code, "opt out" had no significant effect on the distance traveled among any of the procedures we examined, with point estimates ranging from a 7.9-km decrease for appendectomy (95% CI, -19 to 3.4; P = 0.173) to a 1.6-km increase (95% CI, -5.1 to 8.2; P = 0.641) for total hip arthroplasty. There was also no significant effect on the use of anesthesia for esophagogastroduodenoscopy, appendectomy, or cataract surgery. "Opt out" was associated with little or no increased access to anesthesia care for several common procedures.

Perspectives on Integrated HIV and Hepatitis C Virus Testing Among Persons Entering a Northern California Jail: A Pilot Study.

PubMed

Ly, Wilson; Cocohoba, Jennifer; Chyorny, Alexander; Halpern, Jodi; Auerswald, Colette; Myers, Janet

2018-06-01

Providing HIV and hepatitis C virus (HCV) testing on an "opt-out" basis is often considered the "gold standard" because it contributes to higher testing rates when compared with "opt-in" strategies. Although rates are crucial, an individual's testing preferences are also important, especially in correctional settings where legal and social factors influence a person's capacity to freely decide whether or not to test. Our study explored factors influencing HIV and HCV testing decisions and individuals' preferences and concerns regarding opt-in vs. opt-out testing at the time of jail entry. We conducted semistructured interviews to explore individuals' previous testing experiences, reasons to test, understanding of their health care rights, HIV and HCV knowledge, and preferences for an opt-out vs. an opt-in testing script. We interviewed 30 individuals detained in the Santa Clara County Jail at intake. Participants reported that their testing decisions were influenced by their level of HIV and HCV knowledge, self-perceived risk of infection and stigma associated with infection and testing, the degree to which they felt coerced, and understanding of testing rights in a correctional setting. Most preferred the opt-in script because they valued the choice of whether or not to be tested. Participants who did prefer the opt-out script did so because they felt that the script was less likely to make people feel "singled out" for testing. Our findings demonstrate that people care about how testing is offered and suggest a need for further research to see how much this influences their decision about whether to test.

Diffusive and localization behavior of electromagnetic waves in a two-dimensional random medium

NASA Astrophysics Data System (ADS)

Wang, Ken Kang-Hsin; Ye, Zhen

2003-10-01

In this paper, we discuss the transport phenomena of electromagnetic waves in a two-dimensional random system which is composed of arrays of electrical dipoles, following the model presented earlier by Erdogan et al. [J. Opt. Soc. Am. B 10, 391 (1993)]. A set of self-consistent equations is presented, accounting for the multiple scattering in the system, and is then solved numerically. A strong localization regime is discovered in the frequency domain. The transport properties within, near the edge of, and nearly outside the localization regime are investigated for different parameters such as filling factor and system size. The results show that within the localization regime, waves are trapped near the transmitting source. Meanwhile, the diffusive waves follow an intuitive but expected picture. That is, they increase with traveling path as more and more random scattering incurs, followed by a saturation, then start to decay exponentially when the travelling path is large enough, signifying the localization effect. For the cases where the frequencies are near the boundary of or outside the localization regime, the results of diffusive waves are compared with the diffusion approximation, showing less encouraging agreement as in other systems [Asatryan et al., Phys. Rev. E 67, 036605 (2003)].

12 CFR 334.25 - Reasonable and simple methods of opting out.

Code of Federal Regulations, 2011 CFR

2011-01-01

... or processed at an Internet Web site, if the consumer agrees to the electronic delivery of information; (iv) Providing a toll-free telephone number that consumers may call to opt out; or (v) Allowing... by calling a single toll-free telephone number. (2) Opt-out methods that are not reasonable and...

12 CFR 717.25 - Reasonable and simple methods of opting out.

Code of Federal Regulations, 2011 CFR

2011-01-01

... an Internet Web site, if the consumer agrees to the electronic delivery of information; (iv) Providing a toll-free telephone number that consumers may call to opt out; or (v) Allowing consumers to... single toll-free telephone number. (2) Opt-out methods that are not reasonable and simple. Reasonable and...

12 CFR 717.25 - Reasonable and simple methods of opting out.

Code of Federal Regulations, 2012 CFR

2012-01-01

... an Internet Web site, if the consumer agrees to the electronic delivery of information; (iv) Providing a toll-free telephone number that consumers may call to opt out; or (v) Allowing consumers to... single toll-free telephone number. (2) Opt-out methods that are not reasonable and simple. Reasonable and...

12 CFR 334.25 - Reasonable and simple methods of opting out.

Code of Federal Regulations, 2012 CFR

2012-01-01

... or processed at an Internet Web site, if the consumer agrees to the electronic delivery of information; (iv) Providing a toll-free telephone number that consumers may call to opt out; or (v) Allowing... by calling a single toll-free telephone number. (2) Opt-out methods that are not reasonable and...

12 CFR 717.25 - Reasonable and simple methods of opting out.

Code of Federal Regulations, 2013 CFR

2013-01-01

... an Internet Web site, if the consumer agrees to the electronic delivery of information; (iv) Providing a toll-free telephone number that consumers may call to opt out; or (v) Allowing consumers to... single toll-free telephone number. (2) Opt-out methods that are not reasonable and simple. Reasonable and...

12 CFR 334.25 - Reasonable and simple methods of opting out.

Code of Federal Regulations, 2013 CFR

2013-01-01

... or processed at an Internet Web site, if the consumer agrees to the electronic delivery of information; (iv) Providing a toll-free telephone number that consumers may call to opt out; or (v) Allowing... by calling a single toll-free telephone number. (2) Opt-out methods that are not reasonable and...

12 CFR 717.25 - Reasonable and simple methods of opting out.

Code of Federal Regulations, 2014 CFR

2014-01-01

... an Internet Web site, if the consumer agrees to the electronic delivery of information; (iv) Providing a toll-free telephone number that consumers may call to opt out; or (v) Allowing consumers to... single toll-free telephone number. (2) Opt-out methods that are not reasonable and simple. Reasonable and...

12 CFR 334.25 - Reasonable and simple methods of opting out.

Code of Federal Regulations, 2014 CFR

2014-01-01

... or processed at an Internet Web site, if the consumer agrees to the electronic delivery of information; (iv) Providing a toll-free telephone number that consumers may call to opt out; or (v) Allowing... by calling a single toll-free telephone number. (2) Opt-out methods that are not reasonable and...

12 CFR 717.25 - Reasonable and simple methods of opting out.

Code of Federal Regulations, 2010 CFR

2010-01-01

... an Internet Web site, if the consumer agrees to the electronic delivery of information; (iv) Providing a toll-free telephone number that consumers may call to opt out; or (v) Allowing consumers to... single toll-free telephone number. (2) Opt-out methods that are not reasonable and simple. Reasonable and...

12 CFR 334.25 - Reasonable and simple methods of opting out.

Code of Federal Regulations, 2010 CFR

2010-01-01

... or processed at an Internet Web site, if the consumer agrees to the electronic delivery of information; (iv) Providing a toll-free telephone number that consumers may call to opt out; or (v) Allowing... by calling a single toll-free telephone number. (2) Opt-out methods that are not reasonable and...

40 CFR 86.1707-99 - General provisions; opt-outs.

Code of Federal Regulations, 2010 CFR

2010-07-01

...) General Provisions for the Voluntary National Low Emission Vehicle Program for Light-Duty Vehicles and Light-Duty Trucks § 86.1707-99 General provisions; opt-outs. A covered manufacturer or covered state may... manufacturer until the opt-out has come into effect under paragraph (d)(1) of this section and EPA or a...

40 CFR 86.1707-99 - General provisions; opt-outs.

Code of Federal Regulations, 2011 CFR

2011-07-01

...) General Provisions for the Voluntary National Low Emission Vehicle Program for Light-Duty Vehicles and Light-Duty Trucks § 86.1707-99 General provisions; opt-outs. A covered manufacturer or covered state may... manufacturer until the opt-out has come into effect under paragraph (d)(1) of this section and EPA or a...

12 CFR 571.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2010 CFR

2010-01-01

... Affiliate Marketing § 571.26 Delivery of opt-out notices. (a) In general. The opt-out notice must be... the notice on the Internet Web site at which the consumer obtained a product or service electronically... on an Internet Web site without requiring the consumer to acknowledge receipt of the notice. ...

12 CFR 41.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2010 CFR

2010-01-01

... Affiliate Marketing § 41.26 Delivery of opt-out notices. (a) In general. The opt-out notice must be provided... the notice on the Internet Web site at which the consumer obtained a product or service electronically... on an Internet Web site without requiring the consumer to acknowledge receipt of the notice. ...

12 CFR 717.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2010 CFR

2010-01-01

... CREDIT REPORTING Affiliate Marketing § 717.26 Delivery of opt-out notices. (a) In general. The opt-out... the notice; or (4) Posts the notice on the Internet Web site at which the consumer obtained a product... notice; or (3) Posts the notice on an Internet Web site without requiring the consumer to acknowledge...

40 CFR 74.50 - Deducting opt-in source allowances from ATS accounts.

Code of Federal Regulations, 2011 CFR

2011-07-01

... (CONTINUED) AIR PROGRAMS (CONTINUED) SULFUR DIOXIDE OPT-INS Allowance Tracking and Transfer and End of Year... any Allowance Tracking System accounts in which they are held, the allowances in an amount specified... any Allowance Tracking System Account other than the account of the source that includes opt-in source...

40 CFR 74.46 - Opt-in source permanent shutdown, reconstruction, or change in affected status.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 16 2011-07-01 2011-07-01 false Opt-in source permanent shutdown, reconstruction, or change in affected status. 74.46 Section 74.46 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) SULFUR DIOXIDE OPT-INS Allowance Tracking and Transfer...

47 CFR 10.280 - Subscribers' right to opt out of CMAS notifications.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 47 Telecommunication 1 2012-10-01 2012-10-01 false Subscribers' right to opt out of CMAS... MOBILE ALERT SYSTEM Election to Participate in Commercial Mobile Alert System § 10.280 Subscribers' right to opt out of CMAS notifications. (a) CMS providers may provide their subscribers with the option to...

47 CFR 10.280 - Subscribers' right to opt out of CMAS notifications.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 47 Telecommunication 1 2011-10-01 2011-10-01 false Subscribers' right to opt out of CMAS... MOBILE ALERT SYSTEM Election to Participate in Commercial Mobile Alert System § 10.280 Subscribers' right to opt out of CMAS notifications. (a) CMS providers may provide their subscribers with the option to...

12 CFR 216.9 - Delivering privacy and opt out notices.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 12 Banks and Banking 2 2014-01-01 2014-01-01 false Delivering privacy and opt out notices. 216.9 Section 216.9 Banks and Banking FEDERAL RESERVE SYSTEM BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM PRIVACY OF CONSUMER FINANCIAL INFORMATION (REGULATION P) Privacy and Opt Out Notices § 216.9 Delivering...

12 CFR 216.9 - Delivering privacy and opt out notices.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 12 Banks and Banking 2 2011-01-01 2011-01-01 false Delivering privacy and opt out notices. 216.9 Section 216.9 Banks and Banking FEDERAL RESERVE SYSTEM BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM PRIVACY OF CONSUMER FINANCIAL INFORMATION (REGULATION P) Privacy and Opt Out Notices § 216.9 Delivering...

12 CFR 216.9 - Delivering privacy and opt out notices.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 12 Banks and Banking 2 2013-01-01 2013-01-01 false Delivering privacy and opt out notices. 216.9 Section 216.9 Banks and Banking FEDERAL RESERVE SYSTEM BOARD OF GOVERNORS OF THE FEDERAL RESERVE SYSTEM PRIVACY OF CONSUMER FINANCIAL INFORMATION (REGULATION P) Privacy and Opt Out Notices § 216.9 Delivering...

12 CFR 717.21 - Affiliate marketing opt-out and exceptions.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 12 Banks and Banking 7 2014-01-01 2014-01-01 false Affiliate marketing opt-out and exceptions. 717... UNIONS FAIR CREDIT REPORTING Affiliate Marketing § 717.21 Affiliate marketing opt-out and exceptions. (a... consumer that you receive from an affiliate to make a solicitation for marketing purposes to the consumer...

17 CFR 162.9 - Renewal of opt out.

Code of Federal Regulations, 2012 CFR

2012-04-01

... CONSUMER INFORMATION UNDER THE FAIR CREDIT REPORTING ACT Business Affiliate Marketing Rules § 162.9 Renewal... opt-out elections can expire in a period of no less than five years, an affiliate that has or... consumer after such time in order to allow its affiliates to make solicitations. After the opt-out election...

12 CFR 571.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2013 CFR

2013-01-01

... Affiliate Marketing § 571.26 Delivery of opt-out notices. (a) In general. The opt-out notice must be... consumer may reasonably be expected to receive actual notice if the affiliate providing the notice: (1... agreed to receive electronic disclosures by e-mail from the affiliate providing the notice; or (4) Posts...

12 CFR 717.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2012 CFR

2012-01-01

... CREDIT REPORTING Affiliate Marketing § 717.26 Delivery of opt-out notices. (a) In general. The opt-out... of actual notice. A consumer may reasonably be expected to receive actual notice if the affiliate... to a consumer who has agreed to receive electronic disclosures by e-mail from the affiliate providing...

12 CFR 41.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2013 CFR

2013-01-01

... Affiliate Marketing § 41.26 Delivery of opt-out notices. (a) In general. The opt-out notice must be provided... consumer may reasonably be expected to receive actual notice if the affiliate providing the notice: (1... agreed to receive electronic disclosures by e-mail from the affiliate providing the notice; or (4) Posts...

12 CFR 1022.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2013 CFR

2013-01-01

...) Affiliate Marketing § 1022.26 Delivery of opt-out notices. (a) In general. The opt-out notice must be... consumer may reasonably be expected to receive actual notice if the affiliate providing the notice: (1... agreed to receive electronic disclosures by email from the affiliate providing the notice; or (4) Posts...

12 CFR 41.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2014 CFR

2014-01-01

... Affiliate Marketing § 41.26 Delivery of opt-out notices. (a) In general. The opt-out notice must be provided... consumer may reasonably be expected to receive actual notice if the affiliate providing the notice: (1... agreed to receive electronic disclosures by e-mail from the affiliate providing the notice; or (4) Posts...

12 CFR 222.27 - Renewal of opt-out.

Code of Federal Regulations, 2012 CFR

2012-01-01

... CREDIT REPORTING (REGULATION V) Affiliate Marketing § 222.27 Renewal of opt-out. (a) Renewal notice and... based on eligibility information you receive from an affiliate to a consumer who previously opted out... period of at least five years as provided in § 222.22(b) of this part. (3) Affiliates who may provide the...

12 CFR 41.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2012 CFR

2012-01-01

... Affiliate Marketing § 41.26 Delivery of opt-out notices. (a) In general. The opt-out notice must be provided... consumer may reasonably be expected to receive actual notice if the affiliate providing the notice: (1... agreed to receive electronic disclosures by e-mail from the affiliate providing the notice; or (4) Posts...

17 CFR 162.9 - Renewal of opt out.

Code of Federal Regulations, 2014 CFR

2014-04-01

...) PROTECTION OF CONSUMER INFORMATION UNDER THE FAIR CREDIT REPORTING ACT Business Affiliate Marketing Rules... provides that opt-out elections can expire in a period of no less than five years, an affiliate that has or... consumer after such time in order to allow its affiliates to make solicitations. After the opt-out election...

12 CFR 1022.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2012 CFR

2012-01-01

...) Affiliate Marketing § 1022.26 Delivery of opt-out notices. (a) In general. The opt-out notice must be... consumer may reasonably be expected to receive actual notice if the affiliate providing the notice: (1... agreed to receive electronic disclosures by email from the affiliate providing the notice; or (4) Posts...

12 CFR 1022.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2014 CFR

2014-01-01

...) Affiliate Marketing § 1022.26 Delivery of opt-out notices. (a) In general. The opt-out notice must be... consumer may reasonably be expected to receive actual notice if the affiliate providing the notice: (1... agreed to receive electronic disclosures by email from the affiliate providing the notice; or (4) Posts...

17 CFR 248.123 - Contents of opt out notice; consolidated and equivalent notices.

Code of Federal Regulations, 2011 CFR

2011-04-01

... EXCHANGE COMMISSION (CONTINUED) REGULATIONS S-P AND S-AM Regulation S-AM: Limitations on Affiliate Marketing § 248.123 Contents of opt out notice; consolidated and equivalent notices. (a) Contents of opt out...) The name of the affiliate(s) providing the notice. If the notice is provided jointly by multiple...

17 CFR 248.123 - Contents of opt out notice; consolidated and equivalent notices.

Code of Federal Regulations, 2012 CFR

2012-04-01

... EXCHANGE COMMISSION (CONTINUED) REGULATIONS S-P AND S-AM Regulation S-AM: Limitations on Affiliate Marketing § 248.123 Contents of opt out notice; consolidated and equivalent notices. (a) Contents of opt out...) The name of the affiliate(s) providing the notice. If the notice is provided jointly by multiple...

12 CFR 571.21 - Affiliate marketing opt-out and exceptions.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 12 Banks and Banking 6 2014-01-01 2012-01-01 true Affiliate marketing opt-out and exceptions. 571... CREDIT REPORTING Affiliate Marketing § 571.21 Affiliate marketing opt-out and exceptions. (a) Initial... that you receive from an affiliate to make a solicitation for marketing purposes to the consumer...

17 CFR 162.9 - Renewal of opt out.

Code of Federal Regulations, 2013 CFR

2013-04-01

... CONSUMER INFORMATION UNDER THE FAIR CREDIT REPORTING ACT Business Affiliate Marketing Rules § 162.9 Renewal... opt-out elections can expire in a period of no less than five years, an affiliate that has or... consumer after such time in order to allow its affiliates to make solicitations. After the opt-out election...

12 CFR 222.27 - Renewal of opt-out.

Code of Federal Regulations, 2014 CFR

2014-01-01

... (CONTINUED) FAIR CREDIT REPORTING (REGULATION V) Affiliate Marketing § 222.27 Renewal of opt-out. (a) Renewal... solicitations based on eligibility information you receive from an affiliate to a consumer who previously opted... for a period of at least five years as provided in § 222.22(b) of this part. (3) Affiliates who may...

12 CFR 222.27 - Renewal of opt-out.

Code of Federal Regulations, 2013 CFR

2013-01-01

... (CONTINUED) FAIR CREDIT REPORTING (REGULATION V) Affiliate Marketing § 222.27 Renewal of opt-out. (a) Renewal... solicitations based on eligibility information you receive from an affiliate to a consumer who previously opted... for a period of at least five years as provided in § 222.22(b) of this part. (3) Affiliates who may...

12 CFR 222.27 - Renewal of opt-out.

Code of Federal Regulations, 2011 CFR

2011-01-01

... CREDIT REPORTING (REGULATION V) Affiliate Marketing § 222.27 Renewal of opt-out. (a) Renewal notice and... based on eligibility information you receive from an affiliate to a consumer who previously opted out... period of at least five years as provided in § 222.22(b) of this part. (3) Affiliates who may provide the...

12 CFR 571.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2012 CFR

2012-01-01

... Affiliate Marketing § 571.26 Delivery of opt-out notices. (a) In general. The opt-out notice must be... consumer may reasonably be expected to receive actual notice if the affiliate providing the notice: (1... agreed to receive electronic disclosures by e-mail from the affiliate providing the notice; or (4) Posts...

12 CFR 571.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2014 CFR

2014-01-01

... Affiliate Marketing § 571.26 Delivery of opt-out notices. (a) In general. The opt-out notice must be... consumer may reasonably be expected to receive actual notice if the affiliate providing the notice: (1... agreed to receive electronic disclosures by e-mail from the affiliate providing the notice; or (4) Posts...

12 CFR 717.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2014 CFR

2014-01-01

... CREDIT REPORTING Affiliate Marketing § 717.26 Delivery of opt-out notices. (a) In general. The opt-out... of actual notice. A consumer may reasonably be expected to receive actual notice if the affiliate... to a consumer who has agreed to receive electronic disclosures by e-mail from the affiliate providing...

12 CFR 717.26 - Delivery of opt-out notices.

Code of Federal Regulations, 2013 CFR

2013-01-01

... CREDIT REPORTING Affiliate Marketing § 717.26 Delivery of opt-out notices. (a) In general. The opt-out... of actual notice. A consumer may reasonably be expected to receive actual notice if the affiliate... to a consumer who has agreed to receive electronic disclosures by e-mail from the affiliate providing...

17 CFR 248.123 - Contents of opt out notice; consolidated and equivalent notices.

Code of Federal Regulations, 2013 CFR

2013-04-01

... EXCHANGE COMMISSION (CONTINUED) REGULATIONS S-P AND S-AM Regulation S-AM: Limitations on Affiliate Marketing § 248.123 Contents of opt out notice; consolidated and equivalent notices. (a) Contents of opt out...) The name of the affiliate(s) providing the notice. If the notice is provided jointly by multiple...