Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections.

PubMed

Meek, Garrett A; Levine, Benjamin G

2016-05-14

We demonstrate that though exact in principle, the expansion of the total molecular wave function as a sum over adiabatic Born-Oppenheimer (BO) vibronic states makes inclusion of the second-derivative nonadiabatic energy term near conical intersections practically problematic. In order to construct a well-behaved molecular wave function that has density at a conical intersection, the individual BO vibronic states in the summation must be discontinuous. When the second-derivative nonadiabatic terms are added to the Hamiltonian, singularities in the diagonal BO corrections (DBOCs) of the individual BO states arise from these discontinuities. In contrast to the well-known singularities in the first-derivative couplings at conical intersections, these singularities are non-integrable, resulting in undefined DBOC matrix elements. Though these singularities suggest that the exact molecular wave function may not have density at the conical intersection point, there is no physical basis for this constraint. Instead, the singularities are artifacts of the chosen basis of discontinuous functions. We also demonstrate that continuity of the total molecular wave function does not require continuity of the individual adiabatic nuclear wave functions. We classify nonadiabatic molecular dynamics methods according to the constraints placed on wave function continuity and analyze their formal properties. Based on our analysis, it is recommended that the DBOC be neglected when employing mixed quantum-classical methods and certain approximate quantum dynamical methods in the adiabatic representation.

Intralines of quasi-conical intersections on torsion planes: methylamine as a case study.

PubMed

Levi, C; Halász, G J; Vibók, A; Bar, I; Zeiri, Y; Kosloff, R; Baer, M

2009-06-18

Recently we reported on a novel feature associated with the intersection of the two lowest states (1)A' and (1)A'' of the methylamine (J. Chem. Phys. 2008, 128, 244302). We established the existence of a finite (closed) line of conical intersections (ci), namely, a finite seam, located in the HC-NHH symmetry plane, a line that is formed by moving a single hydrogen on that plane while locking the positions of the (six) other atoms. In the present article, this study is extended to the corresponding torsion planes formed by rotating the methyl group around the CN axis. The torsion planes, in contrast with the HC-NHH symmetry plane, do not satisfy the symmetry feature that enables the seam just mentioned. Nevertheless, the calculated nonadiabatic coupling terms (NACTs) resemble features similar to those encountered in the HC-NHH symmetry plane. Following a tedious numerical study supported by a theoretical model (Section III), it was verified that these NACTs may become similar to those on the symmetry plane, sometimes even to the level of almost no distinction, but lack one basic feature; namely, they are not singular and therefore do not form topological effects.

Combinatorial invariants and covariants as tools for conical intersections.

PubMed

Ryb, Itai; Baer, Roi

2004-12-01

The combinatorial invariant and covariant are introduced as practical tools for analysis of conical intersections in molecules. The combinatorial invariant is a quantity depending on adiabatic electronic states taken at discrete nuclear configuration points. It is invariant to the phase choice (gauge) of these states. In the limit that the points trace a loop in nuclear configuration space, the value of the invariant approaches the corresponding Berry phase factor. The Berry phase indicates the presence of an odd or even number of conical intersections on surfaces bounded by these loops. Based on the combinatorial invariant, we develop a computationally simple and efficient method for locating conical intersections. The method is robust due to its use of gauge invariant nature. It does not rely on the landscape of intersecting potential energy surfaces nor does it require the computation of nonadiabatic couplings. We generalize the concept to open paths and combinatorial covariants for higher dimensions obtaining a technique for the construction of the gauge-covariant adiabatic-diabatic transformation matrix. This too does not make use of nonadiabatic couplings. The importance of using gauge-covariant expressions is underlined throughout. These techniques can be readily implemented by standard quantum chemistry codes. (c) 2004 American Institute of Physics.

Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

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

Zhu, Xiaolei, E-mail: virtualzx@gmail.com; Yarkony, David R., E-mail: yarkony@jhu.edu

2014-01-14

A recently reported algorithm for representing adiabatic states coupled by conical intersections using a quasi-diabatic state Hamiltonian in four and five atom systems is extended to treat nonadiabatic processes in considerably larger molecules. The method treats all internal degrees of freedom and uses electronic structure data from ab initio multireference configuration interaction wave functions with nuclear configuration selection based on quasi-classical surface hopping trajectories. The method is shown here to be able to treat ∼30 internal degrees of freedom including dissociative and large amplitude internal motion. Two procedures are introduced which are essential to the algorithm, a null space projectormore » which removes basis functions from the fitting process until they are needed and a partial diagonalization technique which allows for automated, but accurate, treatment of the vicinity of extended seams of conical intersections of two or more states. These procedures are described in detail. The method is illustrated using the photodissociaton of phenol, C{sub 6}H{sub 5}OH(X{sup ~1}A{sup ′}) + hv → C{sub 6}H{sub 5}OH(A{sup ~1}A{sup ′}, B{sup ~1}A{sup ′′}) → C{sub 6}H{sub 5}O(X{sup ~2}B{sub 1}, A{sup ~2}B{sub 2}) + H as a test case. Ab initio electronic structure data for the 1,2,3{sup 1}A states of phenol, which are coupled by conical intersections, are obtained from multireference first order configuration interaction wave functions. The design of bases to simultaneously treat large amplitude motion and dissociation is described, as is the ability of the fitting procedure to smooth the irregularities in the electronic energies attributable to the orbital changes that are inherent to nonadiabatic processes.« less

Imaging CF3I conical intersection and photodissociation dynamics by ultrafast electron diffraction

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

Yang, Jie

Conical intersections play a critical role in excited state dynamics of polyatomic molecules, as they govern the reaction pathways of many nonadiabatic processes. However, ultrafast probes have lacked sufficient spatial resolution to image wavepacket trajectories through these intersections directly. Here we present the simultaneous experimental characterization of one-photon and two-photon excitation channels in isolated CF3I molecules using ultrafast gas phase electron diffraction. In the two-photon channel, we have mapped out the real space trajectories of a coherent nuclear wavepacket, which bifurcates onto two potential energy surfaces when passing through a conical intersection. In the one-photon channel, we have resolved excitationmore » of both the umbrella and the breathing vibrational modes in the CF3 fragment in multiple nuclear dimensions. These findings benchmark and validate ab-initio nonadiabatic dynamics calculations.« less

Understanding the Conics through Augmented Reality

ERIC Educational Resources Information Center

Salinas, Patricia; Pulido, Ricardo

2017-01-01

This paper discusses the production of a digital environment to foster the learning of conics through augmented reality. The name conic refers to curves obtained by the intersection of a plane with a right circular conical surface. The environment gives students the opportunity to interact with the cone and the plane as virtual objects in real…

Anomalous Symmetries Of The Rovibrational Levels of HO2: Consequences Of A Conical Intersection

NASA Technical Reports Server (NTRS)

Barclay, V. J.; Dateo, C. E.; Hamilton, I. P.; Kendrick, B.; Pack, R. T.; Schwenke, D. W.; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

We show that the geometric phase arising from a conical intersection of the lowest potential energy surfaces of HO2 causes its bending vibrational wavefunctions to be double valued, which allows them to be locally symmetric on one side of the intersection and locally antisymmetric on the other. The material of the proposed publication was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

Generalized trajectory surface hopping method based on the Zhu-Nakamura theory

NASA Astrophysics Data System (ADS)

Oloyede, Ponmile; Mil'nikov, Gennady; Nakamura, Hiroki

2006-04-01

We present a generalized formulation of the trajectory surface hopping method applicable to a general multidimensional system. The method is based on the Zhu-Nakamura theory of a nonadiabatic transition and therefore includes the treatment of classically forbidden hops. The method uses a generalized recipe for the conservation of angular momentum after forbidden hops and an approximation for determining a nonadiabatic transition direction which is crucial when the coupling vector is unavailable. This method also eliminates the need for a rigorous location of the seam surface, thereby ensuring its applicability to a wide class of chemical systems. In a test calculation, we implement the method for the DH2+ system, and it shows a remarkable agreement with the previous results of C. Zhu, H. Kamisaka, and H. Nakamura, [J. Chem. Phys. 116, 3234 (2002)]. We then apply it to a diatomic-in-molecule model system with a conical intersection, and the results compare well with exact quantum calculations. The successful application to the conical intersection system confirms the possibility of directly extending the present method to an arbitrary potential of general topology.

A comparative study of methods for describing non-adiabatic coupling: diabatic representation of the 1Sigma +/1Pi HOH and HHO conical intersections

NASA Astrophysics Data System (ADS)

Dobbyn, Abigail J.; Knowles, Peter J.

A number of established techniques for obtaining diabatic electronic states in small molecules are critically compared for the example of the X and B states in the water molecule, which contribute to the two lowest-energy conical intersections. Integration of the coupling matrix elements and analysis of configuration mixing coefficients both produce reliable diabatic states globally. Methods relying on diagonalization of dipole moment and angular momentum operators are shown to fail in large regions of coordinate space. However, the use of transition angular momentum matrix elements involving the A state, which is degenerate with B at the conical intersections, is successful globally, provided that an appropriate choice of coordinates is made. Long range damping of non-adiabatic coupling to give correct asymptotic mixing angles also is investigated.

A rigorous approach to the formulation of extended Born-Oppenheimer equation for a three-state system

NASA Astrophysics Data System (ADS)

Sarkar, Biplab; Adhikari, Satrajit

If a coupled three-state electronic manifold forms a sub-Hilbert space, it is possible to express the non-adiabatic coupling (NAC) elements in terms of adiabatic-diabatic transformation (ADT) angles. Consequently, we demonstrate: (a) Those explicit forms of the NAC terms satisfy the Curl conditions with non-zero Divergences; (b) The formulation of extended Born-Oppenheimer (EBO) equation for any three-state BO system is possible only when there exists coordinate independent ratio of the gradients for each pair of ADT angles leading to zero Curls at and around the conical intersection(s). With these analytic advancements, we formulate a rigorous EBO equation and explore its validity as well as necessity with respect to the approximate one (Sarkar and Adhikari, J Chem Phys 2006, 124, 074101) by performing numerical calculations on two different models constructed with different chosen forms of the NAC elements.

Introducing Conics without Eccentricity

ERIC Educational Resources Information Center

Glaister, Elizabeth M.; Glaister, Paul

2006-01-01

This note provides a self-contained introduction to conics as loci of points equidistant from circles, lines and points, including a study of the loci of points equidistant from two circles, separated, intersecting or touching. (Contains 1 table and 8 figures.)

Role of electronic correlations in photoionization of NO2 in the vicinity of the 2A1/2B2 conical intersection.

PubMed

Brambila, Danilo S; Harvey, Alex G; Houfek, Karel; Mašín, Zdeněk; Smirnova, Olga

2017-08-02

We present the first ab initio multi-channel photoionization calculations for NO 2 in the vicinity of the 2 A 1 / 2 B 2 conical intersection, for a range of nuclear geometries, using our newly developed set of tools based on the ab initio multichannel R-matrix method. Electronic correlation is included in both the neutral and the scattering states of the molecule via configuration interaction. Configuration mixing is especially important around conical intersections and avoided crossings, both pertinent for NO 2 , and manifests itself via significant variations in photoelectron angular distributions. The method allows for a balanced and accurate description of the photoionization/photorecombination for a number of different ionic channels in a wide range of photoelectron energies up to 100 eV. Proper account of electron correlations is crucial for interpreting time-resolved signals in photoelectron spectroscopy and high harmonic generation (HHG) from polyatomic molecules.

Diabatization for Time-Dependent Density Functional Theory: Exciton Transfers and Related Conical Intersections.

PubMed

Tamura, Hiroyuki

2016-11-23

Intermolecular exciton transfers and related conical intersections are analyzed by diabatization for time-dependent density functional theory. The diabatic states are expressed as a linear combination of the adiabatic states so as to emulate the well-defined reference states. The singlet exciton coupling calculated by the diabatization scheme includes contributions from the Coulomb (Förster) and electron exchange (Dexter) couplings. For triplet exciton transfers, the Dexter coupling, charge transfer integral, and diabatic potentials of stacked molecules are calculated for analyzing direct and superexchange pathways. We discuss some topologies of molecular aggregates that induce conical intersections on the vanishing points of the exciton coupling, namely boundary of H- and J-aggregates and T-shape aggregates, as well as canceled exciton coupling to the bright state of H-aggregate, i.e., selective exciton transfer to the dark state. The diabatization scheme automatically accounts for the Berry phase by fixing the signs of reference states while scanning the coordinates.

Signatures of a conical intersection in photofragment distributions and absorption spectra: Photodissociation in the Hartley band of ozone

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

Picconi, David; Grebenshchikov, Sergy Yu., E-mail: Sergy.Grebenshchikov@ch.tum.de

Photodissociation of ozone in the near UV is studied quantum mechanically in two excited electronic states coupled at a conical intersection located outside the Franck-Condon zone. The calculations, performed using recent ab initio PESs, provide an accurate description of the photodissociation dynamics across the Hartley/Huggins absorption bands. The observed photofragment distributions are reproduced in the two electronic dissociation channels. The room temperature absorption spectrum, constructed as a Boltzmann average of many absorption spectra of rotationally excited parent ozone, agrees with experiment in terms of widths and intensities of diffuse structures. The exit channel conical intersection contributes to the coherent broadeningmore » of the absorption spectrum and directly affects the product vibrational and translational distributions. The photon energy dependences of these distributions are strikingly different for fragments created along the adiabatic and the diabatic paths through the intersection. They can be used to reverse engineer the most probable geometry of the non-adiabatic transition. The angular distributions, quantified in terms of the anisotropy parameter β, are substantially different in the two channels due to a strong anticorrelation between β and the rotational angular momentum of the fragment O{sub 2}.« less

Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole

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

Sellner, Bernhard; Barbatti, Mario; Lischka, Hans

The photochemical ring opening process in pyrrole has been investigated by performing classical on-the-fly dynamics using the multiconfiguration self-consistent field method for the computation of energies and energy gradients. As starting point for the dynamics the conical intersection corresponding to the ring-puckered ring-opened structure, determined previously [Barbatti et al., J. Chem. Phys. 125, 164323 (2006)], has been chosen. Two sets of initial conditions for the nuclear velocities were constructed: (i) nuclear velocities in the branching (g,h) plane of the conical intersection and (ii) statistical distribution for all atoms. Both sets of initial conditions show very similar results. Reactive trajectories aremore » only found in a very limited sector in the (g,h) plane and reaction products are very similar. Within the simulation time of 1 ps, ring opening of pyrrole to the biradical NH=CH-CH-CH=CH chain followed by ring closure to a substituted cyclopropene structure (NH=CH-C{sub 3}H{sub 3}) is observed. The computed structural data correlate well with the experimentally observed dissociation products.« less

Population branching in the conical intersection of the retinal chromophore revealed by multipulse ultrafast optical spectroscopy.

PubMed

Zgrablić, Goran; Novello, Anna Maria; Parmigiani, Fulvio

2012-01-18

The branching ratio of the excited-state population at the conical intersection between the S(1) and S(0) energy surfaces (Φ(CI)) of a protonated Schiff base of all-trans retinal in protic and aprotic solvents was studied by multipulse ultrafast transient absorption spectroscopy. In particular, pump-dump-probe experiments allowed to isolate the S(1) reactive state and to measure the photoisomerization time constant with unprecedented precision. Starting from these results, we demonstrate that the polarity of the solvent is the key factor influencing the Φ(CI) and the photoisomerization yield. © 2011 American Chemical Society

Evolution of electron density towards the conical intersection of a nucleic acid purine

NASA Astrophysics Data System (ADS)

Gutiérrez-Arzaluz, Luis; Ramírez-Palma, David; Buitrón-Cabrera, Frida; Rocha-Rinza, Tomás; Cortés-Guzmán, Fernando; Peon, Jorge

2017-09-01

We analyzed the evolution of the electron density across the S0 and S1 states potential energy curves of hypoxanthine (Hx) using the Quantum Theory of Atoms in Molecules (QTAIM). Examination of QTAIM energies and electronic populations indicates that charge transfer processes are important in the stabilization of the S1 state towards the Conical Intersection (CI) which confers to Hx its photostability. Our results point that the rise of energy of the S0 state approaching the CI is accompanied by a loss of aromaticity of hypoxanthine. Overall, the analyses presented herein give important insights on the photostability of nucleobases.

QTAIM and Stress Tensor Characterization of Intramolecular Interactions Along Dynamics Trajectories of a Light-Driven Rotary Molecular Motor.

PubMed

Wang, Lingling; Huan, Guo; Momen, Roya; Azizi, Alireza; Xu, Tianlv; Kirk, Steven R; Filatov, Michael; Jenkins, Samantha

2017-06-29

A quantum theory of atoms in molecules (QTAIM) and stress tensor analysis was applied to analyze intramolecular interactions influencing the photoisomerization dynamics of a light-driven rotary molecular motor. For selected nonadiabatic molecular dynamics trajectories characterized by markedly different S 1 state lifetimes, the electron densities were obtained using the ensemble density functional theory method. The analysis revealed that torsional motion of the molecular motor blades from the Franck-Condon point to the S 1 energy minimum and the S 1 /S 0 conical intersection is controlled by two factors: greater numbers of intramolecular bonds before the hop-time and unusually strongly coupled bonds between the atoms of the rotor and the stator blades. This results in the effective stalling of the progress along the torsional path for an extended period of time. This finding suggests a possibility of chemical tuning of the speed of photoisomerization of molecular motors and related molecular switches by reshaping their molecular backbones to decrease or increase the degree of coupling and numbers of intramolecular bond critical points as revealed by the QTAIM/stress tensor analysis of the electron density. Additionally, the stress tensor scalar and vector analysis was found to provide new methods to follow the trajectories, and from this, new insight was gained into the behavior of the S 1 state in the vicinity of the conical intersection.

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

NASA Astrophysics Data System (ADS)

Shiozaki, Toru; Győrffy, Werner; Celani, Paolo; Werner, Hans-Joachim

2011-08-01

The extended multireference quasi-degenerate perturbation theory, proposed by Granovsky [J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state complete active space second-order perturbation theory (XMS-CASPT2). The first-order wavefunction is expanded in terms of the union of internally contracted basis functions generated from all the reference functions, which guarantees invariance of the theory with respect to unitary rotations of the reference functions. The method yields improved potentials in the vicinity of avoided crossings and conical intersections. The theory for computing nuclear energy gradients for MS-CASPT2 and XMS-CASPT2 is also presented and the first implementation of these gradient methods is reported. A number of illustrative applications of the new methods are presented.

Coherent Control About a Conical Intersection

NASA Astrophysics Data System (ADS)

Liekhus-Schmaltz, Chelsea; McCracken, Gregory; Kaldun, Andreas; Cryan, James P.; Bucksbaum, Philip H.

2017-04-01

Conical intersections (CIs) are degeneracies between molecular potential energy surfaces that occur in essentially all molecules with more than three atoms. Many studies have established that CIs allow for non-Born-Oppenheimer (non-adiabatic) molecular dynamics. In addition, CIs have many useful attributes for coherent control that have not been fully studied. Here we demonstrate two modes of control around a CI that make use of these properties. The first method uses a continuous light field, resonant absorption, and stimulated emission to control the population on two intersecting electronic states. The second method uses a pulsed light field and the geometric phase accumulated by a wavepacket traversing a CI to control the shape of the wavepacket. This work was supported by the National Science Foundation under Grant No. PHY-0649578, the DOE SCGSR fellowship program, and the DOE, Office of Science, BES, Chemical Sciences, Geosciences, and Biosciences Division.

Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections

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

Xie, Changjian; Kendrick, Brian K.; Yarkony, David R.

As a manifestation of the molecular Aharonov–Bohm effect, tunneling-facilitated dissociation under a conical intersection (CI) requires the inclusion of the geometric phase (GP) to ensure a single-valued adiabatic wave function encircling the CI. Here, we demonstrate using a simple two-dimensional model that the GP induces destructive interference for vibrational states with even quanta in the coupling mode, but it leads to constructive interference for those with odd quanta. The interference patterns are manifested in tunneling wave functions and clearly affect the tunneling lifetime. Furthermore, we show that the inclusion of the diagonal Born–Oppenheimer correction is necessary for agreement with exactmore » results.« less

Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections

DOE PAGES

Xie, Changjian; Kendrick, Brian K.; Yarkony, David R.; ...

2017-03-31

As a manifestation of the molecular Aharonov–Bohm effect, tunneling-facilitated dissociation under a conical intersection (CI) requires the inclusion of the geometric phase (GP) to ensure a single-valued adiabatic wave function encircling the CI. Here, we demonstrate using a simple two-dimensional model that the GP induces destructive interference for vibrational states with even quanta in the coupling mode, but it leads to constructive interference for those with odd quanta. The interference patterns are manifested in tunneling wave functions and clearly affect the tunneling lifetime. Furthermore, we show that the inclusion of the diagonal Born–Oppenheimer correction is necessary for agreement with exactmore » results.« less

Ab initio multiple spawning dynamics study of dimethylnitramine and dimethylnitramine-Fe complex to model their ultrafast nonadiabatic chemistry

NASA Astrophysics Data System (ADS)

Bera, Anupam; Ghosh, Jayanta; Bhattacharya, Atanu

2017-07-01

Conical intersections are now firmly established to be the key features in the excited electronic state processes of polyatomic energetic molecules. In the present work, we have explored conical intersection-mediated nonadiabatic chemical dynamics of a simple analogue nitramine molecule, dimethylnitramine (DMNA, containing one N-NO2 energetic group), and its complex with an iron atom (DMNA-Fe). For this task, we have used the ab initio multiple spawning (AIMS) dynamics simulation at the state averaged-complete active space self-consistent field(8,5)/6-31G(d) level of theory. We have found that DMNA relaxes back to the ground (S0) state following electronic excitation to the S1 excited state [which is an (n,π*) excited state] with a time constant of approximately 40 fs. This AIMS result is in very good agreement with the previous surface hopping-result and femtosecond laser spectroscopy result. DMNA does not dissociate during this fast internal conversion from the S1 to the S0 state. DMNA-Fe also undergoes extremely fast relaxation from the upper S1 state to the S0 state; however, this relaxation pathway is dissociative in nature. DMNA-Fe undergoes initial Fe-O, N-O, and N-N bond dissociations during relaxation from the upper S1 state to the ground S0 state through the respective conical intersection. The AIMS simulation reveals the branching ratio of these three channels as N-N:Fe-O:N-O = 6:3:1 (based on 100 independent simulations). Furthermore, the AIMS simulation reveals that the Fe-O bond dissociation channel exhibits the fastest (time constant 24 fs) relaxation, while the N-N bond dissociation pathway features the slowest (time constant 128 fs) relaxation. An intermediate time constant (30 fs) is found for the N-O bond dissociation channel. This is the first nonadiabatic chemical dynamics study of metal-contained energetic molecules through conical intersections.

Diabatic models with transferrable parameters for generalized chemical reactions

NASA Astrophysics Data System (ADS)

Reimers, Jeffrey R.; McKemmish, Laura K.; McKenzie, Ross H.; Hush, Noel S.

2017-05-01

Diabatic models applied to adiabatic electron-transfer theory yield many equations involving just a few parameters that connect ground-state geometries and vibration frequencies to excited-state transition energies and vibration frequencies to the rate constants for electron-transfer reactions, utilizing properties of the conical-intersection seam linking the ground and excited states through the Pseudo Jahn-Teller effect. We review how such simplicity in basic understanding can also be obtained for general chemical reactions. The key feature that must be recognized is that electron-transfer (or hole transfer) processes typically involve one electron (hole) moving between two orbitals, whereas general reactions typically involve two electrons or even four electrons for processes in aromatic molecules. Each additional moving electron leads to new high-energy but interrelated conical-intersection seams that distort the shape of the critical lowest-energy seam. Recognizing this feature shows how conical-intersection descriptors can be transferred between systems, and how general chemical reactions can be compared using the same set of simple parameters. Mathematical relationships are presented depicting how different conical-intersection seams relate to each other, showing that complex problems can be reduced into an effective interaction between the ground-state and a critical excited state to provide the first semi-quantitative implementation of Shaik’s “twin state” concept. Applications are made (i) demonstrating why the chemistry of the first-row elements is qualitatively so different to that of the second and later rows, (ii) deducing the bond-length alternation in hypothetical cyclohexatriene from the observed UV spectroscopy of benzene, (iii) demonstrating that commonly used procedures for modelling surface hopping based on inclusion of only the first-derivative correction to the Born-Oppenheimer approximation are valid in no region of the chemical parameter space, and (iv), demonstrating the types of chemical reactions that may be suitable for exploitation as a chemical qubit in some quantum information processor.

Exciplexes and conical intersections lead to fluorescence quenching in π-stacked dimers of 2-aminopurine with natural purine nucleobases†

PubMed Central

Liang, JingXin; Nguyen, Quynh L.; Matsika, Spiridoula

2016-01-01

Fluorescent analogues of the natural DNA bases are useful in the study of nucleic acids’ structure and dynamics. 2-Aminopurine (2AP) is a widely used analogue with environmentally sensitive fluorescence behavior. The quantum yield of 2AP has been found to be significantly decreased when engaged in π-stacking interactions with the native bases. We present a theoretical study on fluorescence quenching mechanisms in dimers of 2AP π-stacked with adenine or guanine as in natural DNA. Relaxation pathways on the potential energy surfaces of the first excited states have been computed and reveal the importance of exciplexes and conical intersections in the fluorescence quenching process. PMID:23625036

Combined gradient projection/single component artificial force induced reaction (GP/SC-AFIR) method for an efficient search of minimum energy conical intersection (MECI) geometries

NASA Astrophysics Data System (ADS)

Harabuchi, Yu; Taketsugu, Tetsuya; Maeda, Satoshi

2017-04-01

We report a new approach to search for structures of minimum energy conical intersection (MECIs) automatically. Gradient projection (GP) method and single component artificial force induced reaction (SC-AFIR) method were combined in the present approach. As case studies, MECIs of benzene and naphthalene between their ground and first excited singlet electronic states (S0/S1-MECIs) were explored. All S0/S1-MECIs reported previously were obtained automatically. Furthermore, the number of force calculations was reduced compared to the one required in the previous search. Improved convergence in a step in which various geometrical displacements are induced by SC-AFIR would contribute to the cost reduction.

Two-beam-excited conical emission.

PubMed

Kauranen, M; Maki, J J; Gaeta, A L; Boyd, R W

1991-06-15

We describe a conical emission process that occurs when two beams of near-resonant light intersect as they pass through sodium vapor. The light is emitted on the surface of a circular cone that is centered on the bisector of the two applied beams and has an angular extent equal to the crossing angle of the two applied beams. We ascribe the origin of this effect to a perfectly phase-matched four-wave mixing process.

Sub-500 fs electronically nonadiabatic chemical dynamics of energetic molecules from the S1 excited state: Ab initio multiple spawning study

NASA Astrophysics Data System (ADS)

Ghosh, Jayanta; Gajapathy, Harshad; Konar, Arindam; Narasimhaiah, Gowrav M.; Bhattacharya, Atanu

2017-11-01

Energetic materials store a large amount of chemical energy. Different ignition processes, including laser ignition and shock or compression wave, initiate the energy release process by first promoting energetic molecules to the electronically excited states. This is why a full understanding of initial steps of the chemical dynamics of energetic molecules from the excited electronic states is highly desirable. In general, conical intersection (CI), which is the crossing point of multidimensional electronic potential energy surfaces, is well established as a controlling factor in the initial steps of chemical dynamics of energetic molecules following their electronic excitations. In this article, we have presented different aspects of the ultrafast unimolecular relaxation dynamics of energetic molecules through CIs. For this task, we have employed ab initio multiple spawning (AIMS) simulation using the complete active space self-consistent field (CASSCF) electronic wavefunction and frozen Gaussian-based nuclear wavefunction. The AIMS simulation results collectively reveal that the ultrafast relaxation step of the best energetic molecules (which are known to exhibit very good detonation properties) is completed in less than 500 fs. Many, however, exhibit sub-50 fs dynamics. For example, nitro-containing molecules (including C-NO2, N-NO2, and O-NO2 active moieties) relax back to the ground state in approximately 40 fs through similar (S1/S0)CI conical intersections. The N3-based energetic molecule undergoes the N2 elimination process in 40 fs through the (S1/S0)CI conical intersection. Nitramine-Fe complexes exhibit sub-50 fs Fe-O and N-O bond dissociation through the respective (S1/S0)CI conical intersection. On the other hand, tetrazine-N-oxides, which are known to exhibit better detonation properties than tetrazines, undergo internal conversion in a 400-fs time scale, while the relaxation time of tetrazine is very long (about 100 ns). Many other characteristics of sub-500 fs nonadiabatic decay of energetic molecules are discussed. In the end, many unresolved issues associated with the ultrafast nonadiabatic chemical dynamics of energetic molecules are presented.

Observation of quantum interferences via light-induced conical intersections in diatomic molecules

DOE PAGES

Natan, Adi; Ware, Matthew R.; Prabhudesai, Vaibhav S.; ...

2016-04-07

We observe energy-dependent angle-resolved diffraction patterns in protons from strong-field dissociation of the molecular hydrogen ion H + 2. The interference is a characteristic of dissociation around a laser-induced conical intersection (LICI), which is a point of contact between two surfaces in the dressed 2-dimensional Born-Oppenheimer potential energy landscape of a diatomic molecule in a strong laser field. The interference magnitude and angular period depend strongly on the energy difference between the initial state and the LICI, consistent with coherent diffraction around a cone-shaped potential barrier whose width and thickness depend on the relative energy of the initial state andmore » the cone apex. As a result, these findings are supported by numerical solutions of the time-dependent Schrodinger equation for similar experimental conditions.« less

Observation of quantum interferences via light-induced conical intersections in diatomic molecules

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

Natan, Adi; Ware, Matthew R.; Prabhudesai, Vaibhav S.

We observe energy-dependent angle-resolved diffraction patterns in protons from strong-field dissociation of the molecular hydrogen ion H + 2. The interference is a characteristic of dissociation around a laser-induced conical intersection (LICI), which is a point of contact between two surfaces in the dressed 2-dimensional Born-Oppenheimer potential energy landscape of a diatomic molecule in a strong laser field. The interference magnitude and angular period depend strongly on the energy difference between the initial state and the LICI, consistent with coherent diffraction around a cone-shaped potential barrier whose width and thickness depend on the relative energy of the initial state andmore » the cone apex. As a result, these findings are supported by numerical solutions of the time-dependent Schrodinger equation for similar experimental conditions.« less

Absence of internal conical refraction with the spatially dispersive index surface of fluorine; discussion of the orthogonality of the Poynting vector to the index surface.

PubMed

Dettwiller, Luc

2006-04-17

Since 2001 the intrinsic birefringence of fluorine has been accessible to experiment. It is known that its intrinsic anisotropy is entirely due to spatial dispersion, and that the index surface of fluorine and crystals with the same symmetry has seven optical axes, four of them intersecting this surface at pairs of conical points. I point out the fact that there is no internal conical refraction, but only simple refraction (and without walkoff), with these conical points. I also explain why the rays are not a priori normal to the index surface in the case of fluorine because of its spatial dispersion; and I discuss two particular cases of spatial dispersion where the Poynting vector remains orthogonal to the index surface.

Absence of Vacuum Induced Berry Phases without the Rotating Wave Approximation in Cavity QED

NASA Astrophysics Data System (ADS)

Larson, Jonas

2012-01-01

We revisit earlier studies on Berry phases suggested to appear in certain cavity QED settings. It has been especially argued that a nontrivial geometric phase is achievable even in the situation of no cavity photons. We, however, show that such results hinge on imposing the rotating wave approximation (RWA), while without the RWA no Berry phases occur in these schemes. A geometrical interpretation of our results is obtained by introducing semiclassical energy surfaces which in a simple way brings out the phase-space dynamics. With the RWA, a conical intersection between the surfaces emerges and encircling it gives rise to the Berry phase. Without the RWA, the conical intersection is absent and therefore the Berry phase vanishes. It is believed that this is a first example showing how the application of the RWA in the Jaynes-Cummings model may lead to false conclusions, regardless of the mutual strengths between the system parameters.

Determining partial differential cross sections for low-energy electron photodetachment involving conical intersections using the solution of a Lippmann-Schwinger equation constructed with standard electronic structure techniques.

PubMed

Han, Seungsuk; Yarkony, David R

2011-05-07

A method for obtaining partial differential cross sections for low energy electron photodetachment in which the electronic states of the residual molecule are strongly coupled by conical intersections is reported. The method is based on the iterative solution to a Lippmann-Schwinger equation, using a zeroth order Hamiltonian consisting of the bound nonadiabatically coupled residual molecule and a free electron. The solution to the Lippmann-Schwinger equation involves only standard electronic structure techniques and a standard three-dimensional free particle Green's function quadrature for which fast techniques exist. The transition dipole moment for electron photodetachment, is a sum of matrix elements each involving one nonorthogonal orbital obtained from the solution to the Lippmann-Schwinger equation. An expression for the electron photodetachment transition dipole matrix element in terms of Dyson orbitals, which does not make the usual orthogonality assumptions, is derived.

Dynamical correlation effects on photoisomerization: Ab initio multiple spawning dynamics with MS-CASPT2 for a model trans-protonated Schiff base

DOE PAGES

Liu, Lihong; Liu, Jian; Martinez, Todd J.

2015-12-17

Here, we investigate the photoisomerization of a model retinal protonated Schiff base (trans-PSB3) using ab initio multiple spawning (AIMS) based on multi-state second order perturbation theory (MSPT2). Discrepancies between the photodynamical mechanism computed with three-root state-averaged complete active space self-consistent field (SA-3-CASSCF, which does not include dynamic electron correlation effects) and MSPT2 show that dynamic correlation is critical in this photoisomerization reaction. Furthermore, we show that the photodynamics of trans-PSB3 is not well described by predictions based on minimum energy conical intersections (MECIs) or minimum energy conical intersection (CI) seam paths. Instead, most of the CIs involved in the photoisomerizationmore » are far from MECIs and minimum energy CI seam paths. Thus, both dynamical nuclear effects and dynamic electron correlation are critical to understanding the photochemical mechanism.« less

Conical : An extended module for computing a numerically satisfactory pair of solutions of the differential equation for conical functions

NASA Astrophysics Data System (ADS)

Dunster, T. M.; Gil, A.; Segura, J.; Temme, N. M.

2017-08-01

Conical functions appear in a large number of applications in physics and engineering. In this paper we describe an extension of our module Conical (Gil et al., 2012) for the computation of conical functions. Specifically, the module includes now a routine for computing the function R-1/2+ iτ m (x) , a real-valued numerically satisfactory companion of the function P-1/2+ iτ m (x) for x > 1. In this way, a natural basis for solving Dirichlet problems bounded by conical domains is provided. The module also improves the performance of our previous algorithm for the conical function P-1/2+ iτ m (x) and it includes now the computation of the first order derivative of the function. This is also considered for the function R-1/2+ iτ m (x) in the extended algorithm.

Non-Condon equilibrium Fermi’s golden rule electronic transition rate constants via the linearized semiclassical method

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

Sun, Xiang; Geva, Eitan

2016-06-28

In this paper, we test the accuracy of the linearized semiclassical (LSC) expression for the equilibrium Fermi’s golden rule rate constant for electronic transitions in the presence of non-Condon effects. We do so by performing a comparison with the exact quantum-mechanical result for a model where the donor and acceptor potential energy surfaces are parabolic and identical except for shifts in the equilibrium energy and geometry, and the coupling between them is linear in the nuclear coordinates. Since non-Condon effects may or may not give rise to conical intersections, both possibilities are examined by considering: (1) A modified Garg-Onuchic-Ambegaokar modelmore » for charge transfer in the condensed phase, where the donor-acceptor coupling is linear in the primary mode coordinate, and for which non-Condon effects do not give rise to a conical intersection; (2) the linear vibronic coupling model for electronic transitions in gas phase molecules, where non-Condon effects give rise to conical intersections. We also present a comprehensive comparison between the linearized semiclassical expression and a progression of more approximate expressions. The comparison is performed over a wide range of frictions and temperatures for model (1) and over a wide range of temperatures for model (2). The linearized semiclassical method is found to reproduce the exact quantum-mechanical result remarkably well for both models over the entire range of parameters under consideration. In contrast, more approximate expressions are observed to deviate considerably from the exact result in some regions of parameter space.« less

Analytical Investigation of Elastic Thin-Walled Cylinder and Truncated Cone Shell Intersection Under Internal Pressure.

PubMed

Zamani, J; Soltani, B; Aghaei, M

2014-10-01

An elastic solution of cylinder-truncated cone shell intersection under internal pressure is presented. The edge solution theory that has been used in this study takes bending moments and shearing forces into account in the thin-walled shell of revolution element. The general solution of the cone equations is based on power series method. The effect of cone apex angle on the stress distribution in conical and cylindrical parts of structure is investigated. In addition, the effect of the intersection and boundary locations on the circumferential and longitudinal stresses is evaluated and it is shown that how quantitatively they are essential.

Non-Condon nonequilibrium Fermi’s golden rule rates from the linearized semiclassical method

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

Sun, Xiang; Geva, Eitan

2016-08-14

The nonequilibrium Fermi’s golden rule describes the transition between a photoexcited bright donor electronic state and a dark acceptor electronic state, when the nuclear degrees of freedom start out in a nonequilibrium state. In a previous paper [X. Sun and E. Geva, J. Chem. Theory Comput. 12, 2926 (2016)], we proposed a new expression for the nonequilibrium Fermi’s golden rule within the framework of the linearized semiclassical approximation and based on the Condon approximation, according to which the electronic coupling between donor and acceptor is assumed constant. In this paper we propose a more general expression, which is applicable tomore » the case of non-Condon electronic coupling. We test the accuracy of the new non-Condon nonequilibrium Fermi’s golden rule linearized semiclassical expression on a model where the donor and acceptor potential energy surfaces are parabolic and identical except for shifts in the equilibrium energy and geometry, and the coupling between them is linear in the nuclear coordinates. Since non-Condon effects may or may not give rise to conical intersections, both possibilities are examined by considering the following: (1) A modified Garg-Onuchic-Ambegaokar model for charge transfer in the condensed phase, where the donor-acceptor coupling is linear in the primary-mode coordinate, and for which non-Condon effects do not give rise to a conical intersection; (2) the linear vibronic coupling model for electronic transitions in gas phase molecules, where non-Condon effects give rise to conical intersections. We also present a comprehensive comparison between the linearized semiclassical expression and a progression of more approximate expressions, in both normal and inverted regions, and over a wide range of initial nonequilibrium states, temperatures, and frictions.« less

Initial mechanisms for the decomposition of electronically excited energetic materials: 1,5′-BT, 5,5′-BT, and AzTT

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

Yuan, Bing; Yu, Zijun; Bernstein, Elliot R., E-mail: erb@lamar.Colostate.edu

2015-03-28

Decomposition of nitrogen-rich energetic materials 1,5′-BT, 5,5′-BT, and AzTT (1,5′-Bistetrazole, 5,5′-Bistetrazole, and 5-(5-azido-(1 or 4)H-1,2,4-triazol-3-yl)tetrazole, respectively), following electronic state excitation, is investigated both experimentally and theoretically. The N{sub 2} molecule is observed as an initial decomposition product from the three materials, subsequent to UV excitation, with a cold rotational temperature (<30 K). Initial decomposition mechanisms for these three electronically excited materials are explored at the complete active space self-consistent field (CASSCF) level. Potential energy surface calculations at the CASSCF(12,8)/6-31G(d) level illustrate that conical intersections play an essential role in the decomposition mechanism. Electronically excited S{sub 1} molecules can non-adiabatically relaxmore » to their ground electronic states through (S{sub 1}/S{sub 0}){sub CI} conical intersections. 1,5′-BT and 5,5′-BT materials have several (S{sub 1}/S{sub 0}){sub CI} conical intersections between S{sub 1} and S{sub 0} states, related to different tetrazole ring opening positions, all of which lead to N{sub 2} product formation. The N{sub 2} product for AzTT is formed primarily by N–N bond rupture of the –N{sub 3} group. The observed rotational energy distributions for the N{sub 2} products are consistent with the final structures of the respective transition states for each molecule on its S{sub 0} potential energy surface. The theoretically derived vibrational temperature of the N{sub 2} product is high, which is similar to that found for energetic salts and molecules studied previously.« less

Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.

PubMed

Gao, Jiali; Grofe, Adam; Ren, Haisheng; Bao, Peng

2016-12-15

A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensionality of the conical intersections between strongly coupled dissociative potential energy surfaces. A dynamic-then-static framework for treating electron correlation is developed to first incorporate dynamic correlation into contracted state functions through block-localized Kohn-Sham density functional theory (KSDFT), followed by diagonalization of the effective Hamiltonian to include static correlation. MSDFT can be regarded as a hybrid of wave function and density functional theory. The method is built on and makes use of the current approximate density functional developed in KSDFT, yet it retains its computational efficiency to treat strongly correlated systems that are problematic for KSDFT but too large for accurate WFT. The results presented in this work show that MSDFT can be applied to photochemical processes involving conical intersections.

Nonadiabatic Eigenfunctions Can Have Amplitude, Signed Conical Nodes, or Signed Higher Order Nodes at a Conical Intersection with Circular Symmetry (Open Access Publisher’s Version)

DTIC Science & Technology

2017-09-26

for asymmetric vibrations, I ̂ = |x⟩⟨x| + |y⟩ ⟨y| is the electronic identity operator, and d is the vibrational displacement . The first line is an...positive displacement d in eq 4 gives the Jahn−Teller effect on a particle in a square 2D box46−48 expected from the Hellmann−Feynman theorem.49 The...and 3/2, all of which involve larger displacements than in Table 1. ■ RESULTS Figure 2 provides a complete characterization of the 12 lowest

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection.

PubMed

Gozem, Samer; Melaccio, Federico; Valentini, Alessio; Filatov, Michael; Huix-Rotllant, Miquel; Ferré, Nicolas; Frutos, Luis Manuel; Angeli, Celestino; Krylov, Anna I; Granovsky, Alexander A; Lindh, Roland; Olivucci, Massimo

2014-08-12

We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.

First Principles Dynamics and Coarse-Grained Characterization of Photoisomerization in Complex Environments

ERIC Educational Resources Information Center

Virshup, Aaron Michael

2009-01-01

Photoisomerization of conjugated systems is a common pathway for photomechanical energy conversion in biological chromophores. Such reactions are mediated by conical intersections (CIs)--points of degeneracy between different potential energy surfaces, which efficiently funnel population between electronic states. There are many examples of a…

Gravity settling

DOEpatents

Davis, Hyman R.; Long, R. H.; Simone, A. A.

1979-01-01

Solids are separated from a liquid in a gravity settler provided with inclined solid intercepting surfaces to intercept the solid settling path to coalesce the solids and increase the settling rate. The intercepting surfaces are inverted V-shaped plates, each formed from first and second downwardly inclined upwardly curved intersecting conical sections having their apices at the vessel wall.

Influence of light-induced conical intersection on the photodissociation dynamics of D2(+) starting from individual vibrational levels.

PubMed

Halász, Gábor J; Csehi, András; Vibók, Ágnes; Cederbaum, Lorenz S

2014-12-26

Previous works have shown that dressing of diatomic molecules by standing or by running laser waves gives rise to the appearance of so-called light-induced conical intersections (LICIs). Because of the strong nonadiabatic couplings, the existence of such LICIs may significantly change the dynamical properties of a molecular system. In our former paper (J. Phys. Chem. A 2013, 117, 8528), the photodissociation dynamics of the D(2)(+) molecule were studied in the LICI framework starting the initial vibrational nuclear wave packet from the superposition of all the vibrational states initially produced by ionizing D(2). The present work complements our previous investigation by letting the initial nuclear wave packets start from different individual vibrational levels of D(2)(+), in particular, above the energy of the LICI. The kinetic energy release spectra, the total dissociation probabilities, and the angular distributions of the photofragments are calculated and discussed. An interesting phenomenon has been found in the spectra of the photofragments. Applying the light-induced adiabatic picture supported by LICI, explanations are given for the unexpected structure of the spectra.

Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework

DOE PAGES

Medders, Gregory R.; Alguire, Ethan C.; Jain, Amber; ...

2017-01-18

Here, we employ surface hopping trajectories to model the short-time dynamics of gas-phase and partially solvated 4-(N,N-dimethylamino)benzonitrile (DMABN), a dual fluorescent molecule that is known to undergo a nonadiabatic transition through a conical intersection. To compare theory vs time-resolved fluorescence measurements, we calculate the mixed quantum–classical density matrix and the ensemble averaged transition dipole moment. We introduce a diabatization scheme based on the oscillator strength to convert the TDDFT adiabatic states into diabatic states of L a and L b character. Somewhat surprisingly, we find that the rate of relaxation reported by emission to the ground state is almost 50%more » slower than the adiabatic population relaxation. Although our calculated adiabatic rates are largely consistent with previous theoretical calculations and no obvious effects of decoherence are seen, the diabatization procedure introduced here enables an explicit picture of dynamics in the branching plane, raising tantalizing questions about geometric phase effects in systems with dozens of atoms.« less

Geometric phase effects in ultracold chemistry

NASA Astrophysics Data System (ADS)

Hazra, Jisha; Naduvalath, Balakrishnan; Kendrick, Brian K.

2016-05-01

In molecules, the geometric phase, also known as Berry's phase, originates from the adiabatic transport of the electronic wavefunction when the nuclei follow a closed path encircling a conical intersection between two electronic potential energy surfaces. It is demonstrated that the inclusion of the geometric phase has an important effect on ultracold chemical reaction rates. The effect appears in rotationally and vibrationally resolved integral cross sections as well as cross sections summed over all product quantum states. It arises from interference between scattering amplitudes of two reaction pathways: a direct path and a looping path that encircle the conical intersection between the two lowest adiabatic electronic potential energy surfaces. Illustrative results are presented for the O+ OH --> H+ O2 reaction and for hydrogen exchange in H+ H2 and D+HD reactions. It is also qualitatively demonstrated that the geometric phase effect can be modulated by applying an external electric field allowing the possibility of quantum control of chemical reactions in the ultracold regime. This work was supported in part by NSF Grant PHY-1505557 (N.B.) and ARO MURI Grant No. W911NF-12-1-0476 (N.B.).

New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes.

PubMed

Mendive-Tapia, David; Perrier, Aurélie; Bearpark, Michael J; Robb, Michael A; Lasorne, Benjamin; Jacquemin, Denis

2014-09-14

The photochromic properties of diarylethenes, some of the most studied class of molecular switches, are known to be controlled by non-adiabatic decay at a conical intersection seam. Nevertheless, as their fatigue-reaction mechanism - leading to non-photochromic products - is yet to be understood, we investigate the photo-chemical formation of the so-called by-product isomer using three complementary computational methods (MMVB, CASSCF and CASPT2) on three model systems of increasing complexity. We show that for the ring-opening reaction a transition state on S1(2A) involving bond breaking of the penta-ring leads to a low energy S1(2A)/S0(1A) conical intersection seam, which lies above one of the transition states leading to the by-product isomer on the ground state. Therefore, radiationless decay and subsequent side-product formation can take place explaining the photo-degradation responsible for the by-product generation in diarylethene-type molecules. The effect of dynamic electron correlation and the possible role of inter-system crossing along the penta-ring opening coordinate are discussed as well.

GPU-accelerated iterative reconstruction from Compton scattered data using a matched pair of conic projector and backprojector.

PubMed

Nguyen, Van-Giang; Lee, Soo-Jin

2016-07-01

Iterative reconstruction from Compton scattered data is known to be computationally more challenging than that from conventional line-projection based emission data in that the gamma rays that undergo Compton scattering are modeled as conic projections rather than line projections. In conventional tomographic reconstruction, to parallelize the projection and backprojection operations using the graphics processing unit (GPU), approximated methods that use an unmatched pair of ray-tracing forward projector and voxel-driven backprojector have been widely used. In this work, we propose a new GPU-accelerated method for Compton camera reconstruction which is more accurate by using exactly matched pair of projector and backprojector. To calculate conic forward projection, we first sample the cone surface into conic rays and accumulate the intersecting chord lengths of the conic rays passing through voxels using a fast ray-tracing method (RTM). For conic backprojection, to obtain the true adjoint of the conic forward projection, while retaining the computational efficiency of the GPU, we use a voxel-driven RTM which is essentially the same as the standard RTM used for the conic forward projector. Our simulation results show that, while the new method is about 3 times slower than the approximated method, it is still about 16 times faster than the CPU-based method without any loss of accuracy. The net conclusion is that our proposed method is guaranteed to retain the reconstruction accuracy regardless of the number of iterations by providing a perfectly matched projector-backprojector pair, which makes iterative reconstruction methods for Compton imaging faster and more accurate. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Balancing single- and multi-reference correlation in the chemiluminescent reaction of dioxetanone using the anti-Hermitian contracted Schrödinger equation.

PubMed

Greenman, Loren; Mazziotti, David A

2011-05-07

Direct computation of energies and two-electron reduced density matrices (2-RDMs) from the anti-Hermitian contracted Schrödinger equation (ACSE) [D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006)], it is shown, recovers both single- and multi-reference electron correlation in the chemiluminescent reaction of dioxetanone especially in the vicinity of the conical intersection where strong correlation is important. Dioxetanone, the light-producing moiety of firefly luciferin, efficiently converts chemical energy into light by accessing its excited-state surface via a conical intersection. Our previous active-space 2-RDM study of dioxetanone [L. Greenman and D. A. Mazziotti, J. Chem. Phys. 133, 164110 (2010)] concluded that correlating 16 electrons in 13 (active) orbitals is required for realistic surfaces without correlating the remaining (inactive) orbitals. In this paper we pursue two complementary goals: (i) to correlate the inactive orbitals in 2-RDMs along dioxetanone's reaction coordinate and compare these results with those from multireference second-order perturbation theory (MRPT2) and (ii) to assess the size of the active space-the number of correlated electrons and orbitals-required by both MRPT2 and ACSE for accurate energies and surfaces. While MRPT2 recovers very different amounts of correlation with (4,4) and (16,13) active spaces, the ACSE obtains a similar amount of correlation energy with either active space. Nevertheless, subtle differences in excitation energies near the conical intersection suggest that the (16,13) active space is necessary to determine both energetic details and properties. Strong electron correlation is further assessed through several RDM-based metrics including (i) total and relative energies, (ii) the von Neumann entropy based on the 1-electron RDM, as well as the (iii) infinity and (iv) squared Frobenius norms based on the cumulant 2-RDM.

Avoided crossings: A study of the nonadiabatic transition probabilities

NASA Astrophysics Data System (ADS)

Desouter-Lecomte, M.; Leyh-Nihant, B.; Praet, M. T.; Lorquet, J. C.

1987-06-01

An approximate solution to the problem of constructing a pair of diabatic states exists only if certain requirements are fulfilled, for example, when the nonadiabatic coupling results from an interaction between two electronic configurations which are doubly excited with respect to one another. It is then possible to build up a model in which the series expansion of the elements of the Hamiltonian matrix is truncated after the first nonzero term. This leads to several conclusions concerning the nonadiabatic transition probability which differentiate conical intersections from avoided crossings. For the latter, the nonadiabatic coupling matrix elements (which are Lorentzians with an area equal to π/2) reach their maximum at the nuclear geometry for which ΔE (the energy gap between adiabatic surfaces) is a minimum. The loci along which the angle θ of the orthogonal transformation which relates adiabatic and diabatic wave functions keeps a constant value are a set of parallel straight lines which coincides with the loci along which ΔE remains constant. This reference direction in the configuration space corresponds to nuclear trajectories which are unable to bring about a nonadiabatic transition. In the case of avoided crossings, there exists only one nuclear degree of freedom which gives rise to surface hopping. Conical intersections, on the other hand, have two such active degrees of freedom. This creates a qualitative difference between the two cases which makes conical intersections more efficient as funnels than avoided crossings. A two-dimensional extension of the Landau-Zener formula is derived for avoided crossings. It contains a factor of anisotropy. It is possible, at least in favorable cases, to extract approximate diabatic quantities from ab initio calculations and to compare them with the predictions of these models. This has been done for two 2A1 electronic states of the CH+2 ion. The results are found to agree with the predictions of the model, at least in a restricted range of internuclear distances.

A survey of ab initio conical intersections for the H+H2 system

NASA Astrophysics Data System (ADS)

Halász, Gábor; Vibók, Ágnes; Mebel, Alexander M.; Baer, Michael

2003-02-01

In this article we present a survey of the various conical intersections which govern potential transitions between the three lower electronic states for the title molecular system. It was revealed that these three states, for a given fixed HH distance, RHH, usually form four conical intersections: two, between the two lower states and two, between the two upper states. One of the four is the well known equilateral D3h ci and the others are, essentially, C2v cis: One of them is located on the symmetry line perpendicular to the HH axis (just like the D3h ci) and the other two are located on both sides of this symmetry line and in this way form the ci-twins. The study was carried out for four RHH-values, namely, RHH=0.74, 0.5417, 0.52, and 0.4777 Å. It was also established that there exists one single RHH-value designated as R˜HH, located in the interval {0.52, 0.53 Å}, for which all four cis coalesce to become one kind of "super" ci which couples the three states. The numerical study was carried out employing the line integral approach for groups of two and three states. As for the two-state calculations we found that all D3h-cis, at close proximity, are circular (ordinary) Jahn-Teller-type cis, whereas all C2v-cis, at close proximity, are elliptic Jahn-Teller cis [Chem. Phys. Lett 354, 243 (2002)]. Particular attention is given to the 3-state quantization of the nonadiabatic coupling matrix. The quantization is found to be fulfilled in all situations as long as the regions in configuration space are not too far from the relevant cis. In the Discussion and Conclusion we discuss, among other subjects, the possibility to diabatize the adiabatic potential matrix.

Study on the Spatial Resolution of Single and Multiple Coincidences Compton Camera

NASA Astrophysics Data System (ADS)

Andreyev, Andriy; Sitek, Arkadiusz; Celler, Anna

2012-10-01

In this paper we study the image resolution that can be obtained from the Multiple Coincidences Compton Camera (MCCC). The principle of MCCC is based on a simultaneous acquisition of several gamma-rays emitted in cascade from a single nucleus. Contrary to a standard Compton camera, MCCC can theoretically provide the exact location of a radioactive source (based only on the identification of the intersection point of three cones created by a single decay), without complicated tomographic reconstruction. However, practical implementation of the MCCC approach encounters several problems, such as low detection sensitivities result in very low probability of coincident triple gamma-ray detection, which is necessary for the source localization. It is also important to evaluate how the detection uncertainties (finite energy and spatial resolution) influence identification of the intersection of three cones, thus the resulting image quality. In this study we investigate how the spatial resolution of the reconstructed images using the triple-cone reconstruction (TCR) approach compares to images reconstructed from the same data using standard iterative method based on single-cone. Results show, that FWHM for the point source reconstructed with TCR was 20-30% higher than the one obtained from the standard iterative reconstruction based on expectation maximization (EM) algorithm and conventional single-cone Compton imaging. Finite energy and spatial resolutions of the MCCC detectors lead to errors in conical surfaces definitions (“thick” conical surfaces) which only amplify in image reconstruction when intersection of three cones is being sought. Our investigations show that, in spite of being conceptually appealing, the identification of triple cone intersection constitutes yet another restriction of the multiple coincidence approach which limits the image resolution that can be obtained with MCCC and TCR algorithm.

On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

PubMed

Malbon, Christopher L; Zhu, Xiaolei; Guo, Hua; Yarkony, David R

2016-12-21

For two electronic states coupled by conical intersections, the line integral of the derivative coupling can be used to construct a complex-valued multiplicative phase factor that makes the real-valued adiabatic electronic wave function single-valued, provided that the curl of the derivative coupling is zero. Unfortunately for ab initio determined wave functions, the curl is never rigorously zero. However, when the wave functions are determined from a coupled two diabatic state Hamiltonian H d (fit to ab initio data), the resulting derivative couplings are by construction curl free, except at points of conical intersection. In this work we focus on a recently introduced diabatization scheme that produces the H d by fitting ab initio determined energies, energy gradients, and derivative couplings to the corresponding H d determined quantities in a least squares sense, producing a removable approximation to the ab initio determined derivative coupling. This approach and related numerical issues associated with the nonremovable ab initio derivative couplings are illustrated using a full 33-dimensional representation of phenol photodissociation. The use of this approach to provide a general framework for treating the molecular Aharonov Bohm effect is demonstrated.

Photoisomerization around a fulvene double bond: coherent population transfer to the electronic ground state?

PubMed

Ioffe, Ilya; Dobryakov, Alexander L; Granovsky, Alexander A; Ernsting, Nikolaus P; Lustres, J Luis Pérez

2011-07-11

Photoisomerization around a central fulvene-type double bond is known to proceed through a conical intersection at the perpendicular geometry. The process is studied with an indenylidene-dihydropyridine model compound, allowing the use of visible excitation pulses. Transient absorption shows that 1) stimulated emission shifts to the red and loses oscillator strength on a 50 fs timescale, and 2) bleach recovery is highly nonexponential and not affected by solvent viscosity or methyl substitution at the dihydropyridine ring. Quantum-chemical calculations are used to explain point 1 as a result of initial elongation of the central C=C bond with mixing of S(2) and S(1) states. From point 2 it is concluded that internal conversion of S(1)→S(0) does not require torsional motion to the fully perpendicular state. The S(1) population appears to encounter a sink on the torsional coordinate before the conical intersection is reached. Rate equations cannot model the observed ground-state recovery adequately. Instead the dynamics are best described with a strongly damped oscillatory contribution, which could indicate coherent S(1)-S(0) population transfer. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Internal and external axial corner flows

NASA Technical Reports Server (NTRS)

Kutler, P.; Shankar, V.; Anderson, D. A.; Sorenson, R. L.

1975-01-01

The inviscid, internal, and external axial corner flows generated by two intersecting wedges traveling supersonically are obtained by use of a second-order shock-capturing, finite-difference approach. The governing equations are solved iteratively in conical coordinates to yield the complicated wave structure of the internal corner and the simple peripheral shock of the external corner. The numerical results for the internal flows compare favorably with existing experimental data.

The Tasmantid Seamounts: A window into the structural inheritance of ocean floor fabric

NASA Astrophysics Data System (ADS)

Richards, F. D.; Kalnins, L. M.; Watts, A. B.; Cohen, B. E.; Beaman, R. J.

2015-12-01

The extinct Tasman Sea spreading centre, active from 84--53 Ma, is intersected at a number of locations by the Tasmantid Seamount Chain. The chain, which extends for over 2000 km off the east coast of Australia, progressively increases in age from south to north with ages ranging between 6 Ma and ˜50 Ma. While thick sediment (˜1 km) obscures much of the northern Tasman Sea basement, detailed morphological and geophysical analyses of the seamounts reveal a strong correlation between tectonic setting, seamount orientation, and volcanic structure, despite the ≥20 Ma offset between spreading cessation and initial seamount emplacement. Morphologically, structural inheritance is evidenced by the contrast between two volcanic styles: 1) the rugged, predominantly fissure-fed, fabrics characterizing seamounts emplaced at inside corners of spreading segment-transform intersections; and 2) the conical seamounts with summit craters and isolated dyke-fed flank cones that develop off-axis. Furthermore, volcanic fabrics align closely with the principal stress directions expected for a spreading ridge system in which strong mechanical coupling occurs across transform faults. This suggests that the lithosphere is dissected by numerous deep faults, allowing magma to be channelled away from the site of melting along pre-existing structural trends. The generally low effective elastic thickness, TeT_e, (≤15 km) and lack of a plate age-TeT_e relationship along the chain indicate that structural inheritance is also the major control on lithospheric strength near the extinct spreading centre. While the importance of structural inheritance in controlling magmatic behaviour is commonly acknowledged in continental settings, these results clearly demonstrate the need to also consider it in the oceanic realm.The extinct Tasman Sea spreading centre, active from 84--53 Ma, is intersected at a number of locations by the Tasmantid Seamount Chain. The chain, which extends for over 2000 km off the east coast of Australia, progressively increases in age from south to north with ages ranging between 6 Ma and ˜50 Ma. While thick sediment ( ˜1 km) obscures much of the northern Tasman Sea basement, detailed morphological and geophysical analyses of the seamounts reveal a strong correlation between tectonic setting, seamount orientation, and volcanic structure, despite the ≥20 Ma offset between spreading cessation and initial seamount emplacement. Morphologically, structural inheritance is evidenced by the contrast between two volcanic styles: 1) the rugged, predominantly fissure-fed, fabrics characterizing seamounts emplaced at inside corners of spreading segment-transform intersections; and 2) the conical seamounts with summit craters and isolated dyke-fed flank cones that develop off-axis. Furthermore, volcanic fabrics align closely with the principal stress directions expected for a spreading ridge system in which strong mechanical coupling occurs across transform faults. This suggests that the lithosphere is dissected by numerous deep faults, allowing magma to be channelled away from the site of melting along pre-existing structural trends. The generally low effective elastic thickness, Te, (≤15 km) and lack of a plate age-Te relationship along the chain indicate that structural inheritance is also the major control on lithospheric strength near the extinct spreading centre. While the importance of structural inheritance in controlling magmatic behaviour is commonly acknowledged in continental settings, these results clearly demonstrate the need to also consider it in the oceanic realm.

Conical refraction of elastic waves in absorbing crystals

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

Alshits, V. I., E-mail: alshits@ns.crys.ras.ru; Lyubimov, V. N.

2011-10-15

The absorption-induced acoustic-axis splitting in a viscoelastic crystal with an arbitrary anisotropy is considered. It is shown that after 'switching on' absorption, the linear vector polarization field in the vicinity of the initial degeneracy point having an orientation singularity with the Poincare index n = {+-}1/2, transforms to a planar distribution of ellipses with two singularities n = {+-}1/4 corresponding to new axes. The local geometry of the slowness surface of elastic waves is studied in the vicinity of new degeneracy points and a self-intersection line connecting them. The absorption-induced transformation of the classical picture of conical refraction is studied.more » The ellipticity of waves at the edge of the self-intersection wedge in a narrow interval of propagation directions drastically changes from circular at the wedge ends to linear in the middle of the wedge. For the wave normal directed to an arbitrary point of this wedge, during movement of the displacement vector over the corresponding polarization ellipse, the wave ray velocity s runs over the same cone describing refraction in a crystal without absorption. In this case, the end of the vector moves along a universal ellipse whose plane is orthogonal to the acoustic axis for zero absorption. The areal velocity of this movement differs from the angular velocity of the displacement vector on the polarization ellipse only by a constant factor, being delayed by {pi}/2 in phase. When the wave normal is localized at the edge of the wedge in its central region, the movement of vector s along the universal ellipse becomes drastically nonuniform and the refraction transforms from conical to wedge-like.« less

Separator

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

Ashbrook, C.L.

1970-09-22

A separator consists of a housing having an upper fluid inlet and a lower fluid outlet in the sides of the housing. An inverted conical tube is disposed internally of the housing and is in fluid communication with the fluid inlet. The upper fluid inlet tangentially intersects the inverted conical tube so as to create a rotating vortex upon introduction of the mixture. Axially disposed within the vortex tube at the upper end is a withdrawal tube for removing lighter mixture components that are drawn toward the center of the tube. At the lower end of the vortex tube ismore » an adjustable impact plate for transmitting a concussion wave through the vortexed body, so as to cause cavitation. Heavier mixture components gravitate toward the lower fluid outlet and are withdrawn through it. (7 claims)« less

Photodissociation of methyl formate: Conical intersections, roaming and triple fragmentation

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

Lin, King-Chuen; Tsai, Po-Yu; Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan

2015-12-31

The photodissociation channels of methyl formate have been extensively investigated by two different advanced experimental techniques, ion imaging and Fourier-Transform-Infrared emission spectroscopy, combined with quantum chemical calculations and molecular dynamics simulations. Our aim is to characterize the role of alternative routes to the conventional transition-state mediated pathway: the roaming and the triple fragmentation processes. The photolysis experiments, carried out at a range of laser wavelengths in the vicinity of the triple fragmentation threshold, beside the simulation of large bunches of classical trajectories with different initial conditions, have shown that both mechanisms share a common path that involves a conical intersectionmore » during the relaxation process from the electronic excited state S{sub 1} to the ground state S{sub 0}.« less

Extreme population inversion in the fragments formed by UV photoinduced S-H bond fission in 2-thiophenethiol.

PubMed

Ingle, Rebecca A; Karsili, Tolga N V; Dennis, Gregg J; Staniforth, Michael; Stavros, Vasilios G; Ashfold, Michael N R

2016-04-28

H atom loss following near ultraviolet photoexcitation of gas phase 2-thiophenethiol molecules has been studied experimentally, by photofragment translational spectroscopy (PTS) methods, and computationally, by ab initio electronic structure calculations. The long wavelength (277.5 ≥ λ(phot) ≥ 240 nm) PTS data are consistent with S-H bond fission after population of the first (1)πσ* state. The partner thiophenethiyl (R) radicals are formed predominantly in their first excited Ã(2)A' state, but assignment of a weak signal attributable to H + R(X˜(2)A'') products allows determination of the S-H bond strength, D0 = 27,800 ± 100 cm(-1) and the Ã-X˜ state splitting in the thiophenethiyl radical (ΔE = 3580 ± 100 cm(-1)). The deduced population inversion between the à and X˜ states of the radical reflects the non-planar ground state geometry (wherein the S-H bond is directed near orthogonal to the ring plane) which, post-photoexcitation, is unable to planarise sufficiently prior to bond fission. This dictates that the dissociating molecules follow the adiabatic fragmentation pathway to electronically excited radical products. π* ← π absorption dominates at shorter excitation wavelengths. Coupling to the same (1)πσ* potential energy surface (PES) remains the dominant dissociation route, but a minor yield of H atoms attributable to a rival fragmentation pathway is identified. These products are deduced to arise via unimolecular decay following internal conversion to the ground (S0) state PES via a conical intersection accessed by intra-ring C-S bond extension. The measured translational energy disposal shows a more striking change once λ(phot) ≤ 220 nm. Once again, however, the dominant decay pathway is deduced to be S-H bond fission following coupling to the (1)πσ* PES but, in this case, many of the evolving molecules are deduced to have sufficiently near-planar geometries to allow passage through the conical intersection at extended S-H bond lengths and dissociation to ground (X˜) state radical products. The present data provide no definitive evidence that complete ring opening can compete with fast S-H bond fission following near UV photoexcitation of 2-thiophenethiol.

Photochemistry and photophysics of the amino and imino tautomers of 1-methylcytosine: tautomerisation as a side product of the radiationless decay.

PubMed

Li, Quansong; Blancafort, Lluís

2013-08-01

The photochemistry and photophysics of the amino-oxo (AO) and imino-oxo (IO) tautomers of 1-methylcytosine are investigated with ab initio calculations, using the CASPT2//CASSCF approach. Our aim is to rationalize recent experimental results which show that the AO tautomer has an excited state lifetime of about 1 ps, similar to cytosine (J.-W. Ho, H.-C. Yen, W.-K. Chou, C.-N. Weng, L.-H. Cheng, H.-Q. Shi, S.-H. Lai and P.-Y. Cheng, J. Phys. Chem. A, 2011, 115, 8406-8418), and that irradiation with wavelengths shorter than 308 nm induces the AO→IO tautomerization (I. Reva, M. J. Nowak, L. Lapinski and R. Fausto, J. Phys. Chem. B, 2012, 116, 5703-5710). For the canonical AO tautomer we find two analogous decay mechanisms to those described previously for cytosine, involving a conical intersection of ethylenic type and one where the amino group is bent out of plane. Decay through these intersections provides an unreactive return path to the AO ground state species. More importantly, we have identified new decay paths that lead from the two intersections to the trans-IO tautomer, without a barrier. These paths provide the possibility of forming the IO tautomer, presumably in small yields, as a side product of the radiationless decay. Thus, we have established for the first time computationally the mechanism of the UV-induced tautomerization, which is compatible with the well-established decay mechanism for cytosine. For the IO tautomer, we also find a mechanism for the excited state interconversion of the cis and trans forms and for efficient radiationless decay through a conical intersection where the imino group is perpendicular to the ring and bent out of the plane. These results are likely to be valid also for cytosine.

Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection

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

Li, Shaohong L.; Truhlar, Donald G., E-mail: truhlar@umn.edu

2014-09-14

Kohn-Sham (KS) time-dependent density functional theory (TDDFT) with most exchange-correlation functionals is well known to systematically underestimate the excitation energies of Rydberg and charge-transfer excited states of atomic and molecular systems. To improve the description of Rydberg states within the KS TDDFT framework, Gaiduk et al. [Phys. Rev. Lett. 108, 253005 (2012)] proposed a scheme that may be called HOMO depopulation. In this study, we tested this scheme on an extensive dataset of valence and Rydberg excitation energies of various atoms, ions, and molecules. It is also tested on a charge-transfer excitation of NH{sub 3}-F{sub 2} and on the potentialmore » energy curves of NH{sub 3} near a conical intersection. We found that the method can indeed significantly improve the accuracy of predicted Rydberg excitation energies while preserving reasonable accuracy for valence excitation energies. However, it does not appear to improve the description of charge-transfer excitations that are severely underestimated by standard KS TDDFT with conventional exchange-correlation functionals, nor does it perform appreciably better than standard TDDFT for the calculation of potential energy surfaces.« less

Analysis of geometric phase effects in the quantum-classical Liouville formalism.

PubMed

Ryabinkin, Ilya G; Hsieh, Chang-Yu; Kapral, Raymond; Izmaylov, Artur F

2014-02-28

We analyze two approaches to the quantum-classical Liouville (QCL) formalism that differ in the order of two operations: Wigner transformation and projection onto adiabatic electronic states. The analysis is carried out on a two-dimensional linear vibronic model where geometric phase (GP) effects arising from a conical intersection profoundly affect nuclear dynamics. We find that the Wigner-then-Adiabatic (WA) QCL approach captures GP effects, whereas the Adiabatic-then-Wigner (AW) QCL approach does not. Moreover, the Wigner transform in AW-QCL leads to an ill-defined Fourier transform of double-valued functions. The double-valued character of these functions stems from the nontrivial GP of adiabatic electronic states in the presence of a conical intersection. In contrast, WA-QCL avoids this issue by starting with the Wigner transform of single-valued quantities of the full problem. As a consequence, GP effects in WA-QCL can be associated with a dynamical term in the corresponding equation of motion. Since the WA-QCL approach uses solely the adiabatic potentials and non-adiabatic derivative couplings as an input, our results indicate that WA-QCL can capture GP effects in two-state crossing problems using first-principles electronic structure calculations without prior diabatization or introduction of explicit phase factors.

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

PubMed

Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

2012-11-13

The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.

Analysis of geometric phase effects in the quantum-classical Liouville formalism

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

Ryabinkin, Ilya G.; Izmaylov, Artur F.; Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6

2014-02-28

We analyze two approaches to the quantum-classical Liouville (QCL) formalism that differ in the order of two operations: Wigner transformation and projection onto adiabatic electronic states. The analysis is carried out on a two-dimensional linear vibronic model where geometric phase (GP) effects arising from a conical intersection profoundly affect nuclear dynamics. We find that the Wigner-then-Adiabatic (WA) QCL approach captures GP effects, whereas the Adiabatic-then-Wigner (AW) QCL approach does not. Moreover, the Wigner transform in AW-QCL leads to an ill-defined Fourier transform of double-valued functions. The double-valued character of these functions stems from the nontrivial GP of adiabatic electronic statesmore » in the presence of a conical intersection. In contrast, WA-QCL avoids this issue by starting with the Wigner transform of single-valued quantities of the full problem. As a consequence, GP effects in WA-QCL can be associated with a dynamical term in the corresponding equation of motion. Since the WA-QCL approach uses solely the adiabatic potentials and non-adiabatic derivative couplings as an input, our results indicate that WA-QCL can capture GP effects in two-state crossing problems using first-principles electronic structure calculations without prior diabatization or introduction of explicit phase factors.« less

Extended multi-configuration quasi-degenerate perturbation theory: the new approach to multi-state multi-reference perturbation theory.

PubMed

Granovsky, Alexander A

2011-06-07

The distinctive desirable features, both mathematically and physically meaningful, for all partially contracted multi-state multi-reference perturbation theories (MS-MR-PT) are explicitly formulated. The original approach to MS-MR-PT theory, called extended multi-configuration quasi-degenerate perturbation theory (XMCQDPT), having most, if not all, of the desirable properties is introduced. The new method is applied at the second order of perturbation theory (XMCQDPT2) to the 1(1)A(')-2(1)A(') conical intersection in allene molecule, the avoided crossing in LiF molecule, and the 1(1)A(1) to 2(1)A(1) electronic transition in cis-1,3-butadiene. The new theory has several advantages compared to those of well-established approaches, such as second order multi-configuration quasi-degenerate perturbation theory and multi-state-second order complete active space perturbation theory. The analysis of the prevalent approaches to the MS-MR-PT theory performed within the framework of the XMCQDPT theory unveils the origin of their common inherent problems. We describe the efficient implementation strategy that makes XMCQDPT2 an especially useful general-purpose tool in the high-level modeling of small to large molecular systems. © 2011 American Institute of Physics

Multiple Decay Mechanisms and 2D‐UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine‐Uracil Monophosphate

PubMed Central

Li, Quansong; Giussani, Angelo; Segarra‐Martí, Javier; Nenov, Artur; Rivalta, Ivan; Voityuk, Alexander A.; Mukamel, Shaul; Roca‐Sanjuán, Daniel

2016-01-01

Abstract The decay channels of singlet excited adenine uracil monophosphate (ApU) in water are studied with CASPT2//CASSCF:MM potential energy calculations and simulation of the 2D‐UV spectroscopic fingerprints with the aim of elucidating the role of the different electronic states of the stacked conformer in the excited state dynamics. The adenine 1La state can decay without a barrier to a conical intersection with the ground state. In contrast, the adenine 1Lb and uracil S(U) states have minima that are separated from the intersections by sizeable barriers. Depending on the backbone conformation, the CT state can undergo inter‐base hydrogen transfer and decay to the ground state through a conical intersection, or it can yield a long‐lived minimum stabilized by a hydrogen bond between the two ribose rings. This suggests that the 1Lb, S(U) and CT states of the stacked conformer may all contribute to the experimental lifetimes of 18 and 240 ps. We have also simulated the time evolution of the 2D‐UV spectra and provide the specific fingerprint of each species in a recommended probe window between 25 000 and 38 000 cm−1 in which decongested, clearly distinguishable spectra can be obtained. This is expected to allow the mechanistic scenarios to be discerned in the near future with the help of the corresponding experiments. Our results reveal the complexity of the photophysics of the relatively small ApU system, and the potential of 2D‐UV spectroscopy to disentangle the photophysics of multichromophoric systems. PMID:27113273

QM/MM studies on the excited-state relaxation mechanism of a semisynthetic dTPT3 base.

PubMed

Guo, Wei-Wei; Zhang, Teng-Shuo; Fang, Wei-Hai; Cui, Ganglong

2018-02-14

Semisynthetic alphabets can potentially increase the genetic information stored in DNA through the formation of unusual base pairs. Recent experiments have shown that near-visible-light irradiation of the dTPT3 chromophore could lead to the formation of a reactive triplet state and of singlet oxygen in high quantum yields. However, the detailed excited-state relaxation paths that populate the lowest triplet state are unclear. Herein, we have for the first time employed the QM(MS-CASPT2//CASSCF)/MM method to explore the spectroscopic properties and excited-state relaxation mechanism of the aqueous dTPT3 chromophore. On the basis of the results, we have found that (1) the S 2 ( 1 ππ*) state of dTPT3 is the initially populated excited singlet state upon near-visible light irradiation; and (2) there are two efficient relaxation pathways to populate the lowest triplet state, i.e. T 1 ( 3 ππ*). In the first one, the S 2 ( 1 ππ*) system first decays to the S 1 ( 1 nπ*) state near the S 2 /S 1 conical intersection, which is followed by an efficient S 1 → T 1 intersystem crossing process at the S 1 /T 1 crossing point; in the second one, an efficient S 2 → T 2 intersystem crossing takes place first, and then, the T 2 ( 3 nπ*) system hops to the T 1 ( 3 ππ*) state through an internal conversion process at the T 2 /T 1 conical intersection. Moreover, an S 2 /S 1 /T 2 intersection region is found to play a vital role in the excited-state relaxation. These new mechanistic insights help in understanding the photophysics and photochemistry of unusual base pairs.

Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate.

PubMed

Li, Quansong; Giussani, Angelo; Segarra-Martí, Javier; Nenov, Artur; Rivalta, Ivan; Voityuk, Alexander A; Mukamel, Shaul; Roca-Sanjuán, Daniel; Garavelli, Marco; Blancafort, Lluís

2016-05-23

The decay channels of singlet excited adenine uracil monophosphate (ApU) in water are studied with CASPT2//CASSCF:MM potential energy calculations and simulation of the 2D-UV spectroscopic fingerprints with the aim of elucidating the role of the different electronic states of the stacked conformer in the excited state dynamics. The adenine (1) La state can decay without a barrier to a conical intersection with the ground state. In contrast, the adenine (1) Lb and uracil S(U) states have minima that are separated from the intersections by sizeable barriers. Depending on the backbone conformation, the CT state can undergo inter-base hydrogen transfer and decay to the ground state through a conical intersection, or it can yield a long-lived minimum stabilized by a hydrogen bond between the two ribose rings. This suggests that the (1) Lb , S(U) and CT states of the stacked conformer may all contribute to the experimental lifetimes of 18 and 240 ps. We have also simulated the time evolution of the 2D-UV spectra and provide the specific fingerprint of each species in a recommended probe window between 25 000 and 38 000 cm(-1) in which decongested, clearly distinguishable spectra can be obtained. This is expected to allow the mechanistic scenarios to be discerned in the near future with the help of the corresponding experiments. Our results reveal the complexity of the photophysics of the relatively small ApU system, and the potential of 2D-UV spectroscopy to disentangle the photophysics of multichromophoric systems. © 2016 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Multi-State Vibronic Interactions in Fluorinated Benzene Radical Cations.

NASA Astrophysics Data System (ADS)

Faraji, S.; Köppel, H.

2009-06-01

Conical intersections of potential energy surfaces have emerged as paradigms for signalling strong nonadiabatic coupling effects. An important class of systems where some of these effects have been analyzed in the literature, are the benzene and benzenoid cations, where the electronic structure, spectroscopy, and dynamics have received great attention in the literature. In the present work a brief overview is given over our theoretical treatments of multi-mode and multi-state vibronic interactions in the benzene radical cation and some of its fluorinated derivatives. The fluorobenzene derivatives are of systematic interest for at least two different reasons. (1) The reduction of symmetry by incomplete fluorination leads to a disappearance of the Jahn-Teller effect present in the parent cation. (2) A specific, more chemical effect of fluorination consists in the energetic increase of the lowest σ-type electronic states of the radical cations. The multi-mode multi-state vibronic interactions between the five lowest electronic states of the fluorobenzene radical cations are investigated theoretically, based on ab initio electronic structure data, and employing the well-established linear vibronic coupling model, augmented by quadratic coupling terms for the totally symmetric vibrational modes. Low-energy conical intersections, and strong vibronic couplings are found to prevail within the set of tilde{X}-tilde{A} and tilde{B}-tilde{C}-tilde{D} cationic states, while the interactions between these two sets of states are found to be weaker and depend on the particular isomer. This is attributed to the different location of the minima of the various conical intersections occurring in these systems. Wave-packet dynamical simulations for these coupled potential energy surfaces, utilizing the powerful multi-configuration time-dependent Hartree method are performed. Ultrafast internal conversion processes and the analysis of the MATI and photo-electron spectra shed new light on the spectroscopy and fluorescence dynamics of these species. W. Domcke, D. R. Yarkony, and H. Köppel, Advanced Series in Physical Chemistry, World Scientific, Singapore (2004). M. H. Beck and A. Jäckle and G. A. Worth and H. -D. Meyer, Phys. Rep. 324, 1 (2000). S. Faraji, H. Köppel, (Part I) ; S. Faraji, H. Köppel, H.-D. Meyer, (Part II) J. Chem. Phys. 129, 074310 (2008).

Control of chemical dynamics by lasers: theoretical considerations.

PubMed

Kondorskiy, Alexey; Nanbu, Shinkoh; Teranishi, Yoshiaki; Nakamura, Hiroki

2010-06-03

Theoretical ideas are proposed for laser control of chemical dynamics. There are the following three elementary processes in chemical dynamics: (i) motion of the wave packet on a single adiabatic potential energy surface, (ii) excitation/de-excitation or pump/dump of wave packet, and (iii) nonadiabatic transitions at conical intersections of potential energy surfaces. A variety of chemical dynamics can be controlled, if we can control these three elementary processes as we desire. For (i) we have formulated the semiclassical guided optimal control theory, which can be applied to multidimensional real systems. The quadratic or periodic frequency chirping method can achieve process (ii) with high efficiency close to 100%. Concerning process (iii) mentioned above, the directed momentum method, in which a predetermined momentum vector is given to the initial wave packet, makes it possible to enhance the desired transitions at conical intersections. In addition to these three processes, the intriguing phenomenon of complete reflection in the nonadiabatic-tunneling-type of potential curve crossing can also be used to control a certain class of chemical dynamics. The basic ideas and theoretical formulations are provided for the above-mentioned processes. To demonstrate the effectiveness of these controlling methods, numerical examples are shown by taking the following processes: (a) vibrational photoisomerization of HCN, (b) selective and complete excitation of the fine structure levels of K and Cs atoms, (c) photoconversion of cyclohexadiene to hexatriene, and (d) photodissociation of OHCl to O + HCl.

How Methylation Modifies the Photophysics of the Native All- trans-Retinal Protonated Schiff Base: A CASPT2/MD Study in Gas Phase and in Methanol.

PubMed

Barata-Morgado, Rute; Sánchez, M Luz; Muñoz-Losa, Aurora; Martín, M Elena; Olivares Del Valle, Francisco J; Aguilar, Manuel A

2018-03-22

A comparison between the free-energy surfaces of the all- trans-retinal protonated Schiff base (RPSB) and its 10-methylated derivative in gas phase and methanol solution is performed at CASSCF//CASSCF and CASPT2//CASSCF levels. Solvent effects were included using the average solvent electrostatic potential from molecular dynamics method. This is a QM/MM (quantum mechanics/molecular mechanics) method that makes use of the mean field approximation. It is found that the methyl group bonded to C10 produces noticeable changes in the solution free-energy profile of the S 1 excited state, mainly in the relative stability of the minimum energy conical intersections (MECIs) with respect to the Franck-Condon (FC) point. The conical intersections yielding the 9- cis and 11- cis isomers are stabilized while that yielding the 13- cis isomer is destabilized; in fact, it becomes inaccessible by excitation to S 1 . Furthermore, the planar S 1 minimum is not present in the methylated compound. The solvent notably stabilizes the S 2 excited state at the FC geometry. Therefore, if the S 2 state has an effect on the photoisomerization dynamics, it must be because it permits the RPSB population to branch around the FC point. All these changes combine to speed up the photoisomerization in the 10-methylated compound with respect to the native compound.

Geometric phase effects in ultracold collisions of H/D with rotationally excited HD

NASA Astrophysics Data System (ADS)

Kendrick, Brian K.; Croft, James F. E.; Hazra, Jisha; Balakrishnan, N.

2017-04-01

Quantum reactive scattering calculations for the H/D + HD(v = 4 , j = 1 , 2) -> H/D + HD(v', j') and H + H2(v = 4 , j = 1 , 2) -> H + H2(v', j') exchange reactions are presented for the ground electronic state of H3. A numerically exact three-dimensional time-independent scattering method based on hyperspherical coordinates is used to compute rotationally resolved reaction cross sections and non-thermal rate coefficients for collision energies between 1 μK and 100 K . The geometric (Berry) phase associated with the D3h conical intersection in H3 is included using a U(1) vector (gauge) potential approach. It is shown that the geometric phase leads to a significant (up to three orders of magnitude) enhancement or suppression of the ultracold reaction rate coefficients depending upon whether the interference between the reaction pathways encircling the conical intersection is constructive or destructive. The nature of the interference is governed by a newly discovered mechanism which leads to an effective quantization of the ultracold scattering phase shifts. Interesting behavior due to rotational excitation of the HD and H2 is observed which might be exploited by experimentalists to control the reaction outcome. This work was supported in part by NSF Grant PHY-1505557 (N.B.) and ARO MURI Grant No. W911NF-12-1-0476 (N.B.), and DOE LDRD Grant No. 20170221ER (B.K.).

Nonadiabatic dynamics simulation of photoisomerization mechanism of the second stablest isomer of N-salicilydenemethylfurylamine

NASA Astrophysics Data System (ADS)

Gao, Aihua; Li, Jianpeng; Wang, Dehua; Ma, Xiaoguang; Wang, Meishan

2018-02-01

The photoisomerization processes of the second stablest isomer in the aromatic Schiff base, N-salicilydenemethylfurylamine, in the gas phase have been studied by static electronic structure calculations and surface-hopping dynamics simulations based on the Zhu-Nakamura theory. Various stable structures are obtained in the optimization because of different orientations of methyl-furyl part with respect to the salicylaldimine part and different orientations of hydroxy group with respect to the benzene ring. Upon photoexcitation into the first excited state, bond isomerization in the salicylaldimine part is completely suppressed until the strong excited-state hydrogen bond is broken. The decay pathway involves two excited-state minima, one in cis-enol form and the other in cis-keto form. After the excited-state proton transfer, twists of bonds lead to a conical intersection between the ground and excited states. After internal conversion around a conical intersection, the molecule is stabilized in cis- or trans-keto form. If the reverse hydrogen transfer process occurs in the ground state, the molecule will finally end up in the cis-enol region. The cis-keto and trans-keto isomers are observed as photoproducts. According to our full-dimensional nonadiabatic dynamics simulations, we find the excited-state intramolecular proton transfer and torsions of three single bonds in the chain to be responsible for photoisomerization of the second stablest isomer of N-salicilydenemethylfurylamine.

Deactivation via ring opening: A quantum chemical study of the excited states of furan and comparison to thiophene

NASA Astrophysics Data System (ADS)

Gavrilov, Nemanja; Salzmann, Susanne; Marian, Christel M.

2008-06-01

Minimum nuclear arrangements of the ground and low-lying excited electronic states of furan were obtained by means of (time dependent) Kohn-Sham density functional theory. A combined density functional/multi-reference configuration interaction method (DFT/MRCI) was employed to compute the spectral properties at these points. Multiple minima were found on the first excited singlet (S 1) potential energy hypersurface with electronic structures S1, S2, S3 corresponding to the 1 1A 2 (π → 3s-Ryd), 1 1B 2 (π → π ∗), and 2 1A 1 (π → π ∗) states in the vertical absorption spectrum, respectively. In analogy to recently published studies in thiophene [S. Salzmann, M. Kleinschmidt, J. Tatchen, R. Weinkauf, C.M. Marian, Phys. Chem. Chem. Phys. 10 (2008) 380] a deactivation mechanism for electronically excited furan was detected that involves the opening of the pentacyclic ring. We found a nearly barrierless relaxation pathway from the Franck-Condon region along a C-O bond-breaking coordinate. Hereby the initially excited 1B 2 (π → π ∗) state undergoes a conical intersection with a 1B 1 (π → σ ∗) state. The system can return to the electronic ground state through a second conical intersection of the 1(π → σ ∗) state before the minimum of that B 1 state is reached.

Theoretical study of the photo-isomerisation reactions of 1,2-dihydro-1,2-phosphaborine and 1,2-dihydro-1,2-alumazaine

NASA Astrophysics Data System (ADS)

Su, Ming-Der

2015-07-01

The mechanisms of the photochemical isomerisation reactions are investigated theoretically using the model systems, 1,2-dihydro-1,2-phosphaborine (5) and 1,2-dihydro-1,2-alumazaine (6), using the CAS(6,6)/6-311G(d,p) and MP2-CAS-(6,6)/6-311++G(3df,3pd)//CAS(6,6)/6-311G(d,p) methods. For each model reactant, three reaction pathways, which lead to three kinds of photo-isomers, are examined. The structures of the conical intersections, which play a key role in such photo-rearrangements, are determined. The thermal (or dark) reactions of the reactant species are also examined, using the same level of theory, to provide a qualitative explanation of the reaction pathways. These model investigations demonstrate that the preferred reaction route for these two aromatic heterocyclics is as follows: reactant → Franck-Condon region → conical intersection → photoproduct. The theoretical evidences anticipate that after irradiation of 5, the photoproduct yield of the Dewar BP-isomer, 8, should be larger than that of the Dewar BP-isomer, 7, whereas no Dewar BP-isomer 9 can be observed. Moreover, the present theoretical data predict after irradiation of 6, all three Dewar AlN-isomers (10, 11, and 12) and the starting molecule, 6, are produced.

A modal analysis of lamellar diffraction gratings in conical mountings

NASA Technical Reports Server (NTRS)

Li, Lifeng

1992-01-01

A rigorous modal analysis of lamellar grating, i.e., gratings having rectangular grooves, in conical mountings is presented. It is an extension of the analysis of Botten et al. which considered non-conical mountings. A key step in the extension is a decomposition of the electromagnetic field in the grating region into two orthogonal components. A computer program implementing this extended modal analysis is capable of dealing with plane wave diffraction by dielectric and metallic gratings with deep grooves, at arbitrary angles of incidence, and having arbitrary incident polarizations. Some numerical examples are included.

Ellipsoid-conic radiation collector and method

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

Brunsting, A.; Hogg, W.R.

Disclosed is a radiation collector apparatus and method primarily for counting and analyzing a flow of dilute particulate material, such as blood cells, sperm cells and the like, through the use of light detection. The radiation collector apparatus comprises a reflector chamber having an ellipsoidal reflector surface with a pair of elipsoidal foci defining a first focus, f11, and second focus, f12, and a second reflector surface with a primary focus, f21, positioned at the same point as focus f12, and a secondary focus, f22. The second reflector surface has the configuration of one of the conic sections of revolution.more » In operation the radiation collector apparatus is provided with an intensifed beam of light and a stream of particulate material aligned to intersect the intensifed beam of light at focus f11. Detectable light signals, after two reflections, are received in a focused beam by a photosensitive detector.« less

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

Yuan, Bing; Bernstein, Elliot R., E-mail: erb@lamar.colostate.edu

Unimolecular decomposition of nitrogen-rich energetic molecules 1,2-bis(1H-tetrazol-1-yl)ethane (1-DTE), 1,2-bis(1H-tetrazol-5-yl)ethane (5-DET), N,N-bis(1H-tetrazol-5-yl)amine (BTA), and 5,5’-bis(tetrazolyl)hydrazine (BTH) has been explored via 283 nm two photon laser excitation. The maximum absorption wavelength in the UV-vis spectra of all four materials is around 186–222 nm. The N{sub 2} molecule, with a cold rotational temperature (<30 K), is observed as an initial decomposition product from the four molecules, subsequent to UV excitation. Initial decomposition mechanisms for these four electronically excited isolated molecules are explored at the complete active space self-consistent field (CASSCF) level. Potential energy surface calculations at the CASSCF(12,8)/6-31G(d) level illustrate that conical intersectionsmore » play an essential role in the decomposition mechanism. The tetrazole ring opens on the S{sub 1} excited state and through conical intersections (S{sub 1}/S{sub 0}){sub CI}, N{sub 2} product is formed on the ground state potential energy surface without rotational excitation. The tetrazole rings of all four energetic molecules open at the N1—N2 ring bond with the lowest energy barrier: the C—N bond opening has higher energy barrier than that for any of the N—N ring bonds. Therefore, the tetrazole rings open at their N—N bonds to release N{sub 2}. The vibrational temperatures of N{sub 2} product from all four energetic materials are hot based on theoretical calculations. The different groups (CH{sub 2}—CH{sub 2}, NH—NH, and NH) joining the tetrazole rings can cause apparent differences in explosive behavior of 1-DTE, 5-DTE, BTA, and BTH. Conical intersections, non-Born-Oppenheimer interactions, and dynamics are the key features for excited electronic state chemistry of organic molecules, in general, and energetic molecules, in particular.« less

Nature's optics and our understanding of light

NASA Astrophysics Data System (ADS)

Berry, M. V.

2015-01-01

Optical phenomena visible to everyone have been central to the development of, and abundantly illustrate, important concepts in science and mathematics. The phenomena considered from this viewpoint are rainbows, sparkling reflections on water, mirages, green flashes, earthlight on the moon, glories, daylight, crystals and the squint moon. And the concepts involved include refraction, caustics (focal singularities of ray optics), wave interference, numerical experiments, mathematical asymptotics, dispersion, complex angular momentum (Regge poles), polarisation singularities, Hamilton's conical intersections of eigenvalues ('Dirac points'), geometric phases and visual illusions.

Fine structure of low-energy H(+) in the nightside auroral region

NASA Technical Reports Server (NTRS)

Liu, Chao; Perez, J. D.; Moore, T. E.; Chappell, C. R.; Slavin, J. A.

1994-01-01

Low-energy H(+) data with 6-s resolution from the retarding ion mass spectrometer instrument on Dynamics Explorer (DE) 1 have been analyzed to reveal the fine structure at middle altitudes of the nightside auroral region. A new method for deconvolving the energy-integrated count rate in the spin plane of the satellite has been used to derive the two-dimensional phase space density. A detailed analysis reveals an alternating conic-beam-conic pattern with the observed conics correlated with large earthward currents in the auroral region. The strong downward current (larger than 1 microamperes per sq m (equivalent value at ionosphere)) provides a free energy source for the perpendicular ion heating, that generates the ion conics with energies from several eV to tens of eV. The bowl shape distribution of the low-energy H(+) is caused by the extended perpendicular heating. The strong correlation between conics and large downward currents suggests that the current-driven electrostatic ion cyclotron wave is an appropriate candidate for the transverse heating mechanism.

Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

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

Shu, Yinan; Levine, Benjamin G., E-mail: levine@chemistry.msu.edu; Hohenstein, Edward G.

2015-01-14

Multireference quantum chemical methods, such as the complete active space self-consistent field (CASSCF) method, have long been the state of the art for computing regions of potential energy surfaces (PESs) where complex, multiconfigurational wavefunctions are required, such as near conical intersections. Herein, we present a computationally efficient alternative to the widely used CASSCF method based on a complete active space configuration interaction (CASCI) expansion built from the state-averaged natural orbitals of configuration interaction singles calculations (CISNOs). This CISNO-CASCI approach is shown to predict vertical excitation energies of molecules with closed-shell ground states similar to those predicted by state averaged (SA)-CASSCFmore » in many cases and to provide an excellent reference for a perturbative treatment of dynamic electron correlation. Absolute energies computed at the CISNO-CASCI level are found to be variationally superior, on average, to other CASCI methods. Unlike SA-CASSCF, CISNO-CASCI provides vertical excitation energies which are both size intensive and size consistent, thus suggesting that CISNO-CASCI would be preferable to SA-CASSCF for the study of systems with multiple excitable centers. The fact that SA-CASSCF and some other CASCI methods do not provide a size intensive/consistent description of excited states is attributed to changes in the orbitals that occur upon introduction of non-interacting subsystems. Finally, CISNO-CASCI is found to provide a suitable description of the PES surrounding a biradicaloid conical intersection in ethylene.« less

Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH( X ˜ / A ˜ ) products in the B-band photodissociation of H2O

NASA Astrophysics Data System (ADS)

Zhou, Linsen; Xie, Daiqian; Guo, Hua

2015-03-01

A detailed quantum mechanical characterization of the photodissociation dynamics of H2O at 121.6 nm is presented. The calculations were performed using a full-dimensional wave packet method on coupled potential energy surfaces of all relevant electronic states. Our state-to-state model permits a detailed analysis of the OH( X ˜ / A ˜ ) product fine-structure populations as a probe of the non-adiabatic dissociation dynamics. The calculated rotational state distributions of the two Λ-doublet levels of OH( X ˜ , v = 0) exhibit very different characteristics. The A' states, produced mostly via the B ˜ → X ˜ conical intersection pathway, have significantly higher populations than the A″ counterparts, which are primarily from the B ˜ → A ˜ Renner-Teller pathway. The former features a highly inverted and oscillatory rotational state distribution, while the latter has a smooth distribution with much less rotational excitation. In good agreement with experiment, the calculated total OH( X ˜ ) rotational state distribution and anisotropy parameters show clear even-odd oscillations, which can be attributed to a quantum mechanical interference between waves emanating from the HOH and HHO conical intersections in the B ˜ → X ˜ non-adiabatic pathway. On the other hand, the experiment-theory agreement for the OH( A ˜ ) fragment is also satisfactory, although some small quantitative differences suggest remaining imperfections of the ab initio based potential energy surfaces.

Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH(X̃/Ã) products in the B-band photodissociation of H2O.

PubMed

Zhou, Linsen; Xie, Daiqian; Guo, Hua

2015-03-28

A detailed quantum mechanical characterization of the photodissociation dynamics of H2O at 121.6 nm is presented. The calculations were performed using a full-dimensional wave packet method on coupled potential energy surfaces of all relevant electronic states. Our state-to-state model permits a detailed analysis of the OH(X̃/Ã) product fine-structure populations as a probe of the non-adiabatic dissociation dynamics. The calculated rotational state distributions of the two Λ-doublet levels of OH(X̃, v = 0) exhibit very different characteristics. The A' states, produced mostly via the B̃→X̃ conical intersection pathway, have significantly higher populations than the A″ counterparts, which are primarily from the B̃→Ã Renner-Teller pathway. The former features a highly inverted and oscillatory rotational state distribution, while the latter has a smooth distribution with much less rotational excitation. In good agreement with experiment, the calculated total OH(X̃) rotational state distribution and anisotropy parameters show clear even-odd oscillations, which can be attributed to a quantum mechanical interference between waves emanating from the HOH and HHO conical intersections in the B̃→X̃ non-adiabatic pathway. On the other hand, the experiment-theory agreement for the OH(Ã) fragment is also satisfactory, although some small quantitative differences suggest remaining imperfections of the ab initio based potential energy surfaces.

A complete system for 3D reconstruction of roots for phenotypic analysis.

PubMed

Kumar, Pankaj; Cai, Jinhai; Miklavcic, Stanley J

2015-01-01

Here we present a complete system for 3D reconstruction of roots grown in a transparent gel medium or washed and suspended in water. The system is capable of being fully automated as it is self calibrating. The system starts with detection of root tips in root images from an image sequence generated by a turntable motion. Root tips are detected using the statistics of Zernike moments on image patches centred on high curvature points on root boundary and Bayes classification rule. The detected root tips are tracked in the image sequence using a multi-target tracking algorithm. Conics are fitted to the root tip trajectories using a novel ellipse fitting algorithm which weighs the data points by its eccentricity. The conics projected from the circular trajectory have a complex conjugate intersection which are image of the circular points. Circular points constraint the image of the absolute conics which are directly related to the internal parameters of the camera. The pose of the camera is computed from the image of the rotation axis and the horizon. The silhouettes of the roots and camera parameters are used to reconstruction the 3D voxel model of the roots. We show the results of real 3D reconstruction of roots which are detailed and realistic for phenotypic analysis.

Magnetic electrical connectors for biomedical percutaneous implants

NASA Technical Reports Server (NTRS)

Owens, L. J. (Inventor)

1977-01-01

A biomedical percutaneous connector is described which includes a socket having an enlarged disk shaped base portion for being implanted below the patient's skin and cylindrical portion which is integral with the base portion and extends outwardly of the skin. A conical recess in an upper end of the cylindrical portion has a magnet located in the base. Inclined conductive strips are carried on an upper end of the cylindrical portion to which electrical conductors are attached and extend into the patient's body. A complementary shaped plug which also has electrical contacts provided thereon is adapted to fit within the conical recess of the socket. The plug is held in the socket by magnetic force.

Generation of spiral optical beams using a spatial light modulator

NASA Astrophysics Data System (ADS)

Rodrigo, Peter J.; Alonzo, Carlo A.; Gluckstad, Jesper

2005-08-01

Recently, a new type of beam termed "spiral optical beam" has been introduced [Alonzo, et al., Opt. Express 13, 1749 (2005)]. Spiral beams are created from multiplicative mixtures of helical and conical phase distributions. Helico-conical phase fronts that generate these novel beams are not achieved with a sequence of a corkscrew wave-plate and an axicon (as this sequence gives a sum of helical and conical phase terms). Nevertheless, the availability of phase-only spatial light modulators (SLM) allows one to directly imprint helico-conical phase functions on an incident plane wave and provides an easy way to modify the profile of the encoded phase. Focusing the phase-modified field results in spiral intensity distributions that may find use for optical manipulation of mesoscopic particles. In this paper, we have extended the discussion to translation and rotation (as well as chirality switching) of the spiral beams using SLM control.

Laser cutting nozzle

DOEpatents

Ramos, T.J.

1982-09-30

A laser cutting nozzle for use with a laser cutting apparatus directing a focused beam to a spot on a work piece. The nozzle has a cylindrical body with a conical tip which together have a conically shaped hollow interior with the apex at a small aperture through the tip. The conical hollow interior is shaped to match the profile of the laser beam, at full beamwidth, which passes through the nozzle to the work piece. A plurality of gas inlet holes extend through the body to the hollow interior and are oriented to produce a swirling flow of gas coaxially through the nozzle and out the aperture, aligned with the laser beam, to the work piece.

Laser cutting nozzle

DOEpatents

Ramos, Terry J.

1984-01-01

A laser cutting nozzle for use with a laser cutting apparatus directing a focused beam to a spot on a work piece. The nozzle has a cylindrical body with a conical tip which together have a conically shaped hollow interior with the apex at a small aperture through the tip. The conical hollow interior is shaped to match the profile of the laser beam, at full beamwidth, which passes through the nozzle to the work piece. A plurality of gas inlet holes extend through the body to the hollow interior and are oriented to produce a swirling flow of gas coaxially through the nozzle and out the aperture, aligned with the laser beam, to the work piece. BACKGROUND OF THE INVENTION

A Mathematical Description of the PULSAR Doppler Satellite Tracking Data Editor.

DTIC Science & Technology

1982-09-01

D .2.2 Position Derivatives of the Atmospheric Drag Acceleration:9r (con’t) v ( X r (i 1,2,3) (29) j=1’ k=1 re c. is the Levi - Civita density defined...obliquity of the ecliptic. The ecliptic intersects the celestial equator at two points called the vernal equinox and the autumnal equinox, i.e. the...direction to the earth’s rotation and has a period of approximately 26,000 years. , This conical motion is usually treated as the sum of two components

Substituent effects on the relaxation dynamics of furan, furfural and β-furfural: a combined theoretical and experimental approach.

PubMed

Oesterling, Sven; Schalk, Oliver; Geng, Ting; Thomas, Richard D; Hansson, Tony; de Vivie-Riedle, Regina

2017-01-18

For the series furan, furfural and β-furfural we investigated the effect of substituents and their positioning on the photoinduced relaxation dynamics in a combined theoretical and experimental approach. Using time resolved photoelectron spectroscopy with a high intensity probe pulse, we can, for the first time, follow the whole deactivation process of furan through a two photon probe signal. Using the extended 2-electron 2-orbital model [Nenov et al., J. Chem. Phys., 2011, 135, 034304] we explain the formation of one central conical intersection and predict the influence of the aldehyde group of the derivatives on its geometry. This, as well as the relaxation mechanisms from photoexcitation to the final outcome was investigated using a variety of theoretical methods. Complete active space self consistent field was used for on-the-fly calculations while complete active space perturbation theory and coupled cluster theory were used to accurately describe critical configurations. Experiment and theory show the relaxation dynamics of furfural and β-furfural to be slowed down, and together they disclose an additional deactivation pathway, which is attributed to the n O lonepair state introduced with the aldehyde group.

A BRST formulation for the conic constrained particle

NASA Astrophysics Data System (ADS)

Barbosa, Gabriel D.; Thibes, Ronaldo

2018-04-01

We describe the gauge invariant BRST formulation of a particle constrained to move in a general conic. The model considered constitutes an explicit example of an originally second-class system which can be quantized within the BRST framework. We initially impose the conic constraint by means of a Lagrange multiplier leading to a consistent second-class system which generalizes previous models studied in the literature. After calculating the constraint structure and the corresponding Dirac brackets, we introduce a suitable first-order Lagrangian, the resulting modified system is then shown to be gauge invariant. We proceed to the extended phase space introducing fermionic ghost variables, exhibiting the BRST symmetry transformations and writing the Green’s function generating functional for the BRST quantized model.

Multi-ion, multi-event test of ion cyclotron resonance heating

NASA Technical Reports Server (NTRS)

Persoon, Ann M.

1993-01-01

The multi-ion, multi-event study of ion cyclotron resonance heating has been funded to study ion energization through ion cyclotron resonance with low frequency broadband electromagnetic turbulence. The modeling algorithm for the ion cyclotron resonance heating (ICRH) of oxygen ions was presented in Crew et al. (1990). Crew and his co-authors developed a two-parameter representation of selected oxygen conic distributions and modelled the conic formation in terms of resonance heating. The first year of this study seeks to extend the work of Crew and his co-authors by testing the applicability of the ICRH mechanism to helium ion conic distributions, using data obtained from the Energetic Ion Composition Spectrometer and the Plasma Wave Instrument on Dynamics Explorer 1.

Full-dimensional treatment of short-time vibronic dynamics in a molecular high-order-harmonic-generation process in methane

NASA Astrophysics Data System (ADS)

Patchkovskii, Serguei; Schuurman, Michael S.

2017-11-01

We present derivation and implementation of the multiconfigurational strong-field approximation with Gaussian nuclear wave packets (MC-SFA-GWP)—a version of the molecular strong-field approximation which treats all electronic and nuclear degrees of freedom, including their correlations, quantum mechanically. The technique allows realistic simulation of high-order-harmonic emission in polyatomic molecules without invoking reduced-dimensionality models for the nuclear motion or the electronic structure. We use MC-SFA-GWP to model isotope effects in high-order-harmonic-generation (HHG) spectroscopy of methane. The HHG emission in this molecule transiently involves the strongly vibronically coupled F22 electronic state of the CH4+ cation. We show that the isotopic HHG ratio in methane contains signatures of (a) field-free vibronic dynamics at the conical intersection (CI); (b) resonant features in the recombination cross sections; (c) laser-driven bound-state dynamics; as well as (d) the well-known short-time Gaussian decay of the emission. We assign the intrinsic vibronic feature (a) to a relatively long-lived (≥4 fs) vibronic wave packet of the singly excited ν4 (t2) and ν2 (e ) vibrational modes, strongly coupled to the components of the F22 electronic state. We demonstrate that these physical effects differ in their dependence on the wavelength, intensity, and duration of the driving pulse, allowing them to be disentangled. We thus show that HHG spectroscopy provides a versatile tool for exploring both conical intersections and resonant features in photorecombination matrix elements in the regime not easily accessible with other techniques.

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations.

PubMed

Li, Chun-Xiang; Guo, Wei-Wei; Xie, Bin-Bin; Cui, Ganglong

2016-08-21

Herein we have used combined static electronic structure calculations and "on-the-fly" global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the (1)ππ(∗), (1)nπ(∗), and S0 states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated (1)ππ(∗) system. The first is the diabatic ESIPT process along the (1)ππ(∗) potential energy profile. The generated (1)ππ(∗) keto species then decays to the S0 state via the keto (1)ππ(∗)/gs conical intersection. The second is internal conversion to the dark (1)nπ(∗) state near the (1)ππ(∗) /(1)nπ(∗) crossing point in the course of the diabatic (1)ππ(∗) ESIPT process. Our following dynamics simulations have shown that the ESIPT and (1)ππ(∗) → S0 internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the (1)ππ(∗) → S0 internal conversion in the keto region, the (1)ππ(∗) → (1)nπ(∗) internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations

NASA Astrophysics Data System (ADS)

Li, Chun-Xiang; Guo, Wei-Wei; Xie, Bin-Bin; Cui, Ganglong

2016-08-01

Herein we have used combined static electronic structure calculations and "on-the-fly" global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the 1ππ∗, 1nπ∗, and S0 states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated 1ππ∗ system. The first is the diabatic ESIPT process along the 1ππ∗ potential energy profile. The generated 1ππ∗ keto species then decays to the S0 state via the keto 1ππ∗/gs conical intersection. The second is internal conversion to the dark 1nπ∗ state near the 1ππ∗ /1nπ∗ crossing point in the course of the diabatic 1ππ∗ ESIPT process. Our following dynamics simulations have shown that the ESIPT and 1ππ∗ → S0 internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the 1ππ∗ → S0 internal conversion in the keto region, the 1ππ∗ → 1nπ∗ internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.

Ultrafast 25-fs relaxation in highly excited states of methyl azide mediated by strong nonadiabatic coupling.

PubMed

Peters, William K; Couch, David E; Mignolet, Benoit; Shi, Xuetao; Nguyen, Quynh L; Fortenberry, Ryan C; Schlegel, H Bernhard; Remacle, Françoise; Kapteyn, Henry C; Murnane, Margaret M; Li, Wen

2017-12-26

Highly excited electronic states are challenging to explore experimentally and theoretically-due to the large density of states and the fact that small structural changes lead to large changes in electronic character with associated strong nonadiabatic dynamics. They can play a key role in astrophysical and ionospheric chemistry, as well as the detonation chemistry of high-energy density materials. Here, we implement ultrafast vacuum-UV (VUV)-driven electron-ion coincidence imaging spectroscopy to directly probe the reaction pathways of highly excited states of energetic molecules-in this case, methyl azide. Our data, combined with advanced theoretical simulations, show that photoexcitation of methyl azide by a 10-fs UV pulse at 8 eV drives fast structural changes and strong nonadiabatic coupling that leads to relaxation to other excited states on a surprisingly fast timescale of 25 fs. This ultrafast relaxation differs from dynamics occurring on lower excited states, where the timescale required for the wavepacket to reach a region of strong nonadiabatic coupling is typically much longer. Moreover, our theoretical calculations show that ultrafast relaxation of the wavepacket to a lower excited state occurs along one of the conical intersection seams before reaching the minimum energy conical intersection. These findings are important for understanding the unique strongly coupled non-Born-Oppenheimer molecular dynamics of VUV-excited energetic molecules. Although such observations have been predicted for many years, this study represents one of the few where such strongly coupled non-Born-Oppenheimer molecular dynamics of VUV-excited energetic molecules have been conclusively observed directly, making it possible to identify the ultrafast reaction pathways.

Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states

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

Humeniuk, Alexander; Mitrić, Roland, E-mail: roland.mitric@uni-wuerzburg.de

A surface-hopping extension of the coupled coherent states-method [D. Shalashilin and M. Child, Chem. Phys. 304, 103-120 (2004)] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schrödinger equation for the motion of the nuclei is solved in a moving basis set. The basis set is guided by classical trajectories, which can hop stochastically between different electronic potential energy surfaces. The non-adiabatic transitions are modelled by a modified version of Tully’s fewest switches algorithm. The trajectories consist of Gaussians in the phase space of the nuclei (coherent states) combined with amplitudes for an electronicmore » wave function. The time-dependent matrix elements between different coherent states determine the amplitude of each trajectory in the total multistate wave function; the diagonal matrix elements determine the hopping probabilities and gradients. In this way, both interference effects and non-adiabatic transitions can be described in a very compact fashion, leading to the exact solution if convergence with respect to the number of trajectories is achieved and the potential energy surfaces are known globally. The method is tested on a 2D model for a conical intersection [A. Ferretti, J. Chem. Phys. 104, 5517 (1996)], where a nuclear wavepacket encircles the point of degeneracy between two potential energy surfaces and interferes with itself. These interference effects are absent in classical trajectory-based molecular dynamics but can be fully incorpo rated if trajectories are replaced by surface hopping coupled coherent states.« less

Electronic excited state paths of Stone-Wales rearrangement in pyrene: roles of conical intersections.

PubMed

Yamazaki, Kaoru; Niitsu, Naoyuki; Nakamura, Kosuke; Kanno, Manabu; Kono, Hirohiko

2012-11-26

We investigated the reaction paths of Stone-Wales rearrangement (SWR), i.e., π/2 rotation of two carbon atoms with respect to the midpoint of the bond, in graphene and carbon nanotube quantum chemically. Our particular attention is focused on the roles of electronic excitations and conical intersections (CIs) in the reaction mechanism. We used pyrene as a model system. The reaction paths were determined by constructing potential energy surfaces at the MS-CASPT2//SA-CASSCF level of theory. We found that there are no CIs involved in SWR when both of C-C bond cleavage and formation occur simultaneously (concerted mechanism). In contrast, for the reaction path with stepwise cleavage and formation of C-C bonds, C-C bond breaking and making processes proceed through two CIs. When SWR starts from the ground (S(0)) state, the concerted and stepwise paths have an equivalent reaction barrier ΔE(‡) (9.5-9.6 eV). For the reaction path starting from excited states, only the stepwise mechanism is energetically preferable. This path contains a nonadabatic transition between the S(1) and S(0) states via a CI associated with the first stage of C-C bond cleavage and has ΔE(‡) as large as in the S(0) paths. We confirmed that the main active molecular orbitals and electron configurations for the low-lying electronic states of larger nanocarbons are the same as those in pyrene. This result suggests the importance of the nonadiabatic transitions through CIs in the photochemical reactions in large nanocarbons.

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

Bhattacharyya, Swarnendu, E-mail: swarnendu.bhattacharyya@ch.tum.de; Domcke, Wolfgang, E-mail: wolfgang.domcke@ch.tum.de; Dai, Zuyang

A diabatic three-sheeted six-dimensional potential-energy surface has been constructed for the ground state and the lowest excited state of the PH{sub 3}{sup +} cation. Coupling terms of Jahn-Teller and pseudo-Jahn-Teller origin up to eighth order had to be included to describe the pronounced anharmonicity of the surface due to multiple conical intersections. The parameters of the diabatic Hamiltonian have been optimized by fitting the eigenvalues of the potential-energy matrix to ab initio data calculated at the CASSCF/MRCI level employing the correlation-consistent triple-ζ basis. The theoretical photoelectron spectrum of phosphine and the non-adiabatic nuclear dynamics of the phosphine cation have beenmore » computed by propagating nuclear wave packets with the multiconfiguration time-dependent Hartree method. The theoretical photoelectron bands obtained by Fourier transformation of the autocorrelation function agree well with the experimental results. It is shown that the ultrafast non-radiative decay dynamics of the first excited state of PH{sub 3}{sup +} is dominated by the exceptionally strong Jahn-Teller coupling of the asymmetric bending vibrational mode together with a hyperline of conical intersections with the electronic ground state induced by the umbrella mode. Time-dependent population probabilities have been computed for the three adiabatic electronic states. The non-adiabatic Jahn-Teller dynamics within the excited state takes place within ≈5 fs. Almost 80% of the excited-state population decay to the ground state within about 10 fs. The wave packets become highly complex and delocalized after 20 fs and no further significant transfer of electronic population seems to occur up to 100 fs propagation time.« less

Generalized probabilistic theories and conic extensions of polytopes

NASA Astrophysics Data System (ADS)

Fiorini, Samuel; Massar, Serge; Patra, Manas K.; Tiwary, Hans Raj

2015-01-01

Generalized probabilistic theories (GPT) provide a general framework that includes classical and quantum theories. It is described by a cone C and its dual C*. We show that whether some one-way communication complexity problems can be solved within a GPT is equivalent to the recently introduced cone factorization of the corresponding communication matrix M. We also prove an analogue of Holevo's theorem: when the cone C is contained in {{{R}}n}, the classical capacity of the channel realized by sending GPT states and measuring them is bounded by log n. Polytopes and optimising functions over polytopes arise in many areas of discrete mathematics. A conic extension of a polytope is the intersection of a cone C with an affine subspace whose projection onto the original space yields the desired polytope. Extensions of polytopes can sometimes be much simpler geometric objects than the polytope itself. The existence of a conic extension of a polytope is equivalent to that of a cone factorization of the slack matrix of the polytope, on the same cone. We show that all 0/1 polytopes whose vertices can be recognized by a polynomial size circuit, which includes as a special case the travelling salesman polytope and many other polytopes from combinatorial optimization, have small conic extension complexity when the cone is the completely positive cone. Using recent exponential lower bounds on the linear extension complexity of polytopes, this provides an exponential gap between the communication complexity of GPT based on the completely positive cone and classical communication complexity, and a conjectured exponential gap with quantum communication complexity. Our work thus relates the communication complexity of generalizations of quantum theory to questions of mainstream interest in the area of combinatorial optimization.

Energy-flux characterization of conical and space-time coupled wave packets

NASA Astrophysics Data System (ADS)

Lotti, A.; Couairon, A.; Faccio, D.; Trapani, P. Di

2010-02-01

We introduce the concept of energy density flux as a characterization tool for the propagation of ultrashort laser pulses with spatiotemporal coupling. In contrast with calculations for the Poynting vector, those for energy density flux are derived in the local frame moving at the velocity of the envelope of the wave packet under examination and do not need knowledge of the magnetic field. We show that the energy flux defined from a paraxial propagation equation follows specific geometrical connections with the phase front of the optical wave packet, which demonstrates that the knowledge of the phase fronts amounts to the measurement of the energy flux. We perform a detailed numerical study of the energy density flux in the particular case of conical waves, with special attention paid to stationary-envelope conical waves (X or O waves). A full characterization of linear conical waves is given in terms of their energy flux. We extend the definition of this concept to the case of nonlinear propagation in Kerr media with nonlinear losses.

Energy-switching potential energy surface for ground-state C3

NASA Astrophysics Data System (ADS)

Rocha, C. M. R.; Varandas, A. J. C.

2018-05-01

The multiple energy switching scheme [J. Chem. Phys. 119 (2003) 2596] has been used to improve the double many-body expansion (DMBE II) potential energy surface of C3 near its linear global minima by morphing it with an accurate Taylor-series expansion [J. Chem. Phys. 144 (2016) 044307]. The final ES form attains the accuracy of the local form in reproducing the rovibrational spectrum of C3 while keeping unaltered all key attributes of the original DMBE II, namely conical intersection seams and dissociative channels. The ES form is therefore commended for adiabatic spectroscopic and reaction dynamics studies.

Dramatic pressure-sensitive ion conduction in conical nanopores.

PubMed

Jubin, Laetitia; Poggioli, Anthony; Siria, Alessandro; Bocquet, Lydéric

2018-04-17

Ion transporters in Nature exhibit a wealth of complex transport properties such as voltage gating, activation, and mechanosensitive behavior. When combined, such processes result in advanced ionic machines achieving active ion transport, high selectivity, or signal processing. On the artificial side, there has been much recent progress in the design and study of transport in ionic channels, but mimicking the advanced functionalities of ion transporters remains as yet out of reach. A prerequisite is the development of ionic responses sensitive to external stimuli. In the present work, we report a counterintuitive and highly nonlinear coupling between electric and pressure-driven transport in a conical nanopore, manifesting as a strong pressure dependence of the ionic conductance. This result is at odds with standard linear response theory and is akin to a mechanical transistor functionality. We fully rationalize this behavior on the basis of the coupled electrohydrodynamics in the conical pore by extending the Poisson-Nernst-Planck-Stokes framework. The model is shown to capture the subtle mechanical balance occurring within an extended spatially charged zone in the nanopore. The pronounced sensitivity to mechanical forcing offers leads in tuning ion transport by mechanical stimuli. The results presented here provide a promising avenue for the design of tailored membrane functionalities.

78 FR 10562 - Proposed Establishment of Area Navigation (RNAV) Routes; Washington, DC

Federal Register 2010, 2011, 2012, 2013, 2014

2013-02-14

... (VORTAC) aid and the OTTTO, VA, waypoint (WP). Q-72 would extend between the HACKS, WV, intersection and... HACKS intersection, thus reducing miles flown for RNAV-equipped aircraft. Q-80 would extend between the...., long. 078[deg]22'27'' W.) OTTTO, VA WP (Lat. 38[deg]51'16'' N., long. 078[deg]12'20'' W.) Q72 HACKS, WV...

Azole energetic materials: Initial mechanisms for the energy release from electronical excited nitropyrazoles

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

Yuan, Bing; Yu, Zijun; Bernstein, Elliot R., E-mail: erb@lamar.Colostate.edu

2014-01-21

Decomposition of energetic material 3,4-dinitropyrazole (DNP) and two model molecules 4-nitropyrazole and 1-nitropyrazole is investigated both theoretically and experimentally. The initial decomposition mechanisms for these three nitropyrazoles are explored with complete active space self-consistent field (CASSCF) level. The NO molecule is observed as an initial decomposition product from all three materials subsequent to UV excitation. Observed NO products are rotationally cold (<50 K) for all three systems. The vibrational temperature of the NO product from DNP is (3850 ± 50) K, 1350 K hotter than that of the two model species. Potential energy surface calculations at the CASSCF(12,8)/6-31+G(d) level illustratemore » that conical intersections plays an essential role in the decomposition mechanism. Electronically excited S{sub 2} nitropyraozles can nonradiatively relax to lower electronic states through (S{sub 2}/S{sub 1}){sub CI} and (S{sub 1}/S{sub 0}){sub CI} conical intersection and undergo a nitro-nitrite isomerization to generate NO product either in the S{sub 1} state or S{sub 0} state. In model systems, NO is generated in the S{sub 1} state, while in the energetic material DNP, NO is produced on the ground state surface, as the S{sub 1} decomposition pathway is energetically unavailable. The theoretically predicted mechanism is consistent with the experimental results, as DNP decomposes in a lower electronic state than do the model systems and thus the vibrational energy in the NO product from DNP should be hotter than from the model systems. The observed rotational energy distributions for NO are consistent with the final structures of the respective transition states for each molecule.« less

Initial decomposition mechanism for the energy release from electronically excited energetic materials: FOX-7 (1,1-diamino-2,2-dinitroethene, C{sub 2}H{sub 4}N{sub 4}O{sub 4})

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

Yuan, Bing; Yu, Zijun; Bernstein, Elliot R., E-mail: erb@lamar.Colostate.edu

Decomposition of the energetic material FOX-7 (1,1-diamino-2,2-dinitroethylene, C{sub 2}H{sub 4}N{sub 4}O{sub 4}) is investigated both theoretically and experimentally. The NO molecule is observed as an initial decomposition product subsequent to electronic excitation. The observed NO product is rotationally cold (<35 K) and vibrationally hot (2800 K). The initial decomposition mechanism is explored at the complete active space self-consistent field (CASSCF) level. Potential energy surface calculations at the CASSCF(12,8)/6-31G(d) level illustrate that conical intersections play an essential role in the decomposition mechanism. Electronically excited S{sub 2} FOX-7 can radiationlessly relax to lower electronic states through (S{sub 2}/S{sub 1}){sub CI} and (S{submore » 1}/S{sub 0}){sub CI} conical intersections and undergo a nitro-nitrite isomerization to generate NO product on the S{sub 0} state. The theoretically predicted mechanism is consistent with the experimental results. As FOX-7 decomposes on the ground electronic state, thus, the vibrational energy of the NO product from FOX-7 is high. The observed rotational energy distribution for NO is consistent with the final transition state structure on the S{sub 0} state. Ground state FOX-7 decomposition agrees with previous work: the nitro-nitrite isomerization has the lowest average energy barrier, the C–NH{sub 2} bond cleavage is unlikely under the given excitation conditions, and HONO formation on the ground state surface is energy accessible but not the main process.« less

Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives

PubMed Central

2015-01-01

The excited-state dynamics of the purine free base and 9-methylpurine are investigated using experimental and theoretical methods. Femtosecond broadband transient absorption experiments reveal that excitation of these purine derivatives in aqueous solution at 266 nm results primarily in ultrafast conversion of the S2(ππ*) state to the vibrationally excited 1nπ* state. Following vibrational and conformational relaxation, the 1nπ* state acts as a doorway state in the efficient population of the triplet manifold with an intersystem crossing lifetime of hundreds of picoseconds. Experiments show an almost 2-fold increase in the intersystem crossing rate on going from polar aprotic to nonpolar solvents, suggesting that a solvent-dependent energy barrier must be surmounted to access the singlet-to-triplet crossing region. Ab initio static and surface-hopping dynamics simulations lend strong support to the proposed relaxation mechanism. Collectively, the experimental and computational results demonstrate that the accessibility of the nπ* states and the topology of the potential energy surfaces in the vicinity of conical intersections are key elements in controlling the excited-state dynamics of the purine derivatives. From a structural perspective, it is shown that the purine chromophore is not responsible for the ultrafast internal conversion in the adenine and guanine monomers. Instead, C6 functionalization plays an important role in regulating the rates of radiative and nonradiative relaxation. C6 functionalization inhibits access to the 1nπ* state while simultaneously facilitating access to the 1ππ*(La)/S0 conical intersection, such that population of the 1nπ* state cannot compete with the relaxation pathways to the ground state involving ring puckering at the C2 position. PMID:25763596

Different conical intersections control nonadiabatic photochemistry of fluorene light-driven molecular rotary motor: A CASSCF and spin-flip DFT study

NASA Astrophysics Data System (ADS)

Li, Yuanying; Liu, Fengyi; Wang, Bin; Su, Qingqing; Wang, Wenliang; Morokuma, Keiji

2016-12-01

We report the light-driven isomerization mechanism of a fluorene-based light-driven rotary motor (corresponding to Feringa's 2nd generation rotary motor, [M. M. Pollard et al., Org. Biomol. Chem. 6, 507-512 (2008)]) at the complete active space self-consistent field (CASSCF) and spin-flip time-dependent density functional theory (TDDFT) (SFDFT) levels, combined with the complete active space second-order perturbation theory (CASPT2) single-point energy corrections. The good consistence between the SFDFT and CASSCF results confirms the capability of SFDFT in investigating the photoisomerization step of the light-driven molecular rotary motor, and proposes the CASPT2//SFDFT as a promising and effective approach in exploring photochemical processes. At the mechanistic aspect, for the fluorene-based motor, the S1/S0 minimum-energy conical intersection (MECIs) caused by pyramidalization of a fluorene carbon have relatively low energies and are easily accessible by the reactive molecule evolution along the rotary reaction path; therefore, the fluorene-type MECIs play the dominant role in nonadiabatic decay, as supported by previous experimental and theoretical works. Comparably, the other type of MECIs that results from pyramidalization of an indene carbon, which has been acting as the dominant nonadiabatic decay channel in the stilbene motor, is energetically inaccessible, thus the indene-type MECIs are "missing" in previous mechanistic studies including molecular dynamic simulations. A correlation between the geometric and electronic factors of MECIs and that of the S1 energy profile along the C═C rotary coordinate was found. The findings in current study are expected to deepen the understanding of nonadiabatic transition in the light-driven molecular rotary motor and provide insights into mechanistic tuning of their performance.

Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems

NASA Astrophysics Data System (ADS)

Xie, Changjian; Malbon, Christopher L.; Yarkony, David R.; Guo, Hua

2017-07-01

The incorporation of the geometric phase in single-state adiabatic dynamics near a conical intersection (CI) seam has so far been restricted to molecular systems with high symmetry or simple model Hamiltonians. This is due to the fact that the ab initio determined derivative coupling (DC) in a multi-dimensional space is not curl-free, thus making its line integral path dependent. In a recent work [C. L. Malbon et al., J. Chem. Phys. 145, 234111 (2016)], we proposed a new and general approach based on an ab initio determined diabatic representation consisting of only two electronic states, in which the DC is completely removable, so that its line integral is path independent in the simply connected domains that exclude the CI seam. Then with the CIs included, the line integral of the single-valued DC can be used to construct the complex geometry-dependent phase needed to exactly eliminate the double-valued character of the real-valued adiabatic electronic wavefunction. This geometry-dependent phase gives rise to a vector potential which, when included in the adiabatic representation, rigorously accounts for the geometric phase in a system with an arbitrary locus of the CI seam and an arbitrary number of internal coordinates. In this work, we demonstrate this approach in a three-dimensional treatment of the tunneling facilitated dissociation of the S1 state of phenol, which is affected by a Cs symmetry allowed but otherwise accidental seam of CI. Here, since the space is three-dimensional rather than two-dimensional, the seam is a curve rather than a point. The nodal structure of the ground state vibronic wavefunction is shown to map out the seam of CI.

Reactor pressure vessel nozzle

DOEpatents

Challberg, Roy C.; Upton, Hubert A.

1994-01-01

A nozzle for joining a pool of water to a nuclear reactor pressure vessel includes a tubular body having a proximal end joinable to the pressure vessel and a distal end joinable in flow communication with the pool. The body includes a flow passage therethrough having in serial flow communication a first port at the distal end, a throat spaced axially from the first port, a conical channel extending axially from the throat, and a second port at the proximal end which is joinable in flow communication with the pressure vessel. The inner diameter of the flow passage decreases from the first port to the throat and then increases along the conical channel to the second port. In this way, the conical channel acts as a diverging channel or diffuser in the forward flow direction from the first port to the second port for recovering pressure due to the flow restriction provided by the throat. In the backflow direction from the second port to the first port, the conical channel is a converging channel and with the abrupt increase in flow area from the throat to the first port collectively increase resistance to flow therethrough.

The special theory of relativity as applied to the Born-Oppenheimer-Huang approach

NASA Astrophysics Data System (ADS)

Baer, Michael

2017-07-01

In two recent publications (Int. J. Quant. Chem. 114, 1645 (2014) and Mole. Phys. 114, 227 (2016)) it was shown that the Born-Hwang (BH) treatment of a molecular system perturbed by an external field yields a set of decoupled vectorial wave equations, just like in electro-magnetism. This finding led us to declare on the existence of a new type of Fields, which were termed Molecular Fields. The fact that such fields exist implies that at the vicinity of conical intersections exist a mechanism that transforms a passing-by electric beam into a field which differs from the original electric field. This situation is reminiscent of what is encountered in astronomy where Black Holes formed by massive stars may affect the nature of a near-by beam of light. Thus, if the non-adiabatic-coupling-terms (NACT) with their singular points may affect the nature of such a beam (see the above two publications), then it would be interesting to know to what extend NACTs (and consequently also the BH equation) will be affected by the special theory of relativity as introduced by Dirac. Indeed, while applying the Dirac approach we derived the relativistic affected NACTs as well as the corresponding BH equation.

Photodissociation of phenol via nonadiabatic tunneling: Comparison of two ab initio based potential energy surfaces

NASA Astrophysics Data System (ADS)

Xie, Changjian; Guo, Hua

2017-09-01

The nonadiabatic tunneling-facilitated photodissociation of phenol is investigated using a reduced-dimensional quantum model on two ab initio-based coupled potential energy surfaces (PESs). Although dynamics occurs largely on the lower adiabat, the proximity to a conical intersection between the S1 and S2 states requires the inclusion of both the geometric phase (GP) and diagonal Born-Oppenheimer correction (DBOC). The lifetime of the lowest-lying vibronic state is computed using the diabatic and various adiabatic models. The GP and DBOC terms are found to be essential on one set of PESs, but have a small impact on the other.

Electronic quenching of OH A 2Σ + radicals in collisions with molecular hydrogen

NASA Astrophysics Data System (ADS)

Pollack, Ilana B.; Lei, Yuxiu; Stephenson, Thomas A.; Lester, Marsha I.

2006-04-01

Collisional quenching of electronically excited OH A 2Σ + radicals by molecular hydrogen introduces nonradiative pathways that rapidly remove OH population from the excited state, and result in a significantly decreased fluorescence lifetime. One of these pathways is shown to lead to ground state OH X 2Π products with ˜1 eV of internal excitation in both highly excited rotational levels of v = 1 and the lowest rotational levels of v = 2. This highly nonstatistical OH X 2Π product distribution reflects the passage of the HO-H 2 system through the conical intersection regions that couple the ground and excited state surfaces.

Electrowetting-actuated zoom lens with spherical-interface liquid lenses.

PubMed

Peng, Runling; Chen, Jiabi; Zhuang, Songlin

2008-11-01

The interface shape of two immiscible liquids in a conical chamber is discussed. The analytical solution of the differential equation describing the interface shape shows that the interface shape is completely spherical when the density difference of two liquids is zero. On the basis of the spherical-interface shape and an energy-minimization method, explicit calculations and detailed analyses of an extended Young-type equation for the conical double-liquid lens are given. Finally, a novel design of a zoom lens system without motorized movements is proposed. The lens system consists of a fixed lens and two conical double-liquid variable-focus lenses. The structure and principle of the lens system are introduced in this paper. Taking finite objects as example, detailed calculations and simulation examples are presented to predict how two liquid lenses are related to meet the basic requirements of zoom lenses.

Portable convertible blast effects shield

DOEpatents

Pastrnak, John W [Livermore, CA; Hollaway, Rocky [Modesto, CA; Henning, Carl D [Livermore, CA; Deteresa, Steve [Livermore, CA; Grundler, Walter [Hayward, CA; Hagler, Lisle B [Berkeley, CA; Kokko, Edwin [Dublin, CA; Switzer, Vernon A [Livermore, CA

2011-03-15

A rapidly deployable portable convertible blast effects shield/ballistic shield includes a set two or more frusto-conically-tapered telescoping rings operably connected to each other to convert between a telescopically-collapsed configuration for storage and transport, and a telescopically-extended upright configuration forming an expanded inner volume. In a first embodiment, the upright configuration provides blast effects shielding, such as against blast pressures, shrapnel, and/or fire balls. And in a second embodiment, the upright configuration provides ballistic shielding, such as against incoming weapons fire, shrapnel, etc. Each ring has a high-strength material construction, such as a composite fiber and matrix material, capable of substantially inhibiting blast effects and impinging projectiles from passing through the shield. And the set of rings are releasably securable to each other in the telescopically-extended upright configuration by the friction fit of adjacent pairs of frusto-conically-tapered rings to each other.

Crystallinity, Surface Morphology, and Photoelectrochemical Effects in Conical InP and InN Nanowires Grown on Silicon.

PubMed

Parameshwaran, Vijay; Xu, Xiaoqing; Clemens, Bruce

2016-08-24

The growth conditions of two types of indium-based III-V nanowires, InP and InN, are tailored such that instead of yielding conventional wire-type morphologies, single-crystal conical structures are formed with an enlarged diameter either near the base or near the tip. By using indium droplets as a growth catalyst, combined with an excess indium supply during growth, "ice cream cone" type structures are formed with a nanowire "cone" and an indium-based "ice cream" droplet on top for both InP and InN. Surface polycrystallinity and annihilation of the catalyst tip of the conical InP nanowires are observed when the indium supply is turned off during the growth process. This growth design technique is extended to create single-crystal InN nanowires with the same morphology. Conical InN nanowires with an enlarged base are obtained through the use of an excess combined Au-In growth catalyst. Electrochemical studies of the InP nanowires on silicon demonstrate a reduction photocurrent as a proof of photovolatic behavior and provide insight as to how the observed surface polycrystallinity and the resulting interface affect these device-level properties. Additionally, a photovoltage is induced in both types of conical InN nanowires on silicon, which is not replicated in epitaxial InN thin films.

Reactor pressure vessel nozzle

DOEpatents

Challberg, R.C.; Upton, H.A.

1994-10-04

A nozzle for joining a pool of water to a nuclear reactor pressure vessel includes a tubular body having a proximal end joinable to the pressure vessel and a distal end joinable in flow communication with the pool. The body includes a flow passage therethrough having in serial flow communication a first port at the distal end, a throat spaced axially from the first port, a conical channel extending axially from the throat, and a second port at the proximal end which is joinable in flow communication with the pressure vessel. The inner diameter of the flow passage decreases from the first port to the throat and then increases along the conical channel to the second port. In this way, the conical channel acts as a diverging channel or diffuser in the forward flow direction from the first port to the second port for recovering pressure due to the flow restriction provided by the throat. In the backflow direction from the second port to the first port, the conical channel is a converging channel and with the abrupt increase in flow area from the throat to the first port collectively increase resistance to flow therethrough. 2 figs.

Super-Cavitating Flow Around Two-Dimensional Conical, Spherical, Disc and Stepped Disc Cavitators

NASA Astrophysics Data System (ADS)

Sooraj, S.; Chandrasekharan, Vaishakh; Robson, Rony S.; Bhanu Prakash, S.

2017-08-01

A super-cavitating object is a high speed submerged object that is designed to initiate a cavitation bubble at the nose which extends past the aft end of the object, substantially reducing the skin friction drag that would be present if the sides of the object were in contact with the liquid in which the object is submerged. By reducing the drag force the thermal energy consumption to move faster can also be minimised. The super-cavitation behavioural changes with respect to Cavitators of various geometries have been studied by varying the inlet velocity. Two-dimensional computational fluid dynamics analysis has been carried out by applying k-ε turbulence model. The variation of drag coefficient, cavity length with respect to cavitation number and inlet velocity are analyzed. Results showed conical Cavitator with wedge angle of 30° has lesser drag coefficient and cavity length when compared to conical Cavitators with wedge angles 45° and 60°, spherical, disc and stepped disc Cavitators. Conical cavitator 60° and disc cavitator have the maximum cavity length but with higher drag coefficient. Also there is significant variation of supercavitation effect observed between inlet velocities of 32 m/s to 40 m/s.

One Approach to the Synthesis, Design and Manufacture of Hyperboloid Gear Sets With Face Mating Gears. Part 1: Basic Theoretical and Cad Experience

NASA Astrophysics Data System (ADS)

Abadjiev, Valentin; Abadjieva, Emilia

2016-06-01

Hyperboloid gear drives with face mating gears are used to transform rotations between shafts with non-parallel and non-intersecting axes. A special case of these transmissions are Spiroid and Helicon gear drives. The classical gear drives of this type are the Archimedean ones. The objective of this study are hyperboloid gear drives with face meshing, when the pinion possesses threads of conic convolute, Archimedean and involute types, or the pinion has threads of cylindrical convolute, Archimedean and involute types. For simplicity, all three types transmis- sions with face mating gears and a conic pinion are titled Spiroid and all three types transmissions with face mating gears and a cylindrical pinion are titled Helicon. Principles of the mathematical modelling of tooth contact synthesis are discussed in this study. The presented research shows that the synthesis is realized by application of two mathematical models: pitch contact point and mesh region models. Two approaches for synthesis of the gear drives in accordance with Olivier's principles are illustrated. The algorithms and computer programs for optimization synthesis and design of the studied hyperboloid gear drives are presented.

Complete elliptical ring geometry provides energy and instrument calibration for synchrotron-based two-dimensional X-ray diffraction

PubMed Central

Hart, Michael L.; Drakopoulos, Michael; Reinhard, Christina; Connolley, Thomas

2013-01-01

A complete calibration method to characterize a static planar two-dimensional detector for use in X-ray diffraction at an arbitrary wavelength is described. This method is based upon geometry describing the point of intersection between a cone’s axis and its elliptical conic section. This point of intersection is neither the ellipse centre nor one of the ellipse focal points, but some other point which lies in between. The presented solution is closed form, algebraic and non-iterative in its application, and gives values for the X-ray beam energy, the sample-to-detector distance, the location of the beam centre on the detector surface and the detector tilt relative to the incident beam. Previous techniques have tended to require prior knowledge of either the X-ray beam energy or the sample-to-detector distance, whilst other techniques have been iterative. The new calibration procedure is performed by collecting diffraction data, in the form of diffraction rings from a powder standard, at known displacements of the detector along the beam path. PMID:24068840

Photoisomerization of Stilbene: The Detailed XMCQDPT2 Treatment.

PubMed

Ioffe, I N; Granovsky, A A

2013-11-12

We report the detailed XMCQDPT2/cc-pVTZ study of trans-cis photoisomerization in one of the core systems of both experimental and computational photochemistry-the stilbene molecule. For the first time, the potential energy surface (PES) of the S1 state has been directly optimized and scanned using a multistate multiconfiguration second-order perturbation theory. We characterize the trans-stilbene, pyramidalized (phantom), and DHP-cis-stilbene geometric domains of the S1 state and describe their stationary points including the transition states between them, as well as S1/S0 intersections. Also reported are the minima and the activation barriers in the ground state. Our calculations correctly predict the kinetic isotope effect due to H/D exchange at ethylenic hydrogens, the dynamic behavior of excited cis-stilbene, and trans-cis branching ratio after relaxation to S0 through a rather unsymmetric conical intersection. In general, the XMCQDPT2 results confirm the qualitative adequacy of the TDDFT (especially SF-TDDFT) picture of the excited stilbene but also reveal quantitative discrepancies that deserve further exploration.

The research of single intersection sensor signal control based on section data

NASA Astrophysics Data System (ADS)

Liu, Yunxiang; Huang, Yue; Wang, Hao

2016-12-01

Propose a sensing signal intersection control design electronic license based on the design by setting the intersection readers to interact with active electronic tags equipped vehicles, vehicle information obtained on the road section. In the vehicle detection sensor may control the green density as evaluation criteria are extended when the vehicle is higher than the threshold, the green density continuity, whereas the switching phases. Induction showed improved control strategy can achieve real-time traffic signal control effectively in high saturation intersection, to overcome the traditional sensor control failure at high saturation drawbacks and improve the utilization of urban Intersection comparative analysis by simulation.

The Proximal and Distal Femoral Canal Geometry Influences Cementless Stem Anchorage and Revision Hip and Knee Implant Stability.

PubMed

Heinecke, Markus; Rathje, Fabian; Layher, Frank; Matziolis, Georg

2018-05-01

Although cementless revision arthroplasty of the hip has become the gold standard, revision arthroplasty of the distal femur is controversial. This study evaluated the anchoring principles of different femoral revision stem designs in extended bone defect situations, taking into account the anatomical conditions of the proximal and distal femur, and the resulting primary stability. Cementless press-fit stems of 4 different designs were implanted in synthetic femurs. The specimens were analyzed by computed tomography and were tested considering axial/torsional stiffness and migration resistance. Different stem designs anchored in different femoral canal geometries achieved comparable primary stability. Despite considerably different anchorage lengths, no difference in migration behavior or stiffness was found. Both in the distal femur and in the proximal femur, the conical stems showed a combination of conical and 3-point anchorage. Regarding the cylindrical stem tested, a much shorter anchorage length was sufficient in the distal femur to achieve comparable primary stability. In the investigated osseous defect model, the stem design (conical vs cylindrical), not the geometry of the femoral canal (proximal vs distal), was decisive regarding the circumferential anchorage length. For the conical stems, it can be postulated that there are reserves available for achieving a conical-circular fixation as a result of the large contact length. For the cylindrical stems, only a small reserve for a stable anchorage can be assumed. [Orthopedics. 2018; 41(3):e369-e375.]. Copyright 2018, SLACK Incorporated.

Modeling Quantum Dynamics in Multidimensional Systems

NASA Astrophysics Data System (ADS)

Liss, Kyle; Weinacht, Thomas; Pearson, Brett

2017-04-01

Coupling between different degrees-of-freedom is an inherent aspect of dynamics in multidimensional quantum systems. As experiments and theory begin to tackle larger molecular structures and environments, models that account for vibrational and/or electronic couplings are essential for interpretation. Relevant processes include intramolecular vibrational relaxation, conical intersections, and system-bath coupling. We describe a set of simulations designed to model coupling processes in multidimensional molecular systems, focusing on models that provide insight and allow visualization of the dynamics. Undergraduates carried out much of the work as part of a senior research project. In addition to the pedagogical value, the simulations allow for comparison between both explicit and implicit treatments of a system's many degrees-of-freedom.

Apparatus for adapting an end effector device remotely controlled manipulator arm

NASA Technical Reports Server (NTRS)

Clark, K. H. (Inventor)

1985-01-01

Apparatus for adapting a general purpose and effector device to a special purpose and effector is disclosed which includes an adapter bracket assembly which provides a mechanical and electrical interface between the end effector devices. The adapter bracket assembly includes an adapter connector post which interlocks with a diamond shaped gripping channel formed in closed jaws of the general purpose end effector. The angularly intersecting surfaces of the connector post and gripping channel prevent any relative movement there between. Containment webs constrain the outer finger plates of the general purpose jaws to prevent pitch motion. Electrical interface is provided by conical, self aligning electrical connector components carried by respective ones of said end effectors.

Calabi-Yau metrics for quotients and complete intersections

DOE PAGES

Braun, Volker; Brelidze, Tamaz; Douglas, Michael R.; ...

2008-05-22

We extend previous computations of Calabi-Yau metrics on projective hypersurfaces to free quotients, complete intersections, and free quotients of complete intersections. In particular, we construct these metrics on generic quintics, four-generation quotients of the quintic, Schoen Calabi-Yau complete intersections and the quotient of a Schoen manifold with Z₃ x Z₃ fundamental group that was previously used to construct a heterotic standard model. Various numerical investigations into the dependence of Donaldson's algorithm on the integration scheme, as well as on the Kähler and complex structure moduli, are also performed.

Local Refinement of Analysis-Suitable T-splines

DTIC Science & Technology

2011-03-01

3.2. The extension graph Intersecting T-junction extensions in an extended T-mesh Text can be visualized using an undirected graph . We call this graph ...the extension graph and denote it by E(Text). Each node in E corresponds to a single T-junction extension in Text. If two extensions in Text...intersect then an edge is drawn between the corresponding nodes in E. The extension graph for the extended T-mesh in Figure 7b is shown in Figure 8a. In this

Sustainable intersection control to accommodate urban freight mobility.

DOT National Transportation Integrated Search

2009-08-01

In this research, we studied green extension of a two-phased vehicleactuated signal at an isolated : intersection between two one-way streets. The green phase is extended by a preset time interval, referred to : as critical gap, from the time of a...

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

PubMed Central

Barbatti, Mario; Aquino, Adélia J. A.; Szymczak, Jaroslaw J.; Nachtigallová, Dana; Hobza, Pavel; Lischka, Hans

2010-01-01

A comprehensive effort in photodynamical ab initio simulations of the ultrafast deactivation pathways for all five nucleobases adenine, guanine, cytosine, thymine, and uracil is reported. These simulations are based on a complete nonadiabatic surface-hopping approach using extended multiconfigurational wave functions. Even though all five nucleobases share the basic internal conversion mechanisms, the calculations show a distinct grouping into purine and pyrimidine bases as concerns the complexity of the photodynamics. The purine bases adenine and guanine represent the most simple photodeactivation mechanism with the dynamics leading along a diabatic ππ* path directly and without barrier to the conical intersection seam with the ground state. In the case of the pyrimidine bases, the dynamics starts off in much flatter regions of the ππ* energy surface due to coupling of several states. This fact prohibits a clear formation of a single reaction path. Thus, the photodynamics of the pyrimidine bases is much richer and includes also nπ* states with varying importance, depending on the actual nucleobase considered. Trapping in local minima may occur and, therefore, the deactivation time to the ground state is also much longer in these cases. Implications of these findings are discussed (i) for identifying structural possibilities where singlet/triplet transitions can occur because of sufficient retention time during the singlet dynamics and (ii) concerning the flexibility of finding other deactivation pathways in substituted pyrimidines serving as candidates for alternative nucleobases. PMID:21115845

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations

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

Li, Chun-Xiang; Guo, Wei-Wei; Xie, Bin-Bin

Herein we have used combined static electronic structure calculations and “on-the-fly” global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the {sup 1}ππ{sup ∗}, {sup 1}nπ{sup ∗}, and S{sub 0} states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated {sup 1}ππ{sup ∗} system. The first is the diabatic ESIPTmore » process along the {sup 1}ππ{sup ∗} potential energy profile. The generated {sup 1}ππ{sup ∗} keto species then decays to the S{sub 0} state via the keto {sup 1}ππ{sup ∗}/gs conical intersection. The second is internal conversion to the dark {sup 1}nπ{sup ∗} state near the {sup 1}ππ{sup ∗} /{sup 1}nπ{sup ∗} crossing point in the course of the diabatic {sup 1}ππ{sup ∗} ESIPT process. Our following dynamics simulations have shown that the ESIPT and {sup 1}ππ{sup ∗} → S{sub 0} internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the {sup 1}ππ{sup ∗} → S{sub 0} internal conversion in the keto region, the {sup 1}ππ{sup ∗} → {sup 1}nπ{sup ∗} internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.« less

The best of both Reps—Diabatized Gaussians on adiabatic surfaces

NASA Astrophysics Data System (ADS)

Meek, Garrett A.; Levine, Benjamin G.

2016-11-01

When simulating nonadiabatic molecular dynamics, choosing an electronic representation requires consideration of well-known trade-offs. The uniqueness and spatially local couplings of the adiabatic representation come at the expense of an electronic wave function that changes discontinuously with nuclear motion and associated singularities in the nonadiabatic coupling matrix elements. The quasi-diabatic representation offers a smoothly varying wave function and finite couplings, but identification of a globally well-behaved quasi-diabatic representation is a system-specific challenge. In this work, we introduce the diabatized Gaussians on adiabatic surfaces (DGAS) approximation, a variant of the ab initio multiple spawning (AIMS) method that preserves the advantages of both electronic representations while avoiding their respective pitfalls. The DGAS wave function is expanded in a basis of vibronic functions that are continuous in both electronic and nuclear coordinates, but potentially discontinuous in time. Because the time-dependent Schrödinger equation contains only first-order derivatives with respect to time, singularities in the second-derivative nonadiabatic coupling terms (i.e., diagonal Born-Oppenheimer correction; DBOC) at conical intersections are rigorously absent, though singular time-derivative couplings remain. Interpolation of the electronic wave function allows the accurate prediction of population transfer probabilities even in the presence of the remaining singularities. We compare DGAS calculations of the dynamics of photoexcited ethene to AIMS calculations performed in the adiabatic representation, including the DBOC. The 28 fs excited state lifetime observed in DGAS simulations is considerably shorter than the 50 fs lifetime observed in the adiabatic simulations. The slower decay in the adiabatic representation is attributable to the large, repulsive DBOC in the neighborhood of conical intersections. These repulsive DBOC terms are artifacts of the discontinuities in the individual adiabatic vibronic basis functions and therefore cannot reflect the behavior of the exact molecular wave function, which must be continuous.

Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation.

PubMed

Gan, Yanzhen; Yue, Ling; Guo, Xugeng; Zhu, Chaoyuan; Cao, Zexing

2017-05-17

An on-the-fly trajectory surface hopping dynamic simulation has been performed for revealing the multi-state nonadiabatic deactivation mechanism of coumarin. The mechanism involves three adiabatic excited states, S 3 (ππ*L b ), S 2 (nπ*, ππ*L a ) and S 1 (ππ*L a , nπ*), and the ground state S 0 at the four state-averaged complete active space self-consistent field, SA4-CASSCF(12,10)/6-31G* level of theory. Upon photoexcitation to the third excited state S 3 (ππ*L b ) in the Franck-Condon region, 80% sampling trajectories decay to the dark S 2 (nπ*) state within an average of 5 fs via the conical intersection S 3 (ππ*L b )/S 2 (nπ*), while 20% decay to the S 2 (ππ*L a ) state within an average of 11 fs via the conical intersection S 3 (ππ*L b )/S 2 (ππ*L a ). Then, sampling trajectories via S 2 (nπ*)/S 1 (ππ*L a ) continue with ultrafast decay processes to give a final distribution of quantum yields as follows: 42% stay on the dark S 1 (nπ*) state, 43.3% go back to the ground S 0 state, 12% undergo a ring-opening reaction to the Z-form S 0 (Z) state, and 2.7% go to the E-form S 0 (E) state. The lifetimes of the excited states are estimated as follows: the S 3 state is about 12 fs on average, the S 2 state is about 80 fs, and the S 1 state has a fast component of about 160 fs and a slow component of 15 ps. The simulated ultrafast radiationless deactivation pathways of photoexcited coumarin immediately interpret the experimentally observed weak fluorescence emission.

Nonadiabatic Photo-Process Involving the πσ* State in Intramolecular Charge Transfer: a Concerted Spectroscopic and Computational Study 4-(DIMETHYLAMINO)BENZETHYNE and 4-(DIMETHYLAMINO)BENZONITRILE.

NASA Astrophysics Data System (ADS)

Fujiwara, Takashige; Segarra-Martí, Javier; Coto, Pedro B.

2014-06-01

The ubiquitous nature of the low-lying πσ* state in the photo-excited aromatic molecules or biomolecules is widely recognized to play an important role in nonadiabatic photo-process such as photodissociation or intramolecular charge transfer (ICT). For instance, the O--H elimination channel in phenol is attributed to the state-cross of the repulsive πσ* state that exhibits a conical intersection with the lowest bright ππ* state and with the ground state, leading to ultrafast electronic deactivation. A similar decay pathway has been found in the ICT formation of 4-(dialkylamino)benzonitriles in a polar environment, where an initially photoexcited Frank-Condon state bifurcates in the presence of a dark intermediate πσ* state that crosses the fluorescent ππ* state, followed by a conical intersection with the twisted intramolecular charge transfer (TICT) state. We proposed such a two-fold decay mechanism that πσ*-state highly mediates intramolecular charge transfer in 4-(dialkylamino)benzonitriles, which is supported from both our high-level ab initio calculations and ultrafast laser spectroscopies in the previous study. 4-(Dimethylamino)benzethyne (DMABE) is isoelectronic with 4-(dimethylamino)benzonitrile (DMABN), and the electronic structures and electronic spectra of the two molecules bear very close resemblance. However, DMABN does show the ICT formation in a polar environment, whereas DMABE does not. To probe the photophysical differences among the low-lying excited-state configurations, we performed concerted time-resolved laser spectroscopies and high level ab initio multireference perturbation theory quantum-chemical (CASPT2//CASSCF) computations on the two molecules. In this paper we demonstrate the importance of the bound excited-state of a πσ* configuration that induce highly πσ*-state mediated intramolecular charge transfer in 4-(dialkylamino)benzonitriles.

a Zero-Order Picture of the Infrared Spectrum for the Methoxy Radical: Assignment of States

NASA Astrophysics Data System (ADS)

Johnson, Britta; Sibert, Edwin

2016-06-01

The ground tilde{X}^2E vibrations of the methoxy radical have intrigued both experimentalists and theorists alike due to the presence of a conical intersection at the C3v molecular geometry. This conical intersection causes methoxy's vibrational spectrum to be strongly influenced by Jahn-Teller vibronic coupling which leads to large amplitude vibrations and extensive mixing of the two lowest electronic states. This coupling combined with spin-orbit and Fermi couplings greatly complicates the assignments of states. Using the potential force field and calculated spectra of Nagesh and Sibert1,2, we assign quantum numbers to the infrared spectrum. When the zero-order states are the diabatic normal mode states, there is sufficient mode mixing that the normal mode quantum numbers are poor labels for the final states. We define a series of zero-order Hamiltonians which include additional coupling elements beyond the normal mode picture but still allow for the assignment of Jahn-Teller quantum numbers. In methoxy, the two lowest frequency e} modes, the bend (q_5) and the rock (q_6), are the modes with the strongest Jahn-Teller coupling. In general, a zero-order Hamiltonian which includes first-order Jahn-Teller coupling in q_6 is sufficient for most states of interest. Working in a representation which includes first-order Jahn-Teller coupling in q_6, we identify states in which additional coupling elements must be included; these couplings include first-order Jahn-Teller coupling in q_5, higher order Jahn-Teller coupling in q_5 and q_6, and, in the dueterated case, Jahn-Teller coupling which is modulated by the corresponding a modes. [^1] Nagesh, J.; Sibert, E. L. J. Phys. Chem. A 2012, 116, 3846-3855. Lee, Y.F.; Chou, W.T.; Johnson, B.A.; Tabor, D.P. ; Sibert, E.L.; Lee, Y.P. J. Mol. Spectrosc. 2015, 310, 57-67. Barckholtz, T. A.; Miller, T. A. Int. Revs. in Phys. Chem. 1998, 17, 435-524.

Finite temperature corrections to tachyon mass in intersecting D-branes

NASA Astrophysics Data System (ADS)

Sethi, Varun; Chowdhury, Sudipto Paul; Sarkar, Swarnendu

2017-04-01

We continue with the analysis of finite temperature corrections to the Tachyon mass in intersecting branes which was initiated in [1]. In this paper we extend the computation to the case of intersecting D3 branes by considering a setup of two intersecting branes in flat-space background. A holographic model dual to BCS superconductor consisting of intersecting D8 branes in D4 brane background was proposed in [2]. The background considered here is a simplified configuration of this dual model. We compute the one-loop Tachyon amplitude in the Yang-Mills approximation and show that the result is finite. Analyzing the amplitudes further we numerically compute the transition temperature at which the Tachyon becomes massless. The analytic expressions for the one-loop amplitudes obtained here reduce to those for intersecting D1 branes obtained in [1] as well as those for intersecting D2 branes.

The Intersectional Workings of Whiteness: A Representative Anecdote

ERIC Educational Resources Information Center

Zingsheim, Jason; Goltz, Dustin Bradley

2011-01-01

In this article, the authors engage critical performance pedagogy scholarship on whiteness to both question and extend two persistent trends in the literature. Although intersectionality is commonly referenced in the literature, the larger impulse underscoring Crenshaw's (1991) concept is often footnoted, tangentially marked, or given mere surface…

The physics of badminton

NASA Astrophysics Data System (ADS)

Cohen, Caroline; Darbois Texier, Baptiste; Quéré, David; Clanet, Christophe

2015-06-01

The conical shape of a shuttlecock allows it to flip on impact. As a light and extended particle, it flies with a pure drag trajectory. We first study the flip phenomenon and the dynamics of the flight and then discuss the implications on the game. Lastly, a possible classification of different shots is proposed.

High-Speed Unsteady Flows around Concave Axisymmetric Bodies: Flow Instabilities and their Suppression

NASA Astrophysics Data System (ADS)

Panaras, A.; Drikakis, D.

2009-01-01

The axisymmetric concave body, i.e. a body in which the normals to its surface intersect, is a typical configuration about which shock/shock interactions appear. Various shapes of axisymmetric concave bodies are used in a variety of applications in aeronautics. For exampe: axisymmetric jet inlets with conical centerbody, ballistic missiles drag reduction by spike, plasma or hot gas injection, parachutes for pilot-ejection capsules. However, it is well known that two distinct modes of instability appear around a concave body in the high-speed flow regime, for a certain range of geometric parameters. These instabilities can cause undesirable effects such as severe vibration of the structure, heating and pressure loads. According to the experimental evidence, the unsteady flow is characterized by periodic radial inflation and collapse of the conical separation bubble formed around the forebody (pulsation). Various explanations have been given for the driving mechanism of the instabilities. They are based on interpretation of experimental results or on numerical simulation of the related flows. A merging of the leading explanations is done, and basic rules for the passive suppression of the instabilities are applied, in order to enforce the proposed driving mechanism of the instabilities. Most of the analysis is based on numerical simulations.

An extended car-following model at un-signalized intersections under V2V communication environment

PubMed Central

Wang, Tao; Li, Peng

2018-01-01

An extended car-following model is proposed in this paper to analyze the impacts of V2V (vehicle to vehicle) communication on the micro driving behavior at the un-signalized intersection. A four-leg un-signalized intersection with twelve streams (left-turn, through movement, and right turn from each leg) is used. The effect of the guidance strategy on the reduction of the rate of stops and total delay is explored by comparing the proposed model and the traditional FVD car-following model. The numerical results illustrate that potential conflicts between vehicles can be predicted and some stops can be avoided by decelerating in advance. The driving comfort and traffic efficiency can be improved accordingly. More benefits could be obtained under the long communication range, low to medium traffic density, and simple traffic pattern conditions. PMID:29425243

46 CFR 69.109 - Under-deck tonnage.

Code of Federal Regulations, 2010 CFR

2010-10-01

... intersects the line of the inboard faces of the ordinary side frames to the point aft where the line of the tonnage deck intersects the inboard face of the transom frames or cant frames. (See § 69.123, figure 3.) (2) For a vessel having a headblock or square end with framing which extends from the tonnage deck to...

Conical-Domain Model for Estimating GPS Ionospheric Delays

NASA Technical Reports Server (NTRS)

Sparks, Lawrence; Komjathy, Attila; Mannucci, Anthony

2009-01-01

The conical-domain model is a computational model, now undergoing development, for estimating ionospheric delays of Global Positioning System (GPS) signals. Relative to the standard ionospheric delay model described below, the conical-domain model offers improved accuracy. In the absence of selective availability, the ionosphere is the largest source of error for single-frequency users of GPS. Because ionospheric signal delays contribute to errors in GPS position and time measurements, satellite-based augmentation systems (SBASs) have been designed to estimate these delays and broadcast corrections. Several national and international SBASs are currently in various stages of development to enhance the integrity and accuracy of GPS measurements for airline navigation. In the Wide Area Augmentation System (WAAS) of the United States, slant ionospheric delay errors and confidence bounds are derived from estimates of vertical ionospheric delay modeled on a grid at regularly spaced intervals of latitude and longitude. The estimate of vertical delay at each ionospheric grid point (IGP) is calculated from a planar fit of neighboring slant delay measurements, projected to vertical using a standard, thin-shell model of the ionosphere. Interpolation on the WAAS grid enables estimation of the vertical delay at the ionospheric pierce point (IPP) corresponding to any arbitrary measurement of a user. (The IPP of a given user s measurement is the point where the GPS signal ray path intersects a reference ionospheric height.) The product of the interpolated value and the user s thin-shell obliquity factor provides an estimate of the user s ionospheric slant delay. Two types of error that restrict the accuracy of the thin-shell model are absent in the conical domain model: (1) error due to the implicit assumption that the electron density is independent of the azimuthal angle at the IPP and (2) error arising from the slant-to-vertical conversion. At low latitudes or at mid-latitudes under disturbed conditions, the accuracy of SBAS systems based upon the thin-shell model suffers due to the presence of complex ionospheric structure, high delay values, and large electron density gradients. Interpolation on the vertical delay grid serves as an additional source of delay error. The conical-domain model permits direct computation of the user s slant delay estimate without the intervening use of a vertical delay grid. The key is to restrict each fit of GPS measurements to a spatial domain encompassing signals from only one satellite. The conical domain model is so named because each fit involves a group of GPS receivers that all receive signals from the same GPS satellite (see figure); the receiver and satellite positions define a cone, the satellite position being the vertex. A user within a given cone evaluates the delay to the satellite directly, using (1) the IPP coordinates of the line of sight to the satellite and (2) broadcast fit parameters associated with the cone. The conical-domain model partly resembles the thin-shell model in that both models reduce an inherently four-dimensional problem to two dimensions. However, unlike the thin-shell model, the conical domain model does not involve any potentially erroneous simplifying assumptions about the structure of the ionosphere. In the conical domain model, the initially four-dimensional problem becomes truly two-dimensional in the sense that once a satellite location has been specified, any signal path emanating from a satellite can be identified by only two coordinates; for example, the IPP coordinates. As a consequence, a user s slant-delay estimate converges to the correct value in the limit that the receivers converge to the user s location (or, equivalently, in the limit that the measurement IPPs converge to the user s IPP).

Fully adaptive propagation of the quantum-classical Liouville equation

NASA Astrophysics Data System (ADS)

Horenko, Illia; Weiser, Martin; Schmidt, Burkhard; Schütte, Christof

2004-05-01

In mixed quantum-classical molecular dynamics few but important degrees of freedom of a dynamical system are modeled quantum-mechanically while the remaining ones are treated within the classical approximation. Rothe methods established in the theory of partial differential equations are used to control both temporal and spatial discretization errors on grounds of a global tolerance criterion. The TRAIL (trapezoidal rule for adaptive integration of Liouville dynamics) scheme [I. Horenko and M. Weiser, J. Comput. Chem. 24, 1921 (2003)] has been extended to account for nonadiabatic effects in molecular dynamics described by the quantum-classical Liouville equation. In the context of particle methods, the quality of the spatial approximation of the phase-space distributions is maximized while the numerical condition of the least-squares problem for the parameters of particles is minimized. The resulting dynamical scheme is based on a simultaneous propagation of moving particles (Gaussian and Dirac deltalike trajectories) in phase space employing a fully adaptive strategy to upgrade Dirac to Gaussian particles and, vice versa, downgrading Gaussians to Dirac-type trajectories. This allows for the combination of Monte-Carlo-based strategies for the sampling of densities and coherences in multidimensional problems with deterministic treatment of nonadiabatic effects. Numerical examples demonstrate the application of the method to spin-boson systems in different dimensionality. Nonadiabatic effects occurring at conical intersections are treated in the diabatic representation. By decreasing the global tolerance, the numerical solution obtained from the TRAIL scheme are shown to converge towards exact results.

Fully adaptive propagation of the quantum-classical Liouville equation.

PubMed

Horenko, Illia; Weiser, Martin; Schmidt, Burkhard; Schütte, Christof

2004-05-15

In mixed quantum-classical molecular dynamics few but important degrees of freedom of a dynamical system are modeled quantum-mechanically while the remaining ones are treated within the classical approximation. Rothe methods established in the theory of partial differential equations are used to control both temporal and spatial discretization errors on grounds of a global tolerance criterion. The TRAIL (trapezoidal rule for adaptive integration of Liouville dynamics) scheme [I. Horenko and M. Weiser, J. Comput. Chem. 24, 1921 (2003)] has been extended to account for nonadiabatic effects in molecular dynamics described by the quantum-classical Liouville equation. In the context of particle methods, the quality of the spatial approximation of the phase-space distributions is maximized while the numerical condition of the least-squares problem for the parameters of particles is minimized. The resulting dynamical scheme is based on a simultaneous propagation of moving particles (Gaussian and Dirac deltalike trajectories) in phase space employing a fully adaptive strategy to upgrade Dirac to Gaussian particles and, vice versa, downgrading Gaussians to Dirac-type trajectories. This allows for the combination of Monte-Carlo-based strategies for the sampling of densities and coherences in multidimensional problems with deterministic treatment of nonadiabatic effects. Numerical examples demonstrate the application of the method to spin-boson systems in different dimensionality. Nonadiabatic effects occurring at conical intersections are treated in the diabatic representation. By decreasing the global tolerance, the numerical solution obtained from the TRAIL scheme are shown to converge towards exact results.

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

De Marco, Luigi; Department of Chemistry, James Frank Institute, and The Institute for Biophysical Dynamics, The University of Chicago, 929 E 57th Street, Chicago, Illinois 60637; Fournier, Joseph A.

Water’s extended hydrogen-bond network results in rich and complex dynamics on the sub-picosecond time scale. In this paper, we present a comprehensive analysis of the two-dimensional infrared (2D IR) spectrum of O–H stretching vibrations in liquid H{sub 2}O and their interactions with bending and intermolecular vibrations. By exploring the dependence of the spectrum on waiting time, temperature, and laser polarization, we refine our molecular picture of water’s complex ultrafast dynamics. The spectral evolution following excitation of the O–H stretching resonance reveals vibrational dynamics on the 50–300 fs time scale that are dominated by intermolecular delocalization. These O–H stretch excitons aremore » a result of the anharmonicity of the nuclear potential energy surface that arises from the hydrogen-bonding interaction. The extent of O–H stretching excitons is characterized through 2D depolarization measurements that show spectrally dependent delocalization in agreement with theoretical predictions. Furthermore, we show that these dynamics are insensitive to temperature, indicating that the exciton dynamics alone set the important time scales in the system. Finally, we study the evolution of the O–H stretching mode, which shows highly non-adiabatic dynamics suggestive of vibrational conical intersections. We argue that the so-called heating, commonly observed within ∼1 ps in nonlinear IR spectroscopy of water, is a nonequilibrium state better described by a kinetic temperature rather than a Boltzmann distribution. Our conclusions imply that the collective nature of water vibrations should be considered in describing aqueous solvation.« less

Optical device with conical input and output prism faces

DOEpatents

Brunsden, Barry S.

1981-01-01

A device for radially translating radiation in which a right circular cylinder is provided at each end thereof with conical prism faces. The faces are oppositely extending and the device may be severed in the middle and separated to allow access to the central part of the beam. Radiation entering the input end of the device is radially translated such that radiation entering the input end at the perimeter is concentrated toward the output central axis and radiation at the input central axis is dispersed toward the output perimeter. Devices are disclosed for compressing beam energy to enhance drilling techniques, for beam manipulation of optical spatial frequencies in the Fourier plane and for simplification of dark field and color contrast microscopy. Both refracting and reflecting devices are disclosed.

A surface hopping algorithm for nonadiabatic minimum energy path calculations.

PubMed

Schapiro, Igor; Roca-Sanjuán, Daniel; Lindh, Roland; Olivucci, Massimo

2015-02-15

The article introduces a robust algorithm for the computation of minimum energy paths transiting along regions of near-to or degeneracy of adiabatic states. The method facilitates studies of excited state reactivity involving weakly avoided crossings and conical intersections. Based on the analysis of the change in the multiconfigurational wave function the algorithm takes the decision whether the optimization should continue following the same electronic state or switch to a different state. This algorithm helps to overcome convergence difficulties near degeneracies. The implementation in the MOLCAS quantum chemistry package is discussed. To demonstrate the utility of the proposed procedure four examples of application are provided: thymine, asulam, 1,2-dioxetane, and a three-double-bond model of the 11-cis-retinal protonated Schiff base. © 2015 Wiley Periodicals, Inc.

Perpendicular State of an Electronically Excited Stilbene: Observation by Femtosecond-Stimulated Raman Spectroscopy.

PubMed

Quick, Martin; Dobryakov, Alexander L; Ioffe, Ilya N; Granovsky, Alex A; Kovalenko, Sergey A; Ernsting, Nikolaus P

2016-10-20

In the photoisomerization path of stilbene, a perpendicular state P on the S 1 potential energy surface is expected just before internal conversion through a conical intersection S 1 /S 0 . For decades the observation of P was thwarted by a short lifetime τ P in combination with slow population flow over a barrier. But these limitations can be overcome by ethylenic substitution. Following optical excitation of trans-1,1'-dicyanostilbene, P is populated significantly (τ P = 27 ps in n-hexane) and monitored by an exited-state absorption band at 370 nm. Here we report stimulated Raman lines of P. The strongest, at 1558 cm -1 , is attributed to stretching vibrations of the phenyl rings. Transient electronic states, resonance conditions, and corresponding Raman signals are discussed.

PREFACE: XXIst International Symposium on the Jahn-Teller Effect 2012

NASA Astrophysics Data System (ADS)

Koizumi, Hiroyasu

2013-04-01

(The PDF contains the full conference program, the list of sponsors and the conference poster.) The 21st International Symposium on the Jahn-Teller effect was held at the University of Tsukuba, Japan, from 26-31 August 2012. People from 23 different countries participated and the number of registered participants was 118. In this symposium, the phrase 'Jahn-Teller effect' was taken to have a rather broad meaning. We discussed the Jahn-Teller and pseudo Jahn-Teller distortions. We also discussed general vibronic problems, and the problems associated with the conical intersections of the potential energy surfaces. As is indicated in the subtitle of the present symposium, 'Physics and Chemistry of Symmetry Breaking', a number of different topics concerning symmetry breaking were also extensively discussed. In particular, we had many discussions on magnetism, ferroelectricity, and superconductivity. A subtle but important problem that was dealt with was the appearance of multi-valuedness in the use of multi-component wave functions. In the Jahn-Teller problems, we almost always use the multi-component wave functions, thus, the knowledge of the proper handling of multi-valuedness is very important. Digital computers are not good at dealing with multi-valuedness, but we need to somehow handle it in our calculations. A very well known example of successful handling is found in the problem of the molecular system with the conical intersection: we cannot obtain the solution that satisfies the single-valuedness of wave functions (SVWF) just using the potential energy surface generated by a package program, and solving the Schrödinger equation with the quantum Hamiltonian constructed from the classical counterpart by replacing the classical variables with the corresponding operators; however, if a gauge potential is included and the double-valuedness of the electronic wave functions around the conical intersections is taken into account, the solution that satisfies the SVWF is obtained. A related problem also arises when dealing with the so-called adiabatic-diabatic transformation (ADT) that removes coupling terms between different Born-Oppenheimer electronic states. It is known that an exact ADT does not exist in general, however, digital computers do this impossible task erroneously if we just plug in numbers. The results obtained may be good in practice; however, we need to be aware that such calculations may miss some important details. I asked Professor Mead to write a note on this matter since there is still confusion in the treatment of the ADT. The proper handling on the ADT may be a topic in the next Jahn-Teller symposium. Although more than a quarter of a century has passed since its discovery, the mechanism of cuprate superconductivity is still actively discussed. In the cuprate, the multi-valuedness problem arises when the conduction electrons create spin-vortices and the twisting of the spin basis occurs. Since a number of experiments and theories indicate the presence of spin-vortices in the cuprate, a proper handling of the multi-valuedness arising from the spin-degree-of-freedom will be important. It has been argued that such multi-valuedness induces a vector potential that generates the persistent current. As the papers in this proceedings indicate, the Jahn-Teller effects are ubiquitous in physics and chemistry. The ideas and methodologies developed in this community have very wide applicability. I believe that this community will continue to contribute to the advancement of science in a fundamental way. Hiroyasu Koizumi Tsukuba, February 2013 Conference photograph

Combustor with fuel preparation chambers

NASA Technical Reports Server (NTRS)

Zelina, Joseph (Inventor); Myers, Geoffrey D. (Inventor); Srinivasan, Ram (Inventor); Reynolds, Robert S. (Inventor)

2001-01-01

An annular combustor having fuel preparation chambers mounted in the dome of the combustor. The fuel preparation chamber comprises an annular wall extending axially from an inlet to an exit that defines a mixing chamber. Mounted to the inlet are an air swirler and a fuel atomizer. The air swirler provides swirled air to the mixing chamber while the atomizer provides a fuel spray. On the downstream side of the exit, the fuel preparation chamber has an inwardly extending conical wall that compresses the swirling mixture of fuel and air exiting the mixing chamber.

78 FR 29615 - Establishment of Area Navigation (RNAV) Routes; Washington, DC

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-21

...). Q-72 extends between the HACKS, WV, intersection and the RAMAY, VA, WP. It provides an alternate route for jet route J-149 via a direct routing to the HACKS intersection, thus reducing miles flown for...]12'20'' W.) Q72 HACKS, WV to RAMAY, VA [New] HACKS, WV FIX (Lat. 39[deg]07'46'' N., long. 081[deg]05...

White Sands Space Harbor Area 1, Runway 17/35, Extending 35,000 ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

White Sands Space Harbor Area 1, Runway 17/35, Extending 35,000 feet north from Range Road 10, beginning approximately 4.2 miles northeast of intersection with Range Road 7, White Sands, Dona Ana County, NM

One Approach to the Synthesis, Design and Manufacture of Hyperboloid Gear Sets with Face Mating Gears. Part 2: Review of Practical Realization

NASA Astrophysics Data System (ADS)

Abadjiev, Valentin; Abadjieva, Emilia

2016-09-01

Hyperboloid gear drives with face mating gears are used to transform rotations between shafts with non-parallel and non-intersecting axes. A special case of these transmissions are Spiroid1 and Helicon gear drives. The classical gear drives of this type are Archimedean ones. The objective of this study are hyperboloid gear drives with face meshing, when the pinion has threads of conic convolute, Archimedean and involute types, or the pinion has threads of cylindrical convolute, Archimedean and involute types. For simplicity, all three type transmissions with face mating gears and a conic pinion are titled Spiroid and all three type trans- missions with face mating gears and a cylindrical pinion are titled Helicon. Principles of the mathematical modelling of tooth contact synthesis are discussed in Part 1: Basic theoretical and CAD experience of this study. The second part of this article is a brief overview of the innovations and inventions created in this field at the Institute of Mechanics - Bulgarian Academy of Sciences in the last three decades. This study is also dedicated on elaboration of the specialized face gear sets for implementation into bio-robot hand. It is based on the application of 3D software technology, using 3D print for the realization of the physical models of the gear drives.

Dynamics at Conical Intersections

NASA Astrophysics Data System (ADS)

Schuurman, Michael S.; Stolow, Albert

2018-04-01

The nonadiabatic coupling of electronic and vibrational degrees of freedom is the defining feature of electronically excited states of polyatomic molecules. Once considered a theoretical curiosity, conical intersections (CIs) are now generally accepted as being the dominant source of coupled charge and vibrational energy flow in molecular excited states. Passage through CIs leads to the conversion of electronic to vibrational energy, which drives the ensuing photochemistry, isomerization being a canonical example. It has often been remarked that the CI may be thought of as a transition state in the excited state. As such, we expect that both the direction and the velocity of approach to the CI will matter. We explore this suggestion by looking for dynamical aspects of passage through CIs and for analogies with well-known concepts from ground-state reaction dynamics. Great progress has been made in the development of both experimental techniques and ab initio dynamics simulations, to a degree that direct comparisons may now be made. Here we compare time-resolved photoelectron spectroscopy results with on-the-fly ab initio multiple spawning calculations of the experimental observables, thereby validating each. We adopt a phenomenological approach and specifically concentrate on the excited-state dynamics of the C=C bond in unsaturated hydrocarbons. In particular, we make use of selective chemical substitution (such as replacing an H atom by a methyl group) so as to alter the inertia of certain vibrations relative to others, thus systematically varying (mass-weighted) directions and velocities of approach to a CI. Chemical substituents, however, may affect both the nuclear and electronic components of the total wave function. The former, which we call an inertial effect, influences the direction and velocity of approach. The latter, which we call a potential effect, modifies the electronic structure and therefore the energetic location and topography of the potential energy surfaces involved. Using a series of examples, we discuss both types of effects. We argue that there is a need for dynamical pictures and simple models of nonadiabatic dynamics at CIs and hope that the phenomenology presented here will help inspire such developments.

Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection

NASA Astrophysics Data System (ADS)

Mendive-Tapia, David; Vacher, Morgane; Bearpark, Michael J.; Robb, Michael A.

2013-07-01

Coupled electron-nuclear dynamics, implemented using the Ehrenfest method, has been used to study charge migration with fixed nuclei, together with charge transfer when nuclei are allowed to move. Simulations were initiated at reference geometries of neutral benzene and 2-phenylethylamine (PEA), and at geometries close to potential energy surface crossings in the cations. Cationic eigenstates, and the so-called sudden approximation, involving removal of an electron from a correlated ground-state wavefunction for the neutral species, were used as initial conditions. Charge migration without coupled nuclear motion could be observed if the Ehrenfest simulation, using the sudden approximation, was started near a conical intersection where the states were both strongly coupled and quasi-degenerate. Further, the main features associated with charge migration were still recognizable when the nuclear motion was allowed to couple. In the benzene radical cation, starting from the reference neutral geometry with the sudden approximation, one could observe sub-femtosecond charge migration with a small amplitude, which results from weak interaction with higher electronic states. However, we were able to engineer large amplitude charge migration, with a period between 10 and 100 fs, corresponding to oscillation of the electronic structure between the quinoid and anti-quinoid cationic electronic configurations, by distorting the geometry along the derivative coupling vector from the D6h Jahn-Teller crossing to lower symmetry where the states are not degenerate. When the nuclear motion becomes coupled, the period changes only slightly. In PEA, in an Ehrenfest trajectory starting from the D2 eigenstate and reference geometry, a partial charge transfer occurs after about 12 fs near the first crossing between D1, D2 (N+-Phenyl, N-Phenyl+). If the Ehrenfest propagation is started near this point, using the sudden approximation without coupled nuclear motion, one observes an oscillation of the spin density - charge migration - between the N atom and the phenyl ring with a period of 4 fs. When the nuclear motion becomes coupled, this oscillation persists in a damped form, followed by an effective charge transfer after 30 fs.

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

Yuan, Bing; Bernstein, Elliot R., E-mail: erb@Colostate.edu

Unimolecular decomposition of nitrogen-rich energetic salt molecules bis(ammonium)5,5′-bistetrazolate (NH{sub 4}){sub 2}BT and bis(triaminoguanidinium) 5,5′-azotetrazolate TAGzT, has been explored via 283 nm laser excitation. The N{sub 2} molecule, with a cold rotational temperature (<30 K), is observed as an initial decomposition product, subsequent to UV excitation. Initial decomposition mechanisms for the two electronically excited salt molecules are explored at the complete active space self-consistent field (CASSCF) level. Potential energy surface calculations at the CASSCF(12,8)/6-31G(d) ((NH{sub 4}){sub 2}BT) and ONIOM (CASSCF/6-31G(d):UFF) (TAGzT) levels illustrate that conical intersections play an essential role in the decomposition mechanism as they provide non-adiabatic, ultrafast radiationless internalmore » conversion between upper and lower electronic states. The tetrazole ring opens on the S{sub 1} excited state surface and, through conical intersections (S{sub 1}/S{sub 0}){sub CI}, N{sub 2} product is formed on the ground state potential energy surface without rotational excitation. The tetrazole rings open at the N2—N3 ring bond with the lowest energy barrier: the C—N ring bond opening has a higher energy barrier than that for any of the N—N ring bonds: this is consistent with findings for other nitrogen-rich neutral organic energetic materials. TAGzT can produce N{sub 2} either by the opening of tetrazole ring or from the N=N group linking its two tetrazole rings. Nonetheless, opening of a tetrazole ring has a much lower energy barrier. Vibrational temperatures of N{sub 2} products are hot based on theoretical predictions. Energy barriers for opening of the tetrazole ring for all the nitrogen-rich energetic materials studied thus far, including both neutral organic molecules and salts, are in the range from 0.31 to 2.71 eV. Energy of the final molecular structure of these systems with dissociated N{sub 2} product is in the range from −1.86 to 3.11 eV. The main difference between energetic salts and neutral nitrogen-rich energetic material is that energetic salts usually have lower excitation energy.« less

Avoided crossings, conical intersections, and low-lying excited states with a single reference method: the restricted active space spin-flip configuration interaction approach.

PubMed

Casanova, David

2012-08-28

The restricted active space spin-flip CI (RASCI-SF) performance is tested in the electronic structure computation of the ground and the lowest electronically excited states in the presence of near-degeneracies. The feasibility of the method is demonstrated by analyzing the avoided crossing between the ionic and neutral singlet states of LiF along the molecular dissociation. The two potential energy surfaces (PESs) are explored by means of the energies of computed adiabatic and approximated diabatic states, dipole moments, and natural orbital electronic occupancies of both states. The RASCI-SF methodology is also used to study the ground and first excited singlet surface crossing involved in the double bond isomerization of ethylene, as a model case. The two-dimensional PESs of the ground (S(0)) and excited (S(1)) states are calculated for the complete configuration space of torsion and pyramidalization molecular distortions. The parameters that define the state energetics in the vicinity of the S(0)/S(1) conical intersection region are compared to complete active space self-consistent field (CASSCF) results. These examples show that it is possible to describe strongly correlated electronic states using a single reference methodology without the need to expand the wavefunction to high levels of collective excitations. Finally, RASCI is also examined in the electronic structure characterization of the ground and 2(1)A(g)(-), 1(1)B(u)(+), 1(1)B(u)(-), and 1(3)B(u)(-) states of all-trans polyenes with two to seven double bonds and beyond. Transition energies are compared to configuration interaction singles, time-dependent density functional theory (TDDFT), CASSCF, and its second-order perturbation correction calculations, and to experimental data. The capability of RASCI-SF to describe the nature and properties of each electronic state is discussed in detail. This example is also used to expose the properties of different truncations of the RASCI wavefunction and to show the possibility to use an excitation operator with any number of α-to-β electronic promotions.

Low-lying excited states by constrained DFT

NASA Astrophysics Data System (ADS)

Ramos, Pablo; Pavanello, Michele

2018-04-01

Exploiting the machinery of Constrained Density Functional Theory (CDFT), we propose a variational method for calculating low-lying excited states of molecular systems. We dub this method eXcited CDFT (XCDFT). Excited states are obtained by self-consistently constraining a user-defined population of electrons, Nc, in the virtual space of a reference set of occupied orbitals. By imposing this population to be Nc = 1.0, we computed the first excited state of 15 molecules from a test set. Our results show that XCDFT achieves an accuracy in the predicted excitation energy only slightly worse than linear-response time-dependent DFT (TDDFT), but without incurring into problems of variational collapse typical of the more commonly adopted ΔSCF method. In addition, we selected a few challenging processes to test the limits of applicability of XCDFT. We find that in contrast to TDDFT, XCDFT is capable of reproducing energy surfaces featuring conical intersections (azobenzene and H3) with correct topology and correct overall energetics also away from the intersection. Venturing to condensed-phase systems, XCDFT reproduces the TDDFT solvatochromic shift of benzaldehyde when it is embedded by a cluster of water molecules. Thus, we find XCDFT to be a competitive method among single-reference methods for computations of excited states in terms of time to solution, rate of convergence, and accuracy of the result.

New insights into photodissociation dynamics of cyclobutanone from the AIMS dynamic simulation

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

Liu, Lihong; Fang, Wei-Hai, E-mail: fangwh@bnu.edu.cn

2016-04-14

In this work, the combined electronic structure calculations and non-adiabatic dynamics simulations were performed for understanding mechanistic photodissociation of cyclobutanone at ∼248 nm. Besides the stationary and intersection structures reported before, two new conical intersections between the ground (S{sub 0}) and the first excited singlet (S{sub 1}) states were determined in the present study, which were confirmed to be the new S{sub 1} → S{sub 0} funnels by the ab initio multiple spawning dynamic simulation, giving rise to products in the S{sub 0} state selectively. The time evolution of the S{sub 1} electronic population was fitted with the pure exponentialmore » formulae, from which the S{sub 1} lifetime was estimated to be 484.0 fs. The time constant for the S{sub 1} α-cleavage is calculated to be 176.6 fs, which is based on the present dynamics simulation. As a result of the ultrafast S{sub 1} processes, the statistical distribution of the excess energies is prevented in the S{sub 1} state. The S{sub 1} dynamic effect (the nonergodic behavior) was predicted to be an important factor that is responsible for the wavelength dependence of the branching ratio of photodissociation products, which will be discussed in detail.« less

A New Wideband, Fully Steerable, Decametric Array at Clark Lake

NASA Technical Reports Server (NTRS)

Erickson, W. C.; Fisher, J. R.

1974-01-01

A fully steerable, decametric array for radio astronomy is under construction at the Clark Lake Radio Observatory near Borrego Springs, California. This array will be a T of 720 conical spiral antennas (teepee-shaped antennas, hence the array is called the TPT), 3.0 km by 1.8 km capable of operating between 15 and 125 MHz. Both its operating frequency and beam position will be adjustable in less than one millisecond, and the TPT will provide a 49-element picture around the central beam position for extended source observations. Considerable experience was gained in the operation of completed portions of the array, and successful operation of the final array is assured. The results are described of the tests which were conducted with the conical spirals, and the planned electronics and data processing systems are described.

Entrance on the front of the building with canopy extending ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

Entrance on the front of the building with canopy extending toward the right - Fitzsimons General Hospital, Bachelor Officers' Quarters/Officers' Club, West Harlowe Avenue, South side, 200 feet West of intersection of West Harlow Avenue & South First Street, Aurora, Adams County, CO

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

Krasnenko, V.; Boltrushko, V.; Hizhnyakov, V.

Chemically bound states of benzene molecules with graphene are studied both analytically and numerically. The states are formed by switching off intrabonds of π-electrons in C{sub 6} rings to interbonds. A number of different undistorted and distorted structures are established both with aligned and with transversal mutual orientation of benzene and graphene. The vibronic interactions causing distortions of bound states are found, by using a combination of analytical and numerical considerations. This allows one to determine all electronic transitions of π-electrons without explicit numerical calculations of excited states, to find the conical intersections of potentials, and to show that themore » mechanism of distortions is the pseudo-Jahn-Teller effect. It is found that the aligned distorted benzene molecule placed between two graphene sheets makes a chemical bond with both of them, which may be used for fastening of graphene sheets together.« less

Finding Equations of Tangents to Conics

ERIC Educational Resources Information Center

Baloglou, George; Helfgott, Michel

2004-01-01

A calculus-free approach is offered for determining the equation of lines tangent to conics. Four types of problems are discussed: line tangent to a conic at a given point, line tangent to a conic passing through a given point outside the conic, line of a given slope tangent to a conic, and line tangent to two conics simultaneously; in each case,…

From "Buzzword" to Best Practice: Applying Intersectionality to Children Exposed to Intimate Partner Violence.

PubMed

Etherington, Nicole; Baker, Linda

2016-03-07

Empirical studies on the impact of intimate partner violence (IPV) on children have burgeoned over the last three decades. Notably absent from existing approaches to studying children exposed to IPV, however, is attention to how various positionalities intersect to impact the experiences of children and their families. In fact, while the importance of an intersectional framework for understanding IPV has been discussed for over two decades, little or no attention has been given to issues of children's exposure to IPV. In this article, we examine the current state of the literature on children exposed to IPV through an exploratory meta-analysis, finding limited application of intersectionality and a focus on discrete categories of difference. We then demonstrate why and how an intersectional framework should be applied to children exposed to IPV, with specific strategies for research and policy. We suggest a child-centered approach that recognizes diversity among children exposed to IPV, extending the challenge to traditional "one-size-fits-all" models to include an intersectionality-informed stance. © The Author(s) 2016.

The influence of the Hall term on the development of magnetized laser-produced plasma jets

NASA Astrophysics Data System (ADS)

Hamlin, N. D.; Seyler, C. E.; Khiar, B.

2018-04-01

We present 2D axisymmetric simulation results describing the influence of the Hall term on laser-produced plasma jets and their interaction with an applied magnetic field parallel to the laser axis. Bending of the poloidal B-field lines produces an MHD shock structure surrounding a conical cavity, and a jet is produced from the convergence of the shock envelope. Both the jet and the conical cavity underneath it are bound by fast MHD shocks. We compare the MHD results generated using the extended-MHD code Physics as an Extended-MHD Relaxation System with an Efficient Upwind Scheme (PERSEUS) with MHD results generated using GORGON and find reasonable agreement. We then present extended-MHD results generated using PERSEUS, which show that the Hall term has several effects on the plasma jet evolution. A hot low-density current-carrying layer of plasma develops just outside the plume, which results in a helical rather than a purely poloidal B-field, and reduces magnetic stresses, resulting in delayed flow convergence and jet formation. The flow is partially frozen into the helical field, resulting in azimuthal rotation of the jet. The Hall term also produces field-aligned current in strongly magnetized regions. In particular, we find the influence of Hall physics on this problem to be scale-dependent. This points to the importance of mitigating the Hall effect in a laboratory setup, by increasing the jet density and system dimensions, in order to avoid inaccurate extrapolation to astrophysical scales.

Assembly of the most topologically regular two-dimensional micro and nanocrystals with spherical, conical, and tubular shapes

NASA Astrophysics Data System (ADS)

Roshal, D. S.; Konevtsova, O. V.; Myasnikova, A. E.; Rochal, S. B.

2016-11-01

We consider how to control the extension of curvature-induced defects in the hexagonal order covering different curved surfaces. In these frames we propose a physical mechanism for improving structures of two-dimensional spherical colloidal crystals (SCCs). For any SCC comprising of about 300 or less particles the mechanism transforms all extended topological defects (ETDs) in the hexagonal order into the point disclinations. Perfecting the structure is carried out by successive cycles of the particle implantation and subsequent relaxation of the crystal. The mechanism is potentially suitable for obtaining colloidosomes with better selective permeability. Our approach enables modeling the most topologically regular tubular and conical two-dimensional nanocrystals including various possible polymorphic forms of the HIV viral capsid. Different HIV-like shells with an arbitrary number of structural units (SUs) and desired geometrical parameters are easily formed. Faceting of the obtained structures is performed by minimizing the suggested elastic energy.

A Walking Method for Non-Decomposition Intersection and Union of Arbitrary Polygons and Polyhedrons

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

Graham, M.; Yao, J.

We present a method for computing the intersection and union of non- convex polyhedrons without decomposition in O(n log n) time, where n is the total number of faces of both polyhedrons. We include an accompanying Python package which addresses many of the practical issues associated with implementation and serves as a proof of concept. The key to the method is that by considering the edges of the original ob- jects and the intersections between faces as walking routes, we can e ciently nd the boundary of the intersection of arbitrary objects using directional walks, thus handling the concave casemore » in a natural manner. The method also easily extends to plane slicing and non-convex polyhedron unions, and both the polyhedron and its constituent faces may be non-convex.« less

Instabilities in the electric Freedericksz state of the twist-bend nematic liquid crystal CB7CB.

PubMed

Krishnamurthy, Kanakapura S; Kanakala, Madhu B; Yelamaggad, Channabasaveshwar V; Kleman, Maurice

2018-06-22

We report on the instabilities in the Freedericksz state of the twist-bend nematic (NTB) liquid crystal 1'',7''-bis(4-cyanobiphenyl-4'-yl)heptane (CB7CB). The quasi homeotropic NTB state, into which a planar (untwisted or 90°-twisted) nematic CB7CB layer transits under a strong electric field, is found to be unstable despite the material being dielectrically positive. Close to the NTB melting point, destabilization occurs through the formation of metastable toric focal conic domains (TFCDs) that, in time, transform into parabolic focal conic domains (PFCDs) with the confocal parabolae in vertical planes through the layer normal. This transformation occurs by a novel process of continued dissociation of TFCDs. We outline how the extended Volterra process could help in a general appreciation of focal conic defects in the NTB phase. At relatively lower temperatures, stripes develop competingly with TFCDs. Identifiable as oily streaks, they are both localized and polarity sensitive; they form close to the substrates; and in low frequency square wave fields, they get suppressed at the cathode and augmented at the anode at each polarity switch. The study also dwells on the N-NTB-N sandwich region, found between the N and NTB states under a small temperature gradient.

27 CFR 9.33 - Fennville.

Code of Federal Regulations, 2010 CFR

2010-04-01

... Black River, at the City of South Haven, north to the Kalamazoo River. (2) The northern boundary is the Kalamazoo River, extending easterly from Lake Michigan to 86°5′ west longitude. (3) The eastern boundary is the 86°5′ west longitude meridian, extending from the Kalamazoo River to the intersection of the...

Null lifts and projective dynamics

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

Cariglia, Marco, E-mail: marco@iceb.ufop.br

2015-11-15

We describe natural Hamiltonian systems using projective geometry. The null lift procedure endows the tangent bundle with a projective structure where the null Hamiltonian is identified with a projective conic and induces a Weyl geometry. Projective transformations generate a set of known and new dualities between Hamiltonian systems, as for example the phenomenon of coupling-constant metamorphosis. We conclude outlining how this construction can be extended to the quantum case for Eisenhart–Duval lifts.

Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry

PubMed Central

Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko

2017-01-01

In this work, we provide an overview of how well-established concepts in the fields of quantum chemistry and material sciences have to be adapted when the quantum nature of light becomes important in correlated matter–photon problems. We analyze model systems in optical cavities, where the matter–photon interaction is considered from the weak- to the strong-coupling limit and for individual photon modes as well as for the multimode case. We identify fundamental changes in Born–Oppenheimer surfaces, spectroscopic quantities, conical intersections, and efficiency for quantum control. We conclude by applying our recently developed quantum-electrodynamical density-functional theory to spontaneous emission and show how a straightforward approximation accurately describes the correlated electron–photon dynamics. This work paves the way to describe matter–photon interactions from first principles and addresses the emergence of new states of matter in chemistry and material science. PMID:28275094

Variational nonadiabatic dynamics in the moving crude adiabatic representation: Further merging of nuclear dynamics and electronic structure

NASA Astrophysics Data System (ADS)

Joubert-Doriol, Loïc; Izmaylov, Artur F.

2018-03-01

A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new approach is the elimination of any global or local model representation of electronic potential energy surfaces; instead, the electron-nuclear interaction is treated explicitly using the Gaussian integration. As a result, the new scheme does not introduce any uncontrolled approximations. The employed variational principle ensures the energy conservation and leaves the number of electronic and nuclear basis functions as the only parameter determining the accuracy. To assess performance of the approach, a model with two electronic and two nuclear spacial degrees of freedom containing conical intersections between potential energy surfaces has been considered. Dynamical features associated with nonadiabatic transitions and nontrivial geometric (or Berry) phases were successfully reproduced within a limited basis expansion.

Holographic studies of shock waves within transonic fan rotors

NASA Technical Reports Server (NTRS)

Benser, W. A.; Bailey, E. E.; Gelder, T. F.

1974-01-01

NASA has funded two separate contracts to apply pulsed laser holographic interferometry to the detection of shock patterns in the outer span regions of high tip speed transonic rotors. The first holographic approach used ruby laser light reflected from a portion of the centerbody just ahead of the rotor. These holograms showed the bow wave patterns upstream of the rotor and the shock patterns just inside the blade row near the tip. The second holographic approach, on a different rotor, used light transmitted diagonally across the inlet annulus past the centerbody. This approach gave a more extensive view of the region bounded by the blade leading and trailing edges, by the part span shroud and by the blade tip. These holograms showed the passage shock emanating from the blade leading edge and a moderately strong conical shock originating at the intersection of the part span shroud leading edge and the blade suction surface.

Spectroscopy of Isolated Prebiotic Nucleobases

NASA Technical Reports Server (NTRS)

Svadlenak, Nathan; Callahan, Michael P.; Ligare, Marshall; Gulian, Lisa; Gengeliczki, Zsolt; Nachtigallova, Dana; Hobza, Pavel; deVries, Mattanjah

2011-01-01

We use multiphoton ionization and double resonance spectroscopy to study the excited state dynamics of biologically relevant molecules as well as prebiotic nucleobases, isolated in the gas phase. Molecules that are biologically relevant to life today tend to exhibit short excited state lifetimes compared to similar but non-biologically relevant analogs. The mechanism is internal conversion, which may help protect the biologically active molecules from UV damage. This process is governed by conical intersections that depend very strongly on molecular structure. Therefore we have studied purines and pyrimidines with systematic variations of structure, including substitutions, tautomeric forms, and cluster structures that represent different base pair binding motifs. These structural variations also include possible alternate base pairs that may shed light on prebiotic chemistry. With this in mind we have begun to probe the ultrafast dynamics of molecules that exhibit very short excited states and search for evidence of internal conversions.

Theoretical study of the initial non-radiative 1 Bu → 2 Ag transition in the fluorescence quenching of s-trans-butadiene: Electronic structure methods and quantum dynamics

NASA Astrophysics Data System (ADS)

Komainda, A.; Lefrancois, D.; Dreuw, A.; Köppel, H.

2017-01-01

The photodynamics of s-trans-butadiene in the 6 eV excitation energy range is investigated by ab initio quantum dynamical methods, paying particular attention to the nonadiabatic coupling between the 1Bu and 2Ag singlet excited states. The existence of a conical intersection between their potential energy surfaces is confirmed. Key parameters of the system, like the energy gap between the interacting states and their coupling strength, are critically assessed. Up to eight nuclear degrees of freedom are considered in the dynamical treatment and are shown to lead to a more realistic description of the interactions. The gas phase (jet) UV absorption spectrum is well reproduced. The related ultrafast nonradiative population transfer from 1Bu to 2Ag is the initial processes leading to fluorescence quenching of trans-butadiene.

Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion

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

Zhao, Li, E-mail: zhaoli282@dicp.ac.cn, E-mail: pwzhou@dicp.ac.cn, E-mail: libinsnet@dicp.ac.cn, E-mail: aihuagao@dicp.ac.cn; Gao, Ai-Hua, E-mail: zhaoli282@dicp.ac.cn, E-mail: pwzhou@dicp.ac.cn, E-mail: libinsnet@dicp.ac.cn, E-mail: aihuagao@dicp.ac.cn; University of the Chinese Academy of Sciences, Beijing 100049

2014-12-21

On-the-fly ab initio molecular dynamics calculations have been performed to investigate the relaxation mechanism of green fluorescent protein chromophore anion under vacuum. The CASSCF surface hopping simulation method based on Zhu-Nakamura theory is applied to present the real-time conformational changes of the target molecule. The static calculations and dynamics simulation results suggest that not only the twisting motion around bridging bonds between imidazolinone and phenoxy groups but the strength mode of C=O and pyramidalization character of bridging atom are major factors on the ultrafast fluorescence quenching process of the isolated chromophore anion. The abovementioned factors bring the molecule to themore » vicinity of conical intersections on its potential energy surface and to finish the internal conversion process. A Hula-like twisting pattern is displayed during the relaxation process and the entire decay process disfavors a photoswitching pattern which corresponds to cis-trans photoisomerization.« less

The molecular mechanism of thermal noise in rod photoreceptors.

PubMed

Gozem, Samer; Schapiro, Igor; Ferré, Nicolas; Olivucci, Massimo

2012-09-07

Spontaneous electrical signals in the retina's photoreceptors impose a limit on visual sensitivity. Their origin is attributed to a thermal, rather than photochemical, activation of the transduction cascade. Although the mechanism of such a process is under debate, the observation of a relationship between the maximum absorption wavelength (λ(max)) and the thermal activation kinetic constant (k) of different visual pigments (the Barlow correlation) indicates that the thermal and photochemical activations are related. Here we show that a quantum chemical model of the bovine rod pigment provides a molecular-level understanding of the Barlow correlation. The transition state mediating thermal activation has the same electronic structure as the photoreceptor excited state, thus creating a direct link between λ(max) and k. Such a link appears to be the manifestation of intrinsic chromophore features associated with the existence of a conical intersection between its ground and excited states.

Flow-field surveys on the windward side of the NASA 040A space shuttle orbiter at 31 deg angle of attack and Mach 20 in helium

NASA Technical Reports Server (NTRS)

Ashby, G. C., Jr.; Helms, V. T., III

1977-01-01

Pitot pressure and flow angle distributions in the windward flow field of the NASA 040A space shuttle orbiter configuration and surface pressures were measured, at a Mach number of 20 and an angle of attack of 31 deg. The free stream Reynolds number, based on model length, was 5.39 x 10 to the 6th power. Results show that cores of high pitot pressure, which are related to the body-shock-wing-shock intersections, occur on the windward plane of symmetry in the vicinity of the wing-body junction and near midspan on the wing. Theoretical estimates of the flow field pitot pressures show that conical flow values for the windward plane of symmetry surface are representative of the average level over the entire lower surface.

Communication: Multiple-property-based diabatization for open-shell van der Waals molecules

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

Karman, Tijs; Avoird, Ad van der; Groenenboom, Gerrit C., E-mail: gerritg@theochem.ru.nl

2016-03-28

We derive a new multiple-property-based diabatization algorithm. The transformation between adiabatic and diabatic representations is determined by requiring a set of properties in both representations to be related by a similarity transformation. This set of properties is determined in the adiabatic representation by rigorous electronic structure calculations. In the diabatic representation, the same properties are determined using model diabatic states defined as products of undistorted monomer wave functions. This diabatic model is generally applicable to van der Waals molecules in arbitrary electronic states. Application to locating seams of conical intersections and collisional transfer of electronic excitation energy is demonstrated formore » O{sub 2} − O{sub 2} in low-lying excited states. Property-based diabatization for this test system included all components of the electric quadrupole tensor, orbital angular momentum, and spin-orbit coupling.« less

Optical Control of Internal Conversion in Pyrazine

NASA Astrophysics Data System (ADS)

Barry, Grant; Singha, Sima; Hu, Zhan; Seideman, Tamar; Gordon, Robert

2014-03-01

We apply quantum control schemes previously reserved for atoms and small molecules to more complex polyatomic molecules. Pyrazine was chosen as a model polyatomic molecule for its well-studied conical intersection seam between the S1 and S2 potential energy surfaces (PESs). Using shaped ultraviolet femtosecond laser pulses, we demonstrate optical control of the excited state dynamics of this molecule under collisionless conditions. This was achieved in a pump-probe experiment by employing a genetic algorithm programmed to suppress ionization of the pyrazine molecules at a preselected time. Our findings indicate that the optimized pulses localize the wave packet for times up to 1.5 ps at a location on the coupled S1/S2 PESs where ionization is energetically forbidden. Our approach is general and does not require knowledge of the molecular Hamiltonian. Funding provided by National Science Foundation grant no. CHE-0848198.

Nanoscale multireference quantum chemistry: full configuration interaction on graphical processing units.

PubMed

Fales, B Scott; Levine, Benjamin G

2015-10-13

Methods based on a full configuration interaction (FCI) expansion in an active space of orbitals are widely used for modeling chemical phenomena such as bond breaking, multiply excited states, and conical intersections in small-to-medium-sized molecules, but these phenomena occur in systems of all sizes. To scale such calculations up to the nanoscale, we have developed an implementation of FCI in which electron repulsion integral transformation and several of the more expensive steps in σ vector formation are performed on graphical processing unit (GPU) hardware. When applied to a 1.7 × 1.4 × 1.4 nm silicon nanoparticle (Si72H64) described with the polarized, all-electron 6-31G** basis set, our implementation can solve for the ground state of the 16-active-electron/16-active-orbital CASCI Hamiltonian (more than 100,000,000 configurations) in 39 min on a single NVidia K40 GPU.

Surface hopping investigation of the relaxation dynamics in radical cations

DOE PAGES

Assmann, Mariana; Weinacht, Thomas; Matsika, Spiridoula

2016-01-19

Ionization processes can lead to the formation of radical cations with population in several ionic states. In this study, we examine the dynamics of three radical cations starting from an excited ionic state using trajectory surface hopping dynamics in combination with multiconfigurational electronic structure methods. The efficiency of relaxation to the ground state is examined in an effort to understand better whether fragmentation of cations is likely to occur directly on excited states or after relaxation to the ground state. The results on cyclohexadiene, hexatriene, and uracil indicate that relaxation to the ground ionic state is very fast in thesemore » systems, while fragmentation before relaxation is rare. Ultrafast relaxation is facilitated by the close proximity of electronic states and the presence of two- and three-state conical intersections. Furthermore, examining the properties of the systems in the Franck-Condon region can give some insight into the subsequent dynamics.« less

Support mechanism for a mirrored surface or other arrangement

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

Cutburth, R.W.

1987-02-03

A mechanism is described for supporting first means including a planer surface for movement relative to a vertical plane defined by particular intersecting x and y axes which extend horizontally and vertically, respectively, the mechanism comprising: (a) second means including a plurality of segments of an annular surface which forms part of a sphere whose center defines the intersection of the x and y axes. The annular surface defines a z axis extending through the intersection of the x and y axes perpendicular to the vertical plane; (b) third means connecting the planer surface including first means with the secondmore » means such that the planer surface is positionably within the vertical plane and is itself intersected by the z axis at a particular point thereon. The third means includes bearing means disposed between the first means and the segments of the annular surface of the second means for allowing the first means to move in any direction on the annular surface segments including certain specific directions which allow the planer surface to pivot back and forth to a limited extent about both the x and y axes relative to the vertical plane; and (c) fourth means interconnecting the first and second means and cooperating with the third means for limiting the movement of the first means to the certain specific directions.« less

Low-lying excited states by constrained DFT.

PubMed

Ramos, Pablo; Pavanello, Michele

2018-04-14

Exploiting the machinery of Constrained Density Functional Theory (CDFT), we propose a variational method for calculating low-lying excited states of molecular systems. We dub this method eXcited CDFT (XCDFT). Excited states are obtained by self-consistently constraining a user-defined population of electrons, N c , in the virtual space of a reference set of occupied orbitals. By imposing this population to be N c = 1.0, we computed the first excited state of 15 molecules from a test set. Our results show that XCDFT achieves an accuracy in the predicted excitation energy only slightly worse than linear-response time-dependent DFT (TDDFT), but without incurring into problems of variational collapse typical of the more commonly adopted ΔSCF method. In addition, we selected a few challenging processes to test the limits of applicability of XCDFT. We find that in contrast to TDDFT, XCDFT is capable of reproducing energy surfaces featuring conical intersections (azobenzene and H 3 ) with correct topology and correct overall energetics also away from the intersection. Venturing to condensed-phase systems, XCDFT reproduces the TDDFT solvatochromic shift of benzaldehyde when it is embedded by a cluster of water molecules. Thus, we find XCDFT to be a competitive method among single-reference methods for computations of excited states in terms of time to solution, rate of convergence, and accuracy of the result.

Two-Body Approximations in the Design of Low-Energy Transfers Between Galilean Moons

NASA Astrophysics Data System (ADS)

Fantino, Elena; Castelli, Roberto

Over the past two decades, the robotic exploration of the Solar System has reached the moons of the giant planets. In the case of Jupiter, a strong scientific interest towards its icy moons has motivated important space missions (e.g., ESAs' JUICE and NASA's Europa Mission). A major issue in this context is the design of efficient trajectories enabling satellite tours, i.e., visiting the several moons in succession. Concepts like the Petit Grand Tour and the Multi-Moon Orbiter have been developed to this purpose, and the literature on the subject is quite rich. The models adopted are the two-body problem (with the patched conics approximation and gravity assists) and the three-body problem (giving rise to the so-called low-energy transfers, LETs). In this contribution, we deal with the connection between two moons, Europa and Ganymede, and we investigate a two-body approximation of trajectories originating from the stable/unstable invariant manifolds of the two circular restricted three body problems, i.e., Jupiter-Ganymede and Jupiter-Europa. We develop ad-hoc algorithms to determine the intersections of the resulting elliptical arcs, and the magnitude of the maneuver at the intersections. We provide a means to perform very fast and accurate evaluations of the minimum-cost trajectories between the two moons. Eventually, we validate the methodology by comparison with numerical integrations in the three-body problem.

Planarizing cytosine: The S1 state structure, vibrations, and nonradiative dynamics of jet-cooled 5,6-trimethylenecytosine

NASA Astrophysics Data System (ADS)

Trachsel, Maria A.; Lobsiger, Simon; Schär, Tobias; Blancafort, Lluís; Leutwyler, Samuel

2017-06-01

We measure the S0 → S1 spectrum and time-resolved S1 state nonradiative dynamics of the "clamped" cytosine derivative 5,6-trimethylenecytosine (TMCyt) in a supersonic jet, using two-color resonant two-photon ionization (R2PI), UV/UV holeburning, and ns time-resolved pump/delayed ionization. The experiments are complemented with spin-component scaled second-order approximate coupled cluster (SCS-CC2), time-dependent density functional theory, and multi-state second-order perturbation-theory (MS-CASPT2) ab initio calculations. While the R2PI spectrum of cytosine breaks off ˜500 cm-1 above its 000 band, that of TMCyt extends up to +4400 cm-1 higher, with over a hundred resolved vibronic bands. Thus, clamping the cytosine C5-C6 bond allows us to explore the S1 state vibrations and S0 → S1 geometry changes in detail. The TMCyt S1 state out-of-plane vibrations ν1', ν3', and ν5' lie below 420 cm-1, and the in-plane ν11', ν12', and ν23' vibrational fundamentals appear at 450, 470, and 944 cm-1. S0 → S1 vibronic simulations based on SCS-CC2 calculations agree well with experiment if the calculated ν1', ν3', and ν5' frequencies are reduced by a factor of 2-3. MS-CASPT2 calculations predict that the ethylene-type S1 ⇝ S0 conical intersection (CI) increases from +366 cm-1 in cytosine to >6000 cm-1 in TMCyt, explaining the long lifetime and extended S0 → S1 spectrum. The lowest-energy S1 ⇝ S0 CI of TMCyt is the "amino out-of-plane" (OPX) intersection, calculated at +4190 cm-1. The experimental S1 ⇝ S0 internal conversion rate constant at the S1(v'=0 ) level is kI C=0.98 -2.2 ṡ1 08 s-1, which is ˜10 times smaller than in 1-methylcytosine and cytosine. The S1(v'=0 ) level relaxes into the T1(3π π *) state by intersystem crossing with kI S C=0.41 -1.6 ṡ1 08 s-1. The T1 state energy is measured to lie 24 580 ±560 cm-1 above the S0 state. The S1(v'=0 ) lifetime is τ =2.9 ns, resulting in an estimated fluorescence quantum yield of Φf l=24 %. Intense two-color R2PI spectra of the TMCyt amino-enol tautomers appear above 36 000 cm-1. A sharp S1 ionization threshold is observed for amino-keto TMCyt, yielding an adiabatic ionization energy of 8.114 ±0.002 eV.

The Intersection between the Gloria Transform Fault and the Tore-Madeira Rise in the NE Atlantic: New Tectonic Insights from Analog Modeling Results

NASA Astrophysics Data System (ADS)

Rosas, F. M.; Tomas, R.; Duarte, J. C.; Schellart, W. P.; Terrinha, P.

2014-12-01

The intersection between the Gloria Fault (GF) and the Tore-Madeira rise (TMR) in NE Atlantic marks a transition from a discrete to a diffuse nature along a critical segment of the Eurasia/Africa plate boundary. To the West of such intersection, approximately since the Azores triple junction, this plate boundary is mostly characterized by a set of closely aligned and continuous strike-slip faults that make up the narrow active dextral transcurrent system of the GF (with high magnitude M>7 historical earthquakes). While intersecting the TMR the closely E-W trending trace of the GF system is slightly deflected (changing to WNW-ESE), and splays into several fault branches that often coincide with aligned (TMR related?) active volcanic plugs. The segment of the plate boundary between the TMR and the Gorringe Bank (further to the East) corresponds to a more complex (less discrete) tectonic configuration, within which the tectonic connection between the Gloria Fault and another major dextral transcurrent system (the so called SWIM system) occurs. This SWIM fault system has been described to extend even further to the East (almost until the Straits of Gibraltar) across the Gulf of Cadiz domain. In this domain the relative movement between the Eurasian and the African plates is thought to be accommodated through a diffuse manner, involving large scale strain partition between a dextral transcurrent fault-system (the SWIM system), and a set of active west-directed én-échelon major thrusts extending to the North along the SW Iberian margin. We present new analog modeling results, in which we employed different experimental settings to address (namely) the following main questions (as a first step to gain new insight on the tectonic evolution of the TRM-GF critical intersection area): Could the observed morphotectonic configuration of such intersection be simply caused by a bathymetric anomaly determined by a postulated thickened oceanic crust, or is it more compatible with a crustal rheological (viscous) anomaly, possibly related with the active volcanism in the intersection zone? What could cause the observed deflection and splaying of the GF in the intersection with the TMR? Is the GF cutting across the TMR, or is it ending against a morpho-rheological anomaly through waning lateral propagation?

Detail section extending from shore. Note the paired support pilings, ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

Detail section extending from shore. Note the paired support pilings, concrete curbs with rectangular openings for drainage, and large-diameter metal pipe suspended under the deck. USS MISSOURI in background - U.S. Naval Base, Pearl Harbor, Gasoline Wharf, Offshore, near the intersection of Hornet Avenue & Curtis Street, Ford Island, Pearl City, Honolulu County, HI

"Because That's Who I Am": Extending Theories of Culturally Responsive Pedagogy to Consider Religious Identity, Belief, and Practice

ERIC Educational Resources Information Center

Dallavis, Christian

2011-01-01

In this conceptual article the author explores the intersection of culturally responsive pedagogy and religious school contexts. He extends theories of culturally responsive pedagogy to consider how religion, a dimension of student culture that has largely been overlooked in the literature surrounding culturally responsive pedagogy, can inflect…

Conical islands of TiO2 nanotube arrays in the photoelectrode of dye-sensitized solar cells.

PubMed

Kim, Woong-Rae; Park, Hun; Choi, Won-Youl

2015-01-01

Ti conical island structures were fabricated using photolithography and the reactive ion etching method. The resulting conical island structures were anodized in ethylene glycol solution containing 0.25 wt% NH4F and 2 vol% H2O, and conical islands composed of TiO2 nanotubes were successfully formed on the Ti foils. The conical islands composed of TiO2 nanotubes were employed in photoelectrodes for dye-sensitized solar cells (DSCs). DSC photoelectrodes based on planar Ti structures covered with TiO2 nanotubes were also fabricated as a reference. The short-circuit current (J sc) and efficiency of DSCs based on the conical island structures were higher than those of the reference samples. The efficiency of DSCs based on the conical island structures reached up to 1.866%. From electrochemical impedance spectroscopy and open-circuit voltage (V oc) decay measurements, DSCs based on the conical island structures exhibited a lower charge transfer resistance at the counter cathode and a longer electron lifetime at the interface of the photoelectrode and electrolyte compared to the reference samples. The conical island structure was very effective at improving performances of DSCs based on TiO2 nanotubes. Graphical AbstractConical islands of TiO2 nanotube arrays are fabricated by an anodizing process with Ti protruding dots which have a conical shape. The conical islands are applied for use in DSC photoelectrodes. DSCs based on the conical islands of TiO2 nanotube arrays have the potential to achieve higher efficiency levels compared to DSCs based on normal TiO2 nanotubes and TiO2 nanoparticles because the conical islands of TiO2 nanotube arrays enlarge the surface area for dye adsorption.

The Influence of the Hall Term on the Development of Magnetized Laser-Produced Plasma Jets

DOE PAGES

Hamlin, N.D.; Seyler, C. E.; Khiar, B.

2018-04-29

We present 2D axisymmetric simulation results describing the influence of the Hall term on laser-produced plasma jets and their interaction with an applied magnetic field parallel to the laser axis. Bending of the poloidal B-field lines produces an MHD shock structure surrounding a conical cavity, and a jet is produced from the convergence of the shock envelope. Both the jet and the conical cavity underneath it are bound by fast MHD shocks. We compare the MHD results generated using the extended-MHD code Physics as an Extended-MHD Relaxation System with an Efficient Upwind Scheme (PERSEUS) with MHD results generated using GORGONmore » and find reasonable agreement. We then present extended-MHD results generated using PERSEUS, which show that the Hall term has several effects on the plasma jet evolution. A hot low-density current-carrying layer of plasma develops just outside the plume, which results in a helical rather than a purely poloidal B-field, and reduces magnetic stresses, resulting in delayed flow convergence and jet formation. The flow is partially frozen into the helical field, resulting in azimuthal rotation of the jet. The Hall term also produces field-aligned current in strongly magnetized regions. In particular, we find the influence of Hall physics on this problem to be scale-dependent. In conclusion, this points to the importance of mitigating the Hall effect in a laboratory setup, by increasing the jet density and system dimensions, in order to avoid inaccurate extrapolation to astrophysical scales.« less

The Influence of the Hall Term on the Development of Magnetized Laser-Produced Plasma Jets

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

Hamlin, N.D.; Seyler, C. E.; Khiar, B.

We present 2D axisymmetric simulation results describing the influence of the Hall term on laser-produced plasma jets and their interaction with an applied magnetic field parallel to the laser axis. Bending of the poloidal B-field lines produces an MHD shock structure surrounding a conical cavity, and a jet is produced from the convergence of the shock envelope. Both the jet and the conical cavity underneath it are bound by fast MHD shocks. We compare the MHD results generated using the extended-MHD code Physics as an Extended-MHD Relaxation System with an Efficient Upwind Scheme (PERSEUS) with MHD results generated using GORGONmore » and find reasonable agreement. We then present extended-MHD results generated using PERSEUS, which show that the Hall term has several effects on the plasma jet evolution. A hot low-density current-carrying layer of plasma develops just outside the plume, which results in a helical rather than a purely poloidal B-field, and reduces magnetic stresses, resulting in delayed flow convergence and jet formation. The flow is partially frozen into the helical field, resulting in azimuthal rotation of the jet. The Hall term also produces field-aligned current in strongly magnetized regions. In particular, we find the influence of Hall physics on this problem to be scale-dependent. In conclusion, this points to the importance of mitigating the Hall effect in a laboratory setup, by increasing the jet density and system dimensions, in order to avoid inaccurate extrapolation to astrophysical scales.« less

Morphology-related limitations of EVAR applicability in the treatment of AAA in West-Central Poland.

PubMed

Dzieciuchowicz, Łukasz; Tomczak, Jolanta; Strauss, Ewa; Oszkinis, Grzegorz

2018-05-14

To analyze the current applicability of endovascular aneurysm repair (EVAR) in patients with an infrarenal abdominal aortic aneurysm (AAAs) with indication for elective treatment in West-Central Poland. Computed tomography angiograms of 100 consecutive patients with infrarenal AAA deemed to require treatment were analyzed with an OsiriX DICOM viewer in 3D-MPR mode. Proximal neck diameter, length, angulation, shape, the presence of thrombus and calcification, distal neck diameter, and morphology of the iliac arteries were determined. Three sets of morphological criteria were established. The optimal criteria consisted of a non-conical proximal neck without moderate or severe calcification or thrombus, with a diameter of 18-28 mm, length of ≥15 mm, and β angulation of <60%; a distal neck with a diameter of ≥20 mm; a landing zone in the common iliac arteries with a length of ≥ 10 mm and diameter of ≤ 20 mm; and external iliac arteries with diameters of ≥7 mm. The suboptimal criteria included proximal neck diameters of 18-32 mm, neck lengths ≥10 mm, infrarenal neck angulations of up to 75˚, and common iliac artery diameters of up to 25 mm. Finally, the extended suboptimal criteria included proximal neck diameters of 16-34 mm and infrarenal neck angulations ≤90˚, without limits in the maximal diameter of the common iliac arteries. The median maximum aneurysm diameter was 61 mm. The optimal, suboptimal, and extended suboptimal criteria were met by 23%, 32%, and 53% of patients, respectively. The most common deviations were wide, conical, and angulated proximal necks and aneurysmal iliac arteries. The majority of patients with AAA deemed to be candidates for elective repair do not meet the most favorable criteria for EVAR. Availability of better endovascular solutions for conical, angulated, and wide necks and aneurysmal iliac arteries would likely expand EVAR applicability. Open repair remains a valid option. Copyright © 2018 Elsevier Inc. All rights reserved.

Initial mechanisms for the unimolecular decomposition of electronically excited bisfuroxan based energetic materials.

PubMed

Yuan, Bing; Bernstein, Elliot R

2017-01-07

Unimolecular decomposition of energetic molecules, 3,3'-diamino-4,4'-bisfuroxan (labeled as A) and 4,4'-diamino-3,3'-bisfuroxan (labeled as B), has been explored via 226/236 nm single photon laser excitation/decomposition. These two energetic molecules, subsequent to UV excitation, create NO as an initial decomposition product at the nanosecond excitation energies (5.0-5.5 eV) with warm vibrational temperature (1170 ± 50 K for A, 1400 ± 50 K for B) and cold rotational temperature (<55 K). Initial decomposition mechanisms for these two electronically excited, isolated molecules are explored at the complete active space self-consistent field (CASSCF(12,12)/6-31G(d)) level with and without MP2 correction. Potential energy surface calculations illustrate that conical intersections play an essential role in the calculated decomposition mechanisms. Based on experimental observations and theoretical calculations, NO product is released through opening of the furoxan ring: ring opening can occur either on the S 1 excited or S 0 ground electronic state. The reaction path with the lowest energetic barrier is that for which the furoxan ring opens on the S 1 state via the breaking of the N1-O1 bond. Subsequently, the molecule moves to the ground S 0 state through related ring-opening conical intersections, and an NO product is formed on the ground state surface with little rotational excitation at the last NO dissociation step. For the ground state ring opening decomposition mechanism, the N-O bond and C-N bond break together in order to generate dissociated NO. With the MP2 correction for the CASSCF(12,12) surface, the potential energies of molecules with dissociated NO product are in the range from 2.04 to 3.14 eV, close to the theoretical result for the density functional theory (B3LYP) and MP2 methods. The CASMP2(12,12) corrected approach is essential in order to obtain a reasonable potential energy surface that corresponds to the observed decomposition behavior of these molecules. Apparently, highly excited states are essential for an accurate representation of the kinetics and dynamics of excited state decomposition of both of these bisfuroxan energetic molecules. The experimental vibrational temperatures of NO products of A and B are about 800-1000 K lower than previously studied energetic molecules with NO as a decomposition product.

Optimization of the Conical Angle Design in Conical Implant-Abutment Connections: A Pilot Study Based on the Finite Element Method.

PubMed

Yao, Kuang-Ta; Chen, Chen-Sheng; Cheng, Cheng-Kung; Fang, Hsu-Wei; Huang, Chang-Hung; Kao, Hung-Chan; Hsu, Ming-Lun

2018-02-01

Conical implant-abutment connections are popular for their excellent connection stability, which is attributable to frictional resistance in the connection. However, conical angles, the inherent design parameter of conical connections, exert opposing effects on 2 influencing factors of the connection stability: frictional resistance and abutment rigidity. This pilot study employed an optimization approach through the finite element method to obtain an optimal conical angle for the highest connection stability in an Ankylos-based conical connection system. A nonlinear 3-dimensional finite element parametric model was developed according to the geometry of the Ankylos system (conical half angle = 5.7°) by using the ANSYS 11.0 software. Optimization algorithms were conducted to obtain the optimal conical half angle and achieve the minimal value of maximum von Mises stress in the abutment, which represents the highest connection stability. The optimal conical half angle obtained was 10.1°. Compared with the original design (5.7°), the optimal design demonstrated an increased rigidity of abutment (36.4%) and implant (25.5%), a decreased microgap at the implant-abutment interface (62.3%), a decreased contact pressure (37.9%) with a more uniform stress distribution in the connection, and a decreased stress in the cortical bone (4.5%). In conclusion, the methodology of design optimization to determine the optimal conical angle of the Ankylos-based system is feasible. Because of the heterogeneity of different systems, more studies should be conducted to define the optimal conical angle in various conical connection designs.

Exploring Conics: Why Does B Squared - 4AC Matter?

ERIC Educational Resources Information Center

Herman, Marlena

2012-01-01

The Ancient Greeks studied conic sections from a geometric point of view--by cutting a cone with a plane. Later, Apollonius (ca. 262-190 BCE) obtained the conic sections from one right double cone. The modern approach to the study of conics can be considered "analytic geometry," in which conic sections are defined in terms of distance…

Computational Geometry and Computer-Aided Design

NASA Technical Reports Server (NTRS)

Fay, T. H. (Compiler); Shoosmith, J. N. (Compiler)

1985-01-01

Extended abstracts of papers addressing the analysis, representation, and synthesis of shape information are presented. Curves and shape control, grid generation and contouring, solid modelling, surfaces, and curve intersection are specifically addressed.

Socially Extended Cognition and Shared Intentionality

PubMed Central

Lyre, Holger

2018-01-01

The paper looks at the intersection of extended cognition and social cognition. The central claim is that the mechanisms of shared intentionality can equally be considered as coupling mechanisms of cognitive extension into the social domain. This claim will be demonstrated by investigating a detailed example of cooperative action, and it will be argued that such cases imply that socially extended cognition is not only about cognitive vehicles, but that content must additionally be taken into account. It is finally outlined how social content externalism can in principle be grounded in socially extended cognition. PMID:29892254

10. CONCRETE DIVERSION CHANNEL EXTENDING TOWARD LAKE LADORA FROM THE ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

10. CONCRETE DIVERSION CHANNEL EXTENDING TOWARD LAKE LADORA FROM THE DIVERSION STRUCTURE WEST OF LOWER DERBY LAKE (SECTION 2). - Highline Canal, Sand Creek Lateral, Beginning at intersection of Peoria Street & Highline Canal in Arapahoe County (City of Aurora), Sand Creek lateral Extends 15 miles Northerly through Araphoe County, City & County of Denver, & Adams County to its end point, approximately 1/4 mile Southest of intersectioin of D Street & Ninth Avenue in Adams County (Rocky Mountain Arsenal, Commerce City Vicinity), Commerce City, Adams County, CO

Conical diffraction as a versatile building block to implement new imaging modalities for superresolution in fluorescence microscopy

NASA Astrophysics Data System (ADS)

Fallet, Clément; Caron, Julien; Oddos, Stephane; Tinevez, Jean-Yves; Moisan, Lionel; Sirat, Gabriel Y.; Braitbart, Philippe O.; Shorte, Spencer L.

2014-08-01

We present a new technology for super-resolution fluorescence imaging, based on conical diffraction. Conical diffraction is a linear, singular phenomenon taking place when a polarized beam is diffracted through a biaxial crystal. The illumination patterns generated by conical diffraction are more compact than the classical Gaussian beam; we use them to generate a super-resolution imaging modality. Conical Diffraction Microscopy (CODIM) resolution enhancement can be achieved with any type of objective on any kind of sample preparation and standard fluorophores. Conical diffraction can be used in multiple fashion to create new and disruptive technologies for super-resolution microscopy. This paper will focus on the first one that has been implemented and give a glimpse at what the future of microscopy using conical diffraction could be.

On the quasi-conical flowfield structure of the swept shock wave-turbulent boundary layer interaction

NASA Technical Reports Server (NTRS)

Knight, Doyle D.; Badekas, Dias

1991-01-01

The swept oblique shock-wave/turbulent-boundary-layer interaction generated by a 20-deg sharp fin at Mach 4 and Reynolds number 21,000 is investigated via a series of computations using both conical and three-dimensional Reynolds-averaged Navier-Stokes equations with turbulence incorporated through the algebraic turbulent eddy viscosity model of Baldwin-Lomax. Results are compared with known experimental data, and it is concluded that the computed three-dimensional flowfield is quasi-conical (in agreement with the experimental data), the computed three-dimensional and conical surface pressure and surface flow direction are in good agreement with the experiment, and the three-dimensional and conical flows significantly underpredict the peak experimental skin friction. It is pointed out that most of the features of the conical flowfield model in the experiment are observed in the conical computation which also describes the complete conical streamline pattern not included in the model of the experiment.

Best-Fit Conic Approximation of Spacecraft Trajectory

NASA Technical Reports Server (NTRS)

Singh, Gurkipal

2005-01-01

A computer program calculates a best conic fit of a given spacecraft trajectory. Spacecraft trajectories are often propagated as conics onboard. The conic-section parameters as a result of the best-conic-fit are uplinked to computers aboard the spacecraft for use in updating predictions of the spacecraft trajectory for operational purposes. In the initial application for which this program was written, there is a requirement to fit a single conic section (necessitated by onboard memory constraints) accurate within 200 microradians to a sequence of positions measured over a 4.7-hour interval. The present program supplants a prior one that could not cover the interval with fewer than four successive conic sections. The present program is based on formulating the best-fit conic problem as a parameter-optimization problem and solving the problem numerically, on the ground, by use of a modified steepest-descent algorithm. For the purpose of this algorithm, optimization is defined as minimization of the maximum directional propagation error across the fit interval. In the specific initial application, the program generates a single 4.7-hour conic, the directional propagation of which is accurate to within 34 microradians easily exceeding the mission constraints by a wide margin.

Incorporating intersectionality theory into population health research methodology: challenges and the potential to advance health equity.

PubMed

Bauer, Greta R

2014-06-01

Intersectionality theory, developed to address the non-additivity of effects of sex/gender and race/ethnicity but extendable to other domains, allows for the potential to study health and disease at different intersections of identity, social position, processes of oppression or privilege, and policies or institutional practices. Intersectionality has the potential to enrich population health research through improved validity and greater attention to both heterogeneity of effects and causal processes producing health inequalities. Moreover, intersectional population health research may serve to both test and generate new theories. Nevertheless, its implementation within health research to date has been primarily through qualitative research. In this paper, challenges to incorporation of intersectionality into population health research are identified or expanded upon. These include: 1) confusion of quantitative terms used metaphorically in theoretical work with similar-sounding statistical methods; 2) the question of whether all intersectional positions are of equal value, or even of sufficient value for study; 3) distinguishing between intersecting identities, social positions, processes, and policies or other structural factors; 4) reflecting embodiment in how processes of oppression and privilege are measured and analysed; 5) understanding and utilizing appropriate scale for interactions in regression models; 6) structuring interaction or risk modification to best convey effects, and; 7) avoiding assumptions of equidistance or single level in the design of analyses. Addressing these challenges throughout the processes of conceptualizing and planning research and in conducting analyses has the potential to improve researchers' ability to more specifically document inequalities at varying intersectional positions, and to study the potential individual- and group-level causes that may drive these observed inequalities. A greater and more thoughtful incorporation of intersectionality can promote the creation of evidence that is directly useful in population-level interventions such as policy changes, or that is specific enough to be applicable within the social contexts of affected communities. Copyright © 2014 The Author. Published by Elsevier Ltd.. All rights reserved.

Development, characterization, and modeling of ballistic impact on composite laminates under compressive pre-stress

NASA Astrophysics Data System (ADS)

Kerr-Anderson, Eric

Structural composite laminates were ballistically impacted while under in-plane compressive pre-stress. Residual properties, damage characterization, and energy absorption were compared to determine synergistic effects of in-plane compressive pre-stress and impact velocity. A fixture was developed to apply in-plane compressive loads up to 30 tons to structural composites during an impact event using a single-stage light-gas gun. Observed failure modes included typical conical delamination, the development of an impact initiated shear crack (IISC), and the shear failure of a pre-stressed composite due to impact. It was observed that the compressive failure threshold quadratically decreased in relation to the impact velocity up to velocities that caused partial penetration. For all laminates impacted at velocities causing partial or full penetration up to 350 ms-1, the failure threshold was consistent and used as an experimental normalization. Samples impacted below 65% of the failure threshold witnessed no significant change in damage morphology or residual properties when compared to typical conical delamination. Samples impacted above 65% of the failure threshold witnessed additional damage in the form of a shear crack extending perpendicular to the applied load from the point of impact. The presence of an IISC reduced the residual properties and even caused failure upon impact at extreme combinations. Four failure envelopes have been established as: transient failure, steady state failure, impact initiated shear crack, and conical damage. Boundaries and empirically based equations for residual compressive strength have been developed for each envelope with relation to two E-glass/vinyl ester laminate systems. Many aspects of pre-stressed impact have been individually examined, but there have been no comprehensive examinations of pre-stressed impact. This research has resulted in the exploration and characterization of compressively pre-stressed damage for impact velocities resulting in reflection, partial penetration, and penetration at pre-stress levels resulting in conical damage, shear cracking, and failure.

Boring apparatus capable of boring straight holes

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

Peterson, C.R.

The invention relates to a rock boring assembly for producing a straight hole for use in a drill string above a pilot boring bit of predetermined diameter smaller than the desired final hole size. The boring assembly comprises a small conical boring bit and a larger conical boring, the conical boring bits mounted on lower and upper ends of an enlongated spacer, respectively, and the major effective cutting diameters of each of the conical boring bits being at least 10% greater than the minor effective cutting diameter of the respective bit. The spacer has a cross-section resistant bending and spacesmore » the conical boring bits apart a distance at least 5 times the major cutting diameter of the small conical boring bit, thereby spacing the pivot points provided by the two conical boring bits to limit bodily angular deflection of the assembly and providing a substantial moment arm to resist lateral forces applied to the assembly by the pilot bit and drill string. The spacing between the conical bits is less than about 20 times the major cutting diameter of the lower conical boring bit to enable the spacer to act as a bend-resistant beam to resist angular deflection of the axis of either of the conical boring bits relative to the other when it receives uneven lateral force due to non-uniformity of cutting conditions about the circumference of the bit. Advantageously the boring bits also are self-advancing and feature skewed rollers. 7 claims.« less

Extension of RCC Topological Relations for 3d Complex Objects Components Extracted from 3d LIDAR Point Clouds

NASA Astrophysics Data System (ADS)

Xing, Xu-Feng; Abolfazl Mostafavia, Mir; Wang, Chen

2016-06-01

Topological relations are fundamental for qualitative description, querying and analysis of a 3D scene. Although topological relations for 2D objects have been extensively studied and implemented in GIS applications, their direct extension to 3D is very challenging and they cannot be directly applied to represent relations between components of complex 3D objects represented by 3D B-Rep models in R3. Herein we present an extended Region Connection Calculus (RCC) model to express and formalize topological relations between planar regions for creating 3D model represented by Boundary Representation model in R3. We proposed a new dimension extended 9-Intersection model to represent the basic relations among components of a complex object, including disjoint, meet and intersect. The last element in 3*3 matrix records the details of connection through the common parts of two regions and the intersecting line of two planes. Additionally, this model can deal with the case of planar regions with holes. Finally, the geometric information is transformed into a list of strings consisting of topological relations between two planar regions and detailed connection information. The experiments show that the proposed approach helps to identify topological relations of planar segments of point cloud automatically.

Laser control of reactions of photoswitching functional molecules.

PubMed

Tamura, Hiroyuki; Nanbu, Shinkoh; Ishida, Toshimasa; Nakamura, Hiroki

2006-07-21

Laser control schemes of reactions of photoswitching functional molecules are proposed based on the quantum mechanical wave-packet dynamics and the design of laser parameters. The appropriately designed quadratically chirped laser pulses can achieve nearly complete transitions of wave packet among electronic states. The laser parameters can be optimized by using the Zhu-Nakamura theory of nonadiabatic transition. This method is effective not only for the initial photoexcitation process but also for the pump and dump scheme in the middle of the overall photoswitching process. The effects of momentum of the wave packet crossing a conical intersection on the branching ratio of products have also been clarified. These control schemes mentioned above are successfully applied to the cyclohexadiene/hexatriene photoisomerization (ring-opening) process which is the reaction center of practical photoswitching molecules such as diarylethenes. The overall efficiency of the ring opening can be appreciably increased by using the appropriately designed laser pulses compared to that of the natural photoisomerization without any control schemes.

Electronic-structure and quantum dynamical study of the photochromism of the aromatic Schiff base salicylideneaniline

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

Ortiz-Sanchez, Juan Manuel; Gelabert, Ricard; Moreno, Miquel

2008-12-07

The ultrafast proton transfer dynamics of salicylideneaniline has been theoretically analyzed in the ground and first singlet excited electronic states using density functional theory (DFT) and time-dependent DFT calculations, which predict a ({pi},{pi}*) barrierless excited state intramolecular proton transfer (ESIPT). In addition to this, the photochemistry of salicylideneaniline is experimentally known to present fast depopulation processes of the photoexcited species before and after the proton transfer reaction. Such processes are explained by means of conical intersections between the ground and first singlet ({pi},{pi}*) excited electronic states. The electronic energies obtained by the time-dependent density functional theory formalism have been fittedmore » to a monodimensional potential energy surface in order to perform quantum dynamics study of the processes. Our results show that the proton transfer and deactivation of the photoexcited species before the ESIPT processes are completed within 49.6 and 37.7 fs, respectively, which is in remarkable good agreement with experiments.« less

The vibrational Jahn-Teller effect in E⊗e systems

NASA Astrophysics Data System (ADS)

Thapaliya, Bishnu P.; Dawadi, Mahesh B.; Ziegler, Christopher; Perry, David S.

2015-10-01

The Jahn-Teller theorem is applied in the vibrational context where degenerate high-frequency vibrational states (E) are considered as adiabatic functions of low-frequency vibrational coordinates (e). For CH3CN and Cr(C6H6)(CO)3, the global minimum of the non-degenerate electronic potential energy surface occurs at the C3v geometry, but in CH3OH, the equilibrium geometry is far from the C3v reference geometry. In the former cases, the computed spontaneous Jahn-Teller distortion is exceptionally small. In methanol, the vibrational Jahn-Teller interaction results in the splitting of the degenerate E-type CH stretch into what have been traditionally assigned as the distinct ν2 and ν9 vibrational bands. The ab initio vibrational frequencies are fit precisely by a two-state high-order Jahn-Teller Hamiltonian (Viel and Eisfeld, 2004). The presence of vibrational conical intersections, including 7 for CH3OH, has implications for spectroscopy, for geometric phase, and for ultrafast localized non-adiabatic energy transfer.

Relaxation Mechanisms of 5-Azacytosine.

PubMed

Giussani, Angelo; Merchán, Manuela; Gobbo, João Paulo; Borin, Antonio Carlos

2014-09-09

The photophysics and deactivation pathways of the noncanonical 5-azacytosine nucleobase were studied using the CASPT2//CASSCF protocol. One of the most significant differences with respect to the parent molecule cytosine is the presence of a dark (1)(nNπ*) excited state placed energetically below the bright excited state (1)(ππ*) at the Franck-Condon region. The main photoresponse of the system is a presumably efficient radiationless decay back to the original ground state, mediated by two accessible conical intersections involving a population transfer from the (1)(ππ*) and the (1)(nNπ*) states to the ground state. Therefore, a minor contribution of the triplet states in the photophysics of the system is expected, despite the presence of a deactivation path leading to the lowest (3)(ππ*) triplet state. The global scenario on the photophysics and photochemistry of the 5-azacytosine system gathered on theoretical grounds is consistent with the available experimental data, taking especially into account the low values of the singlet-triplet intersystem crossing and fluorescence quantum yields observed.

Communication: Ab initio study of O{sub 4}H{sup +}: A tracer molecule in the interstellar medium?

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

Xavier, George D.; Bernal-Uruchurtu, Margarita I.; Hernández-Lamoneda, Ramón, E-mail: ramon@uaem.mx

2014-08-28

The structure and energetics of the protonated molecular oxygen dimer calculated via ab initio methods is reported. We find structures that share analogies with the eigen and zundel forms for the protonated water dimer although the symmetrical sharing of the proton is more prevalent. Analysis of different fragmentation channels show charge transfer processes which indicate the presence of conical intersections for various states including the ground state. An accurate estimate for the proton affinity of O{sub 4} leads to a significantly larger value (5.6 eV) than for O{sub 2} (4.4 eV), implying that the reaction H{sub 3}{sup +} + O{submore » 4} → O{sub 4}H{sup +} + H{sub 2} is exothermic by 28 Kcal/mol as opposed to the case of O{sub 2} which is nearly thermoneutral. This opens up the possibility of using O{sub 4}H{sup +} as a tracer molecule for oxygen in the interstellar medium.« less

A roaming wavepacket in the dynamics of electronically excited 2-hydroxypyridine.

PubMed

Poisson, Lionel; Nandi, Dhananjay; Soep, Benoît; Hochlaf, Majdi; Boggio-Pasqua, Martial; Mestdagh, Jean-Michel

2014-01-14

How much time does it take for a wavepacket to roam on a multidimensional potential energy surface? This combined theoretical and pump-probe femtosecond time experiment on 2-hydroxypyridine proposes an answer. Bypassing the well-established transition state and conical intersection relaxation pathways, this molecular system undergoes relaxation into the S1 excited state: the central ring is destabilized by the electronic excitation, within ~100 fs after absorption of the pump photon, then the H-atom bound to oxygen undergoes a roaming behavior when it couples to other degrees of freedom of the molecule. The timescale of the latter process is measured to be ~1.3 ps. Further evolution of the wavepacket is either an oscillation onto the S1 potential or a conversion into the triplet state for timescale larger than ~110 ps. Our work introduces a new tool for the understanding of time-resolved relaxation dynamics applied to large molecules through the roaming dynamics characterized by its strongly delocalized wavepacket on flat molecular potential energy surfaces.

Effect of chemical substitutions on photo-switching properties of 3-hydroxy-picolinic acid studied by ab initio methods

NASA Astrophysics Data System (ADS)

Rode, Michał F.; Sobolewski, Andrzej L.

2014-02-01

Effect of chemical substitutions to the molecular structure of 3-hydroxy-picolinic acid on photo-switching properties of the system operating on excited-state intramolecular double proton transfer (d-ESIPT) process [M. F. Rode and A. L. Sobolewski, Chem. Phys. 409, 41 (2012)] was studied with the aid of electronic structure theory methods. It was shown that simultaneous application of electron-donating and electron-withdrawing substitutions at certain positions of the molecular frame increases the height of the S0-state tautomerization barrier (ensuring thermal stability of isomers) and facilitates a barrierless access to the S1/S0 conical intersection from the Franck-Condon region of the S1 potential-energy surface. Results of study point to the conclusion that the most challenging issue for practical design of a fast molecular photoswitch based on d-ESIPT phenomenon are to ensure a selectivity of optical excitation of a given tautomeric form of the system.

Vibrational and Nonadiabatic Coherence in 2D Electronic Spectroscopy, the Jahn-Teller Effect, and Energy Transfer

NASA Astrophysics Data System (ADS)

Jonas, David M.

2018-04-01

Femtosecond two-dimensional (2D) Fourier transform spectroscopy generates and probes several types of coherence that characterize the couplings between vibrational and electronic motions. These couplings have been studied in molecules with Jahn-Teller conical intersections, pseudo-Jahn-Teller funnels, dimers, molecular aggregates, photosynthetic light harvesting complexes, and photosynthetic reaction centers. All have closely related Hamiltonians and at least two types of vibrations, including one that is decoupled from the electronic dynamics and one that is nonadiabatically coupled. Polarized pulse sequences can often be used to distinguish these types of vibrations. Electronic coherences are rapidly obscured by inhomogeneous dephasing. The longest-lived coherences in these systems arise from delocalized vibrations on the ground electronic state that are enhanced by a nonadiabatic Raman excitation process. These characterize the initial excited-state dynamics. 2D oscillation maps are beginning to isolate the medium lifetime vibronic coherences that report on subsequent stages of the excited-state dynamics.

Accidental degeneracy in k-space, geometrical phase, and the perturbation of π by spin-orbit interactions

NASA Astrophysics Data System (ADS)

Allen, Philip B.; Pickett, Warren E.

2018-06-01

Since closed lines of accidental electronic degeneracies were demonstrated to be possible, even frequent, by Herring in 1937, no further developments arose for eight decades. The earliest report of such a nodal loop in a real material - aluminum - is recounted and elaborated on. Nodal loop semimetals have become a focus of recent activity, with emphasis on other issues. Band degeneracies are, after all, the origin of topological phases in crystalline materials. Spin-orbit interaction lifts accidental band degeneracies, with the resulting spectrum being provided here. The geometric phase γ(C) = ± π for circuits C surrounding a line of such degeneracy cannot survive completely unchanged. The change depends on how the spin is fixed during adiabatic evolution. For spin fixed along the internal spin-orbit field, γ(C) decreases to zero as the circuit collapses around the line of lifted degeneracy. For spin fixed along a perpendicular axis, the conical intersection persists and γ(C) = ± π is unchanged.

Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: Excited-state QM/MM molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Nakayama, Akira; Arai, Gaku; Yamazaki, Shohei; Taketsugu, Tetsuya

2013-12-01

On-the-fly excited-state quantum mechanics/molecular mechanics molecular dynamics (QM/MM-MD) simulations of thymine in aqueous solution are performed to investigate the role of solvent water molecules on the nonradiative deactivation process. The complete active space second-order perturbation theory (CASPT2) method is employed for a thymine molecule as the QM part in order to provide a reliable description of the excited-state potential energies. It is found that, in addition to the previously reported deactivation pathway involving the twisting of the C-C double bond in the pyrimidine ring, another efficient deactivation pathway leading to conical intersections that accompanies the out-of-plane displacement of the carbonyl group is observed in aqueous solution. Decay through this pathway is not observed in the gas phase simulations, and our analysis indicates that the hydrogen bonds with solvent water molecules play a key role in stabilizing the potential energies of thymine in this additional decay pathway.

Photon echo spectroscopy reveals structure-dynamics relationships in carotenoids

NASA Astrophysics Data System (ADS)

Christensson, N.; Polivka, T.; Yartsev, A.; Pullerits, T.

2009-06-01

Based on simultaneous analysis of the frequency-resolved transient grating, peak shift, and echo width signals, we present a model for the third-order optical response of carotenoids including population dynamics and system-bath interactions. Our frequency-resolved photon echo experiments show that the model needs to incorporate the excited-state absorption from both the S2 and the S1 states. We apply our model to analyze the experimental results on astaxanthin and lycopene, aiming to elucidate the relation between structure and system-bath interactions. Our analysis allows us to relate structural motifs to changes in the energy-gap correlation functions. We find that the terminal rings of astaxanthin lead to increased coupling between slow molecular motions and the electronic transition. We also find evidence for stronger coupling to higher frequency overdamped modes in astaxanthin, pointing to the importance of the functional groups in providing coupling to fluctuations influencing the dynamics in the passage through the conical intersection governing the S2-S1 relaxation.

The origin of absorptive features in the two-dimensional electronic spectra of rhodopsin.

PubMed

Farag, Marwa H; Jansen, Thomas L C; Knoester, Jasper

2018-05-09

In rhodopsin, the absorption of a photon causes the isomerization of the 11-cis isomer of the retinal chromophore to its all-trans isomer. This isomerization is known to occur through a conical intersection (CI) and the internal conversion through the CI is known to be vibrationally coherent. Recently measured two-dimensional electronic spectra (2DES) showed dramatic absorptive spectral features at early waiting times associated with the transition through the CI. The common two-state two-mode model Hamiltonian was unable to elucidate the origin of these features. To rationalize the source of these features, we employ a three-state three-mode model Hamiltonian where the hydrogen out-of plane (HOOP) mode and a higher-lying electronic state are included. The 2DES of the retinal chromophore in rhodopsin are calculated and compared with the experiment. Our analysis shows that the source of the observed features in the measured 2DES is the excited state absorption to a higher-lying electronic state and not the HOOP mode.

Geometric phase effects in ultracold hydrogen exchange reactions

NASA Astrophysics Data System (ADS)

Naduvalath, Balakrishnan; Croft, James F. E.; Hazra, Jisha; Kendrick, Brian K.

2017-04-01

Electronically non-adiabatic effects play an important role in many chemical reactions. The geometric phase, also known as the Berry's phase, arises from the adiabatic transport of the electronic wave function around a conical intersection between two electronic potential energy surfaces. It is shown that in ultracold collisions of H and D atoms with vibrationally excited HD, inclusion of the geometric phase leads to constructive and destructive interferences between non-reactive and exchange components of the wave function. This results in strong enhancement or suppression of reactivity depending on the final rovibrational levels of the scattered HD molecules. The effect is illustrated for non-rotating and rotationally excited HD molecules in the v = 4 vibrational level for which the H+HD and D+HD reactions occur through a barrierless path. This work was supported in part by NSF Grant PHY-1505557 (N.B.), ARO MURI Grant No. W911NF-12-1-0476 (N.B.), and DOE LDRD Grant No. 20170221ER (B.K.).

Branching and competition of ultrafast photochemical reactions of cyclooctatriene and bicyclooctadiene

NASA Astrophysics Data System (ADS)

Kosma, Kyriaki; Trushin, Sergei A.; Schmid, Wolfram E.; Fuß, Werner

2015-12-01

The main primary photoproducts of cycloocta-1,3,5-triene (COT) are a strained mono-E isomer, Z,Z-octatetraene (OT, from electrocyclic ring opening) and benzene + ethylene. We investigated the excited-state dynamics of COT by time-resolved mass spectroscopy, probing by near-IR photoionization. Unexpectedly, we found only one reaction channel. We assign it to the pericyclic reactions. Evidence for an early branching between this and the Z-E channel is taken from previous resonance Raman data. This channel confirms previously formulated rules on the excited states involved, the reaction path and driving forces and contributes to their rationalization. Bicyclo[4.2.0]octa-2,4-diene undergoes only two pericyclic reactions: ring opening to OT and cleavage to benzene + ethylene. We investigated it briefly in its equilibrium mixture with COT. The data are consistent with a common path on the excited surfaces. Suggestions are made for structures of conical intersections, and driving forces are considered. All processes were found to be barrierless.

Recent progress in density functional theory

NASA Astrophysics Data System (ADS)

Truhlar, Donald

2014-03-01

Ongoing work involves several areas of density functional theory: new methods for computing electronic excitation energies, including a new way to remove spin contamination in the spin-flip Tamm-Dancoff approximation and a configuration-interaction-corrected Tamm-Dancoff Approximation for treating conical intersections; new ways to treat open-shell states, including a reinterpreted broken-symmetry method and multi-configuration Kohn-Sham theory; a new exchange-correlation functional; new tests of density functional theory against databases for electronic transition energies and molecules and solids containing metal atoms; and applications. A selection of results will be presented. I am grateful to the following collaborators for contributions to the ongoing work: Boris Averkiev, Rebecca Carlson, Laura Fernandez, Laura Gagliardi, Chad Hoyer, Francesc Illas, Miho Isegawa, Shaohong Li, Giovanni Li Manni, Sijie Luo, Dongxia Ma, Remi Maurice, Rubén Means-Pañeda, Roberto Peverati, Nora Planas, Prasenjit Seal, Pragya Verma, Bo Wang, Xuefei Xu, Ke R. Yang, Haoyu Yu, Wenjing Zhang, and Jingjing Zheng. Supported in part by the AFOSR and U.S. DOE.

Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism

DOE PAGES

Filatov, Michael; Liu, Fang; Martínez, Todd J.

2017-07-21

The state-averaged (SA) spin restricted ensemble referenced Kohn-Sham (REKS) method and its state interaction (SI) extension, SI-SA-REKS, enable one to describe correctly the shape of the ground and excited potential energy surfaces of molecules undergoing bond breaking/bond formation reactions including features such as conical intersections crucial for theoretical modeling of non-adiabatic reactions. Until recently, application of the SA-REKS and SI-SA-REKS methods to modeling the dynamics of such reactions was obstructed due to the lack of the analytical energy derivatives. Here, the analytical derivatives of the individual SA-REKS and SI-SA-REKS energies are derived. The final analytic gradient expressions are formulated entirelymore » in terms of traces of matrix products and are presented in the form convenient for implementation in the traditional quantum chemical codes employing basis set expansions of the molecular orbitals. Finally, we will describe the implementation and benchmarking of the derived formalism in a subsequent article of this series.« less

Ultrafast above-threshold dynamics of the radical anion of a prototypical quinone electron-acceptor.

PubMed

Horke, Daniel A; Li, Quansong; Blancafort, Lluís; Verlet, Jan R R

2013-08-01

Quinones feature prominently as electron acceptors in nature. Their electron-transfer reactions are often highly exergonic, for which Marcus theory predicts reduced electron-transfer rates because of a free-energy barrier that occurs in the inverted region. However, the electron-transfer kinetics that involve quinones can appear barrierless. Here, we consider the intrinsic properties of the para-benzoquinone radical anion, which serves as the prototypical electron-transfer reaction product involving a quinone-based acceptor. Using time-resolved photoelectron spectroscopy and ab initio calculations, we show that excitation at 400 and 480 nm yields excited states that are unbound with respect to electron loss. These excited states are shown to decay on a sub-40 fs timescale through a series of conical intersections with lower-lying excited states, ultimately to form the ground anionic state and avoid autodetachment. From an isolated electron-acceptor perspective, this ultrafast stabilization mechanism accounts for the ability of para-benzoquinone to capture and retain electrons.

The geometric phase controls ultracold chemistry

DOE PAGES

Kendrick, B. K.; Hazra, Jisha; Balakrishnan, N.

2015-07-30

In this study, the geometric phase is shown to control the outcome of an ultracold chemical reaction. The control is a direct consequence of the sign change on the interference term between two scattering pathways (direct and looping), which contribute to the reactive collision process in the presence of a conical intersection (point of degeneracy between two Born–Oppenheimer electronic potential energy surfaces). The unique properties of the ultracold energy regime lead to an effective quantization of the scattering phase shift enabling maximum constructive or destructive interference between the two pathways. By taking the O + OH → H + Omore » 2 reaction as an illustrative example, it is shown that inclusion of the geometric phase modifies ultracold reaction rates by nearly two orders of magnitude. Interesting experimental control possibilities include the application of external electric and magnetic fields that might be used to exploit the geometric phase effect reported here and experimentally switch on or off the reactivity.« less

Double Molecular Photoswitch Driven by Light and Collisions

NASA Astrophysics Data System (ADS)

Bull, James N.; Scholz, Michael S.; Carrascosa, Eduardo; da Silva, Gabriel; Bieske, Evan J.

2018-06-01

The shapes of many molecules can be transformed by light or heat. Here we investigate collision- and photon-induced interconversions of E E , E Z , and Z Z isomers of the isolated Congo red (CR) dianion, a double molecular switch containing two - N ═ N - azo groups, each of which can have the E or Z configuration. We find that collisional activation of CR dianions drives a one-way Z Z →E Z →E E cascade towards the lowest-energy isomer, whereas the absorption of a single photon over the 270-600 nm range can switch either azo group from E to Z or Z to E , driving the CR dianion to lower- or higher-energy forms. The experimental results, which are interpreted with the aid of calculated statistical isomerization rates, indicate that photoisomerization of CR in the gas phase involves a passage through conical intersection seams linking the excited and ground state potential energy surfaces rather than through isomerization on the ground state potential energy surface following internal conversion.

Two Approaches of Studying Singularity of Projective Conics

ERIC Educational Resources Information Center

Broyles, Chris; Muller, Lars; Tikoo, Mohan; Wang, Haohao

2010-01-01

The singularity of a projective conic can be determined via the associated matrix to the implicit equation of the projective conic. In this expository article, we will first derive a known result for determining the singularity of a projective conic via the associated matrix. Then we will introduce the concepts of [mu]-basis of the parametric…

Experiment with Conical Pendulum

ERIC Educational Resources Information Center

Tongaonkar, S. S.; Khadse, V. R.

2011-01-01

Conical pendulum is similar to simple pendulum with the difference that the bob, instead of moving back and forth, swings around in a horizontal circle. Thus, in a conical pendulum the bob moves at a constant speed in a circle with the string tracing out a cone. This paper describes an experiment with conical pendulum, with determination of g from…

A Review of Anthropometric Data of German Air Force and United States Air Force Flying Personnel 1967-1968

DTIC Science & Technology

1975-04-01

Circ. Level (r.) 9. Radialn (r.) 10. Lower Arm Circ. Level (r.) 11. Stylion (r.) 12. Base of Hand (r.) 13. -ase of Thumb (r.) 14. Glabella 15. Min...the skin ,rease at the proximal edge of the palm. BASE OF THUMB - the point at which the extended base of the hand line intersects the radial borter...BONE the small bone of the hand just distal to the bend of the wrist or the base of the thumb . NECK POINT the point marking the intersection of the

Conical pitch angle distributions of very low-energy ion fluxes observed by ISEE 1

NASA Technical Reports Server (NTRS)

Horwitz, J. L.; Baugher, C. R.; Chappell, C. R.; Shelley, E. G.; Young, D. T.

1982-01-01

Observations are presented of conical distributions of low-energy ion fluxes from throughout the magnetosphere. The data were provided by the plasma composition experiment (PCE) on ISEE 1. ISEE 1 was launched in October 1977 into a highly elliptical orbit with a 30 deg inclination to the equator and 22.5 earth radii apogee. Particular attention is given to data taken when the instrument was in its thermal plasma mode, sampling ions in the energy per charge range 0-100 eV/e. Attention is given to examples of conical distributions in 0- to 100-eV/e ions, the occurrence of conical distributions of 0- to 100-eV ions in local time-geocentric distance and latitude-geocentric distance coordinates, the cone angles in 0- to 100-eV ion conics, Kp distributions of 0- to 100-eV ion conics, and some compositional aspects of 0- to 100-eV ion conics.

Paving the Way for Greener Highways : Extending Concrete's Service Life Through Multiscale Crack Control

DOT National Transportation Integrated Search

2013-10-21

Today many intersections are operated based on data input from nonintrusive video detection systems. With those systems the video detectors can be easily deployed/modified for different application requirements. This research project is initiated to ...

Morphological record of oxygenic photosynthesis in conical stromatolites.

PubMed

Bosak, Tanja; Liang, Biqing; Sim, Min Sub; Petroff, Alexander P

2009-07-07

Conical stromatolites are thought to be robust indicators of the presence of photosynthetic and phototactic microbes in aquatic environments as early as 3.5 billion years ago. However, phototaxis alone cannot explain the ubiquity of disrupted, curled, and contorted laminae in the crests of many Mesoproterozoic, Paleoproterozoic, and some Archean conical stromatolites. Here, we demonstrate that cyanobacterial production of oxygen in the tips of modern conical aggregates creates contorted laminae and submillimeter-to-millimeter-scale enmeshed bubbles. Similarly sized fossil bubbles and contorted laminae may be present only in the crestal zones of some conical stromatolites 2.7 billion years old or younger. This implies not only that cyanobacteria built Proterozoic conical stromatolites but also that fossil bubbles may constrain the timing of the evolution of oxygenic photosynthesis.

Conical Refraction: new observations and a dual cone model.

PubMed

Sokolovskii, G S; Carnegie, D J; Kalkandjiev, T K; Rafailov, E U

2013-05-06

We propose a paraxial dual-cone model of conical refraction involving the interference of two cones of light behind the exit face of the crystal. The supporting experiment is based on beam selecting elements breaking down the conically refracted beam into two separate hollow cones which are symmetrical with one another. The shape of these cones of light is a product of a 'competition' between the divergence caused by the conical refraction and the convergence due to the focusing by the lens. The developed mathematical description of the conical refraction demonstrates an excellent agreement with experiment.

Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model.

PubMed

Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

2015-10-14

Ammonia adopts sp(3) hybridization (HNH bond angle 108°) whereas the other members of the XH3 series PH3, AsH3, SbH3, and BiH3 instead prefer octahedral bond angles of 90-93°. We use a recently developed general diabatic description for closed-shell chemical reactions, expanded to include Rydberg states, to understand the geometry, spectroscopy and inversion reaction profile of these molecules, fitting its parameters to results from Equation of Motion Coupled-Cluster Singles and Doubles (EOM-CCSD) calculations using large basis sets. Bands observed in the one-photon absorption spectrum of NH3 at 18.3 eV, 30 eV, and 33 eV are reassigned from Rydberg (formally forbidden) double excitations to valence single-excitation resonances. Critical to the analysis is the inclusion of all three electronic states in which two electrons are placed in the lone-pair orbital n and/or the symmetric valence σ* antibonding orbital. An illustrative effective two-state diabatic model is also developed containing just three parameters: the resonance energy driving the high-symmetry planar structure, the reorganization energy opposing it, and HXH bond angle in the absence of resonance. The diabatic orbitals are identified as sp hybrids on X; for the radical cations XH3(+) for which only 2 electronic states and one conical intersection are involved, the principle of orbital following dictates that the bond angle in the absence of resonance is acos(-1/5) = 101.5°. The multiple states and associated multiple conical intersection seams controlling the ground-state structure of XH3 renormalize this to acos[3 sin(2)(2(1/2)atan(1/2))/2 - 1/2] = 86.7°. Depending on the ratio of the resonance energy to the reorganization energy, equilibrium angles can vary from these limiting values up to 120°, and the anomalously large bond angle in NH3 arises because the resonance energy is unexpectedly large. This occurs as the ordering of the lowest Rydberg orbital and the σ* orbital swap, allowing Rydbergization to compresses σ* to significantly increase the resonance energy. Failure of both the traditional and revised versions of the valence-shell electron-pair repulsion (VSEPR) theory to explain the ground-state structures in simple terms is attributed to exclusion of this key physical interaction.

Passive characterization of hydrofracture properties using signals from hydraulic pumps

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

Rector III, J.W.; Dong, Q.; Patzek, T.W.

1999-01-02

Massive hydraulic fracturing is used to enhance production from the low-permeability diatomite fields of Kern County, CA. Although critical for designing injection and recovery well patterns, the in-situ hydraulic fracture geometry is poorly understood. In 1990, Shell conducted an extensive seismic monitoring experiment on several hydrofractures prior to a steam drive pilot to characterize hydrofracture geometry. The seismic data were recorded by cemented downhole geophone arrays in three observation holes (MO-1, MO-2, and MO-3) located near the hydraulic fracture treatment wells. Using lowpass filtering and moveout analysis, events in the geophone recordings are identified as conical shear waves radiating frommore » tube waves traveling down the treatment well. These events appear to be created by the hydraulic pumps, since their amplitudes are correlated with the injection rate and the wellhead pressure. Conical wave amplitudes are related to the tube wave attenuation in the treatment well and to wave-propagation characteristics of the shear component traveling in the earth. During the main fracturing stage, geophones above the fracture zone for wells MO-1 and MO-2 (both roughly along the inferred vertical fracture plane) exhibited conical-wave amplitude increases that are caused by shear wave reflection/scattering off the top of a fracture zone. From changes in the reflection amplitude as a function of depth, we interpret that the fracture zone initially extends along a confined vertical plane at a depth that correlates with many of the microseismic events. Toward the end of the main fracturing stage, the fracture zone extends upward and also extends in width, although we cannot determine the dimensions of the fracture from the reflection amplitudes alone. For all wells, we observe that the reflection (and what we infer to be the initial fracture) begins during a time period where no marked change in fracture pressure or injection rate or slurry concentration is observed. As the main fracturing stage progressed, we observed a significant decrease in amplitude for geophones below the top of the fracture zone. The attenuation was most pronounced for wells MO-1 and MO-2 (along the fracture plane). However, near the end of the main stage, well MO-3 also exhibited a significant amplitude decrease, suggesting the development of a fractured ''process zone'' around the main fracture plane. In addition, well MO-3 also exhibited an amplitude decrease in an interval well below the initial fracture zone. Both the interval and the direction (toward MO-3) correspond with temperature log increases observed during later steam injection.« less

DE 1 and Viking observations associated with electron conical distributions

NASA Technical Reports Server (NTRS)

Menietti, J. D.; Weimer, D. R.; Andre, M.; Eliasson, L.

1994-01-01

Data from the electron detectors on board the Swedish Viking satellite launched during a period of low solar activity and from the Dynamic Explorer (DE) 1 satellite launched during active solar coditions have been examined for the occurrence and location of electron conical distributions and several conclusions can be drawn. First, we note that most of the best examples of electron conics observed by the V-3 experiment onboard Viking occurred in the afternoon sector in the range of magneitc local time 14 hours less than Magnetic Local Time (MLT) less than 18 hours, at midaltitudes in the range 10,000 km less than h less than 13,500 km, with few occurring in the nightside auroral region, a region poorly sampled at altitudes greater than 5000 km. For the Viking data there is an association of electron conics with upper hybrid waves. DE 1 observations made by the high-altitude plasma instrument (HAPI) indicate that electron conics were observed in the midmorning sector and the late evening sector, and as has been reported earlier, the correlation with upper hybird waves was good. The HAPI did not sample the afternoon sector. The electon conics observed on both satellites occurred in the presence of at least a modest (several kilovolts) potential difference beneath the satellite with a maximum energy that was usually, but not always, equal to or greater than the maximum energy of the electron conics. Two independent sets of observations by DE 1 suggest two distinct production mechanisms for electron conics. Examiniation of DE 1 electric field measurements from the plasma wave instrument during the observation of electron conics show simultaneous parallel oscillations in the frequency range of 0.2 Hz less than f less than 0.5 Hz during one and perhaps two of four events examined, and upper hybrid waves were observed on all four events. In addition, recent observations of '90-deg' electron conics associated with auroral kilometric radiation source regions suggest a perpendicular heating mechanism produced by wave-particle interaction. Such distributions may be observed as electron conics at higher altitudes. These results suggest more than one possible source mechanism may be responsible for electron conics.

Understanding Conic Sections Using Alternate Graph Paper

ERIC Educational Resources Information Center

Brown, Elizabeth M.; Jones, Elizabeth

2006-01-01

This article describes two alternative coordinate systems and their use in graphing conic sections. This alternative graph paper helps students explore the idea of eccentricity using the definitions of the conic sections.

Many Mansions: Conceptualizing Translingual Curriculum

ERIC Educational Resources Information Center

Gilmetdinova, Alsu; Burdick, Jake

2016-01-01

This article presents a vision for fostering multilingualism in schools that extends the notion of translanguaging to include the realm of multilingual curriculum theorizing. We locate our analysis at the intersection of multicultural education, multilingual education, and curriculum studies in order to conceptualize language, culture, and…

Generation of attosecond electron packets via conical surface plasmon electron acceleration

PubMed Central

Greig, S. R.; Elezzabi, A. Y.

2016-01-01

We present a method for the generation of high kinetic energy attosecond electron packets via magnetostatic and aperture filtering of conical surface plasmon (SP) accelerated electrons. The conical SP waves are excited by coupling an ultrafast radially polarized laser beam to a conical silica lens coated with an Ag film. Electromagnetic and particle tracking models are employed to characterize the ultrafast electron packets. PMID:26764129

Inversion of the conical Radon transform with vertices on a surface of revolution arising in an application of a Compton camera

NASA Astrophysics Data System (ADS)

Moon, Sunghwan

2017-06-01

A Compton camera has been introduced for use in single photon emission computed tomography to improve the low efficiency of a conventional gamma camera. In general, a Compton camera brings about the conical Radon transform. Here we consider a conical Radon transform with the vertices on a rotation symmetric set with respect to a coordinate axis. We show that this conical Radon transform can be decomposed into two transforms: the spherical sectional transform and the weighted fan beam transform. After finding inversion formulas for these two transforms, we provide an inversion formula for the conical Radon transform.

High amplitude nonlinear acoustic wave driven flow fields in cylindrical and conical resonators.

PubMed

Antao, Dion Savio; Farouk, Bakhtier

2013-08-01

A high fidelity computational fluid dynamic model is used to simulate the flow, pressure, and density fields generated in a cylindrical and a conical resonator by a vibrating end wall/piston producing high-amplitude standing waves. The waves in the conical resonator are found to be shock-less and can generate peak acoustic overpressures that exceed the initial undisturbed pressure by two to three times. A cylindrical (consonant) acoustic resonator has limitations to the output response observed at one end when the opposite end is acoustically excited. In the conical geometry (dissonant acoustic resonator) the linear acoustic input is converted to high energy un-shocked nonlinear acoustic output. The model is validated using past numerical results of standing waves in cylindrical resonators. The nonlinear nature of the harmonic response in the conical resonator system is further investigated for two different working fluids (carbon dioxide and argon) operating at various values of piston amplitude. The high amplitude nonlinear oscillations observed in the conical resonator can potentially enhance the performance of pulse tube thermoacoustic refrigerators and these conical resonators can be used as efficient mixers.

Retractable tool bit having latch type catch mechanism

NASA Technical Reports Server (NTRS)

Voellmer, George (Inventor)

1993-01-01

A retractable tool bit assembly for a tool such as an allen key is presented. The assembly includes one or more spring loaded nestable or telescoping tubular sections together with a catch mechanism for capturing and holding the tool in its retracted position. The catch mechanism consists of a latch mechanism located in a base section and which engages a conically shaped tool head located at the inner end of the tool. The tool head adjoins an eccentric oval type neck portion which extends to a rear lip of the tool head. The latch mechanism releases when the ovular neck portion rotates about the catch members upon actuation of a rotary tool drive motor. When released, all the telescoping sections and the tool extends fully outward to a use position.

The micro conical system: Lessons learned from a successful EVA/robot-compatible mechanism

NASA Technical Reports Server (NTRS)

Gittleman, Mark; Johnston, Alistair

1996-01-01

The Micro Conical System (MCS) is a three-part, multi-purpose mechanical interface system used for acquiring and manipulating masses on-orbit by either extravehicular activity (EVA) or telerobotic means. The three components of the system are the micro conical fitting (MCF), the EVA micro tool (EMCT), and the Robot Micro Conical Tool (RMCT). The MCS was developed and refined over a four-year period. This period culminated with the delivery of 358 Class 1 and Class 2 micro conical fittings for the International Space Station and with its first use in space to handle a 1272 kg (2800 lbm) Spartan satellite (11000 times greater than the MCF mass) during an EVA aboard STS-63 in February, 1995. The micro conical system is the first successful EVA/robot-compatible mechanism to be demonstrated in the external environment aboard the U.S. Space Shuttle.

Vacuum foil insulation system

DOEpatents

Hanson, John P.; Sabolcik, Rudolph E.; Svedberg, Robert C.

1976-11-16

In a multifoil thermal insulation package having a plurality of concentric cylindrical cups, means are provided for reducing heat loss from the penetration region which extends through the cups. At least one cup includes an integral skirt extending from one end of the cup to intersection with the penetration means. Assembly of the insulation package with the skirted cup is facilitated by splitting the cup to allow it to be opened up and fitted around the other cups during assembly.

Efficiently computing and deriving topological relation matrices between complex regions with broad boundaries

NASA Astrophysics Data System (ADS)

Du, Shihong; Guo, Luo; Wang, Qiao; Qin, Qimin

The extended 9-intersection matrix is used to formalize topological relations between uncertain regions while it is designed to satisfy the requirements at a concept level, and to deal with the complex regions with broad boundaries (CBBRs) as a whole without considering their hierarchical structures. In contrast to simple regions with broad boundaries, CBBRs have complex hierarchical structures. Therefore, it is necessary to take into account the complex hierarchical structure and to represent the topological relations between all regions in CBBRs as a relation matrix, rather than using the extended 9-intersection matrix to determine topological relations. In this study, a tree model is first used to represent the intrinsic configuration of CBBRs hierarchically. Then, the reasoning tables are presented for deriving topological relations between child, parent and sibling regions from the relations between two given regions in CBBRs. Finally, based on the reasoning, efficient methods are proposed to compute and derive the topological relation matrix. The proposed methods can be incorporated into spatial databases to facilitate geometric-oriented applications.

Performance of conical abutment (Morse Taper) connection implants: a systematic review.

PubMed

Schmitt, Christian M; Nogueira-Filho, Getulio; Tenenbaum, Howard C; Lai, Jim Yuan; Brito, Carlos; Döring, Hendrik; Nonhoff, Jörg

2014-02-01

In this systematic review, we aimed to compare conical versus nonconical implant-abutment connection systems in terms of their in vitro and in vivo performances. An electronic search was performed using PubMed, Embase, and Medline databases with the logical operators: "dental implant" AND "dental abutment" AND ("conical" OR "taper" OR "cone"). Names of the most common conical implant-abutment connection systems were used as additional key words to detect further data. The search was limited to articles published up to November 2012. Recent publications were also searched manually in order to find any relevant studies that might have been missed using the search criteria noted above. Fifty-two studies met the inclusion criteria and were included in this systematic review. As the data and methods, as well as types of implants used was so heterogeneous, this mitigated against the performance of meta-analysis. In vitro studies indicated that conical and nonconical abutments showed sufficient resistance to maximal bending forces and fatigue loading. However, conical abutments showed superiority in terms of seal performance, microgap formation, torque maintenance, and abutment stability. In vivo studies (human and animal) indicated that conical and nonconical systems are comparable in terms of implant success and survival rates with less marginal bone loss around conical connection implants in most cases. This review indicates that implant systems using a conical implant-abutment connection, provides better results in terms of abutment fit, stability, and seal performance. These design features could lead to improvements over time versus nonconical connection systems. © 2013 Wiley Periodicals, Inc.

Magnetic field homogeneity of a conical coaxial coil pair.

PubMed

Salazar, F J; Nieves, F J; Bayón, A; Gascón, F

2017-09-01

An analytical study of the magnetic field created by a double-conical conducting sheet is presented. The analysis is based on the expansion of the magnetic field in terms of Legendre polynomials. It is demonstrated analytically that the angle of the conical surface that produces a nearly homogeneous magnetic field coincides with that of a pair of loops that fulfills the Helmholtz condition. From the results obtained, we propose an electric circuit formed by pairs of isolated conducting loops tightly wound around a pair of conical surfaces, calculating numerically the magnetic field produced by this system and its heterogeneity. An experimental setup of the proposed circuit was constructed and its magnetic field was measured. The results were compared with those obtained by numerical calculation, finding a good agreement. The numerical results demonstrate a significant improvement in homogeneity in the field of the proposed pair of conical coils compared with that achieved with a simple pair of Helmholtz loops or with a double solenoid. Moreover, a new design of a double pair of conical coils based on Braunbek's four loops is also proposed to achieve greater homogeneity. Regarding homogeneity, the rating of the analyzed configurations from best to worst is as follows: (1) double pair of conical coils, (2) pair of conical coils, (3) Braunbek's four loops, (4) Helmholtz pair, and (5) solenoid pair.

Magnetic field homogeneity of a conical coaxial coil pair

NASA Astrophysics Data System (ADS)

Salazar, F. J.; Nieves, F. J.; Bayón, A.; Gascón, F.

2017-09-01

An analytical study of the magnetic field created by a double-conical conducting sheet is presented. The analysis is based on the expansion of the magnetic field in terms of Legendre polynomials. It is demonstrated analytically that the angle of the conical surface that produces a nearly homogeneous magnetic field coincides with that of a pair of loops that fulfills the Helmholtz condition. From the results obtained, we propose an electric circuit formed by pairs of isolated conducting loops tightly wound around a pair of conical surfaces, calculating numerically the magnetic field produced by this system and its heterogeneity. An experimental setup of the proposed circuit was constructed and its magnetic field was measured. The results were compared with those obtained by numerical calculation, finding a good agreement. The numerical results demonstrate a significant improvement in homogeneity in the field of the proposed pair of conical coils compared with that achieved with a simple pair of Helmholtz loops or with a double solenoid. Moreover, a new design of a double pair of conical coils based on Braunbek's four loops is also proposed to achieve greater homogeneity. Regarding homogeneity, the rating of the analyzed configurations from best to worst is as follows: (1) double pair of conical coils, (2) pair of conical coils, (3) Braunbek's four loops, (4) Helmholtz pair, and (5) solenoid pair.

Axicon based conical resonators with high power copper vapor laser.

PubMed

Singh, Bijendra; Subramaniam, V V; Daultabad, S R; Chakraborty, Ashim

2010-07-01

We report for the first time the performance of axicon based conical resonators (ABCRs) in a copper vapor laser, with novel results. The unstable conical resonator comprising of conical mirror (reflecting axicon) with axicon angle approximately pi/18, cone angle approximately 160 degrees, and a convex mirror of 60 cm radius of curvature was effective in reducing the average beam divergence to approximately 0.15 mrad (approximately 25 fold reduction compared to standard multimode plane-plane cavity) with output power of approximately 31 W. Extraction efficiency of approximately 50%-60% and beam divergence of <1 mrad was achieved in other stable ABCR configurations using flat and concave mirrors with the axicon. This is a significant improvement compared to 4-5 mrad normally observed in conventional stable resonators in copper vapor lasers. The conical resonators with copper vapor laser provide high misalignment tolerance beta approximately 4-5 mrad where beta is the tilt angle of the conical mirror from optimum position responsible for approximately 20% decline in laser power. The depth of focus d was approximately three times larger in case of conical resonator as compared to that of standard spherical unstable resonator under similar beam divergence and focusing conditions.

Kinematics at the intersection of the Garlock and Death Valley fault zones, California: Integration of TM data and field studies

NASA Technical Reports Server (NTRS)

Abrams, Michael; Verosub, Ken; Finnerty, Tony; Brady, Roland

1987-01-01

The Garlock and Death Valley fault zones in SE California are two active strike-slip faults coming together on the east side of the Avawatz Mtns. The kinematics of this intersection, and the possible continuation of either fault zone, are being investigated using a combination of field mapping, and processing and interpretation of remotely sensed image data. Regional and local relationships are derivable from Thematic Mapper data (30 m resolution), including discrimination and relative age dating of alluvial fans, bedrock mapping, and fault mapping. Aircraft data provide higher spatial resolution over more limited areas. Hypotheses being considered are: (1) the Garlock fault extends east of the intersection; (2) the Garlock fault terminates at the intersection and the Death Valley fault continues southeastward; and (3) the Garlock fault has been offset right laterally by the Death Valley fault which continues to the southeast. Preliminary work indicates that the first hypothesis is invalid. From kinematic considerations, image analysis, and field work the third hypothesis is favored. The projected continuation of the Death Valley zone defines the boundary between the Mojave crustal block and the Basin and Range block.

Enumerative Algebraic Geometry of Conics

DTIC Science & Technology

2008-10-01

polynomial defining the conic factors into a product of linear polynomials, then the conic is just the union of two lines. Such a conic is said to be...corresponds to the union of two varieties, so [H ] + [H ] will be the class representing the union of two hyperplanes. But the union of two...sets form a topology, the union S′ = S ∪ [(P5)5 × E] is also closed. Now one great fact about projective varieties is that if we have a projection

The conical stent in coronary artery improves hemodynamics compared with the traditional cylindrical stent.

PubMed

Yu, Yi; Zhou, Yujie; Ma, Qian; Jia, Shuo; Wu, Sijing; Sun, Yan; Liu, Xiaoli; Zhao, Yingxin; Liu, Yuyang; Shi, Dongmei

2017-01-15

This study sought to explore the efficacy of the conical stent implantation in the coronary artery by comparing the effects of cylindrical and conical stents on wall shear stress (WSS) and velocity of flow and fractional flow reserve (FFR). The traditional cylindrical stent currently used in the percutaneous coronary intervention (PCI) has a consistent diameter, which does not match the physiological change of the coronary artery. On the contrary, as a new patent, the conical stent with tapering lumen is consistent with the physiological change of vascular diameter. However, the effect of the conical stent implantation on the coronary hemodynamics remains unclear. The coronary artery, artery stenosis and two stent models were established by Solidworks software. All models were imported into the computational fluid dynamics (CFD) software ANSYS ICEM-CFD to establish the fluid model. After the boundary conditions were set, CFD analysis was proceeded to compare the effects of two stent implantation on the change of WSS, velocity of flow and FFR. Hemodynamic indexes including FFR, blood flow velocity distribution (BVD) and WSS were improved by either the cylindrical or the conical stent implantation. However, after the conical stent implantation, the change of FFR seemed to be slower and more homogenous; the blood flow velocity was more appropriate without any obvious blood stagnation and direction changes; the WSS after the conical stent implantation was uniform from the proximal to distal side of the stent. Compared with the cylindrical stent, the conical stent implantation in the coronary artery can make the changes of vascular hemodynamic more closer to the physiological condition, which can reduce the incidence of intra-stent restenosis and thrombosis, thus making it more suitable for PCI therapy. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Conical Euler analysis and active roll suppression for unsteady vortical flows about rolling delta wings

NASA Technical Reports Server (NTRS)

Lee-Rausch, Elizabeth M.; Batina, John T.

1993-01-01

A conical Euler code was developed to study unsteady vortex-dominated flows about rolling, highly swept delta wings undergoing either forced motions or free-to-roll motions that include active roll suppression. The flow solver of the code involves a multistage, Runge-Kutta time-stepping scheme that uses a cell-centered, finite-volume, spatial discretization of the Euler equations on an unstructured grid of triangles. The code allows for the additional analysis of the free to-roll case by simultaneously integrating in time the rigid-body equation of motion with the governing flow equations. Results are presented for a delta wing with a 75 deg swept, sharp leading edge at a free-stream Mach number of 1.2 and at 10 deg, 20 deg, and 30 deg angle of attack alpha. At the lower angles of attack (10 and 20 deg), forced-harmonic analyses indicate that the rolling-moment coefficients provide a positive damping, which is verified by free-to-roll calculations. In contrast, at the higher angle of attack (30 deg), a forced-harmonic analysis indicates that the rolling-moment coefficient provides negative damping at the small roll amplitudes. A free-to-roll calculation for this case produces an initially divergent response, but as the amplitude of motion grows with time, the response transitions to a wing-rock type of limit cycle oscillation, which is characteristic of highly swept delta wings. This limit cycle oscillation may be actively suppressed through the use of a rate-feedback control law and antisymmetrically deflected leading-edge flaps. Descriptions of the conical Euler flow solver and the free-to roll analysis are included in this report. Results are presented that demonstrate how the systematic analysis of the forced response of the delta wing can be used to predict the stable, neutrally stable, and unstable free response of the delta wing. These results also give insight into the flow physics associated with unsteady vortical flows about delta wings undergoing forced motions and free-to-roll motions, including the active suppression of the wing-rock type phenomenon. The conical Euler methodology developed is directly extend able to three-dimensional calculations.

Conical twist fields and null polygonal Wilson loops

NASA Astrophysics Data System (ADS)

Castro-Alvaredo, Olalla A.; Doyon, Benjamin; Fioravanti, Davide

2018-06-01

Using an extension of the concept of twist field in QFT to space-time (external) symmetries, we study conical twist fields in two-dimensional integrable QFT. These create conical singularities of arbitrary excess angle. We show that, upon appropriate identification between the excess angle and the number of sheets, they have the same conformal dimension as branch-point twist fields commonly used to represent partition functions on Riemann surfaces, and that both fields have closely related form factors. However, we show that conical twist fields are truly different from branch-point twist fields. They generate different operator product expansions (short distance expansions) and form factor expansions (large distance expansions). In fact, we verify in free field theories, by re-summing form factors, that the conical twist fields operator product expansions are correctly reproduced. We propose that conical twist fields are the correct fields in order to understand null polygonal Wilson loops/gluon scattering amplitudes of planar maximally supersymmetric Yang-Mills theory.

Conic Sector Analysis of Hybrid Control Systems. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Thompson, P. M.

1982-01-01

A hybrid control system contains an analog plant and a hybrid (or sampled-data) compensator. In this thesis a new conic sector is determined which is constructive and can be used to: (1) determine closed loop stability, (2) analyze robustness with respect to modelling uncertainties, (3) analyze steady state response to commands, and (4) select the sample rate. The use of conic sectors allows the designer to treat hybrid control systems as though they were analog control systems. The center of the conic sector can be used as a rigorous linear time invariant approximation of the hybrid control system, and the radius places a bound on the errors of this approximation. The hybrid feedback system can be multivariable, and the sampler is assumed to be synchronous. Algorithms to compute the conic sector are presented. Several examples demonstrate how the conic sector analysis techniques are applied. Extensions to single loop multirate hybrid feedback systems are presented. Further extensions are proposed for multiloop multirate hybrid feedback system and for single rate systems with asynchronous sampling.

Conical O-ring seal

DOEpatents

Chalfant, Jr., Gordon G.

1984-01-01

A shipping container for radioactive or other hazardous materials which has a conical-shaped closure containing grooves in the conical surface thereof and an O-ring seal incorporated in each of such grooves. The closure and seal provide a much stronger, tighter and compact containment than with a conventional flanged joint.

Conical O-ring seal

DOEpatents

Chalfant, G.G. Jr.

A shipping container for radioactive or other hazardous materials has a conical-shaped closure containing grooves in the conical surface thereof and an O-ring seal incorporated in each of such grooves. The closure and seal provide a much stronger, tighter and compact containment than with a conventional flanged joint.

Conical seat shut off valve

NASA Technical Reports Server (NTRS)

Farner, Bruce R. (Inventor)

2012-01-01

A valve includes a housing defining a bore having an inlet and extending along a longitudinal axis. A head is attached to the housing and defines a head passage having an outlet. A piston is disposed within the bore and includes a piston passage extending through the piston along the longitudinal axis. The piston is moveable between a closed position in which a sealing end of the piston abuts a seat of the head to close fluid communication through the piston passage and an open position in which the sealing end of the piston is axially spaced along the longitudinal axis from the seat of the head to permit fluid communication through the piston passage between the inlet and the outlet. The housing defines an equalizing chamber in fluid communication with the head passage for damping movement of the piston.

Conical Pendulum--Linearization Analyses

ERIC Educational Resources Information Center

Dean, Kevin; Mathew, Jyothi

2016-01-01

A theoretical analysis is presented, showing the derivations of seven different linearization equations for the conical pendulum period "T", as a function of radial and angular parameters. Experimental data obtained over a large range of fixed conical pendulum lengths (0.435 m-2.130 m) are plotted with the theoretical lines and…

Laser cutting and drilling with zero conicity

NASA Astrophysics Data System (ADS)

Martin, Paul-Etienne; Estival, Sébastien; Dijoux, Mathieu; Laygue, Pierre; Kupisiewicz, Axel; Braunschweig, Robert

2017-02-01

This paper focuses on femtosecond laser cutting and drilling using a patent pending technology for suppressing the conicity generated by the ablation saturation. We will show that a common scanning system can be used thanks to this technology with a conicity suppression on a scanning field of 20x20mm.

Comparative Measurements of Total Temperature in a Supersonic Turbulent Boundary Layer Using a Conical Equilibrium and Combined Temperature-Pressure Probe

DTIC Science & Technology

1974-07-01

AD/A-002 982 COMPARATIVE MEASUREMENTS CF TOTAL TEMPERATURE IN A SUPERSONIC TURBULENT BOUNDARY LAYER USING A CONICAL EQUILIB- RIUM AND COMBINED...SUPERSONIC TURBULENT BOUNDARY LAYER USING A CONICAL EQUILIORIUM AND COMBINED TEMPERATURE-PRESSURE PROBE H.L.P. Vowt R.E. L" 0H.U. M.i July 1974 NAVAL...1 ~~o iotaPRO eig ature In A Supersonic Turbulent Boundary ____________ Layer Using A Conical Equilibrium and 6. 111111ORWING OR. 0111001117,~t

General theory of conical flows and its application to supersonic aerodynamics

NASA Technical Reports Server (NTRS)

Germain, Paul

1955-01-01

Points treated in this report are: homogeneous flows, the general study of conical flows with infinitesimal cone angles, the numerical or analogous methods for the study of flows flattened in one direction, and a certain number of results. A thorough consideration of the applications on conical flows and demonstration of how one may solve within the scope of linear theory, by combinations of conical flows, the general problems of the supersonic wing, taking into account dihedral and sweepback, and also fuselage and control surface effects.

Non-lead hollow point bullet

DOEpatents

Vaughn, Norman L.; Lowden, Richard A.

2003-04-15

The non-lead hollow point bullet of the instant invention comprises a mixed construction slug further comprising, a monolithic metal insert having a tapered (preferred conical) hollow point tip and a tapered (preferred conical) tail protrusion, and an unsintered powdered metal composite core in tandem alignment with the insert. The core has a hollow tapered (preferred conical) cavity tip portion coupled with the tapered (preferred conical) tail protrusion on the insert. An open tip jacket envelops at least a portion of the insert and the core. The jacket is swaged at the open tip.

Streamwise vorticity in a turbine rotor with conical endwalls

NASA Astrophysics Data System (ADS)

Kost, Friedrich

1993-04-01

To investigate the spatial flow structure caused by sweep and dihedral effects in turbomachinery blade rows, detailed measurements were conducted in a windtunnel for rotating annular cascades. The special configuration consisted of a turbine rotor equipped with straight blades, a conical hub, and a conical casing with a cone half angle of 30 deg. Numerous flow data were obtained from surface pressure distributions at seven radial blade sections and from laser velocimetry upstream, downstream, and inside the rotor. It is shown that large deviations from an axisymmetric surface exist in conical flow. The conical flow gives rise to the production of streamwise vorticity which results in increased flow losses. It is furthermore shown that the secondary flow structure is mainly determined by the rotation of the turbine.

Idealized digital models for conical reed instruments, with focus on the internal pressure waveform.

PubMed

Kergomard, J; Guillemain, P; Silva, F; Karkar, S

2016-02-01

Two models for the generation of self-oscillations of reed conical woodwinds are presented. The models use the fewest parameters (of either the resonator or the exciter), whose influence can be quickly explored. The formulation extends iterated maps obtained for lossless cylindrical pipes without reed dynamics. It uses spherical wave variables in idealized resonators, with one parameter more than for cylinders: the missing length of the cone. The mouthpiece volume equals that of the missing part of the cone, and is implemented as either a cylindrical pipe (first model) or a lumped element (second model). Only the first model adds a length parameter for the mouthpiece and leads to the solving of an implicit equation. For the second model, any shape of nonlinear characteristic can be directly considered. The complex characteristic impedance for spherical waves requires sampling times smaller than a round trip in the resonator. The convergence of the two models is shown when the length of the cylindrical mouthpiece tends to zero. The waveform is in semi-quantitative agreement with experiment. It is concluded that the oscillations of the positive episode of the mouthpiece pressure are related to the length of the missing part, not to the reed dynamics.

Polarimetric Signatures of Initiating Convection During MC3E

NASA Technical Reports Server (NTRS)

Emory, Amber

2012-01-01

One of the goals of the Mid-latitude Continental Convective Clouds Experiment (MC3E) field campaign was to provide constraints for space-based rainfall retrieval algorithms over land. This study used datasets collected during the 2011 field campaign to combine radiometer and ground-based radar polarimetric retrievals in order to better understand hydrometeor type, habit and distribution for initiating continental convection. Cross-track and conically scanning nadir views from the Conical Scanning Millimeter-wave Imaging Radiometer (CoSMIR) were compared with ground-based polarimetric radar retrievals along the ER-2 flight track. Polarimetric signatures for both airborne radiometers and ground-based radars were well co-located with deep convection to relate radiometric signatures with low-level polarimetric radar data for hydrometeor identification and diameter estimation. For the time period of study, Z(sub DR) values indicated no presence of hail at the surface. However, the Z(sub DR) column extended well above the melting level into the mixed phase region, suggesting a possible source of frozen drop embryos for the future formation of hail. The results shown from this study contribute ground truth datasets for GPM PR algorithm development for convective events, which is an improvement upon previous stratiform precipitation centered framework.

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

Marchetti, Barbara; Karsili, Tolga N. V.; Ashfold, Michael N. R., E-mail: mike.ashfold@bristol.ac.uk

Velocity map imaging methods, with a new and improved ion optics design, have been used to explore the near ultraviolet photodissociation dynamics of gas phase 2-bromo- and 2-iodothiophene molecules. In both cases, the ground (X) and spin-orbit excited (X*) (where X = Br, I) atom products formed at the longest excitation wavelengths are found to recoil with fast, anisotropic velocity distributions, consistent with prompt C–X bond fission following excitation via a transition whose dipole moment is aligned parallel to the breaking bond. Upon tuning to shorter wavelengths, this fast component fades and is progressively replaced by a slower, isotropic recoilmore » distribution. Complementary electronic structure calculations provide a plausible explanation for this switch in fragmentation behaviour—namely, the opening of a rival C–S bond extension pathway to a region of conical intersection with the ground state potential energy surface. The resulting ground state molecules are formed with more than sufficient internal energy to sample the configuration space associated with several parent isomers and to dissociate to yield X atom products in tandem with both cyclic and ring-opened partner fragments.« less

A quantum dynamics study of the benzopyran ring opening guided by laser pulses

NASA Astrophysics Data System (ADS)

Saab, Mohamad; Doriol, Loïc Joubert; Lasorne, Benjamin; Guérin, Stéphane; Gatti, Fabien

2014-10-01

The ring-opening photoisomerization of benzopyran, which occurs via a photochemical route involving a conical intersection, has been studied with quantum dynamics calculations using the multi-configuration time-dependent Hartree method (MCTDH). We introduce a mechanistic strategy to control the conversion of benzopyran to merocyanine with laser pulses. We use a six-dimensional model developed in a previous work for the potential energy surfaces (PES) based on an extension of the vibronic-coupling Hamiltonian model (diabatization method by ansatz), which depends on the most active degrees of freedom. The main objective of these quantum dynamics simulations is to provide a set of strategies that could help experimentalists to control the photoreactivity vs. photostability ratio (selectivity). In this work we present: (i) a pump-dump technique used to control the photostability, (ii) a two-step strategy to enhance the reactivity of the system: first, a pure vibrational excitation in the electronic ground state that prepares the system and, second, an ultraviolet excitation that brings the system to the first adiabatic electronic state; (iii) finally the effect of a non-resonant pulse (Stark effect) on the dynamics.

Cn(n=2-4): current status

NASA Astrophysics Data System (ADS)

Varandas, A. J. C.; Rocha, C. M. R.

2018-03-01

The major aspects of the C2, C3 and C4 elemental carbon clusters are surveyed. For C2, a brief analysis of its current status is presented. Regarding C3, the most recent results obtained in our group are reviewed with emphasis on modelling its potential energy surface which is particularly complicated due to the presence of multiple conical intersections. As for C4, the most stable isomeric forms of both triplet and singlet spin states and their possible interconversion pathways are examined afresh by means of accurate ab initio calculations. The main strategies for modelling the ground triplet C4 potential are also discussed. Starting from a truncated cluster expansion and a previously reported DMBE form for C3, an approximate four-body term is calibrated from the ab initio energies. The final six-dimensional global DMBE form so obtained reproduces all known topographical aspects while providing an accurate description of the C4 linear-rhombic isomerization pathway. It is therefore commended for both spectroscopic and reaction dynamics studies. This article is part of the theme issue `Modern theoretical chemistry'.

Ring-breaking electron attachment to uracil: following bond dissociations via evolving resonances.

PubMed

Gianturco, Franco A; Sebastianelli, F; Lucchese, R R; Baccarelli, I; Sanna, N

2008-05-07

Calculations are carried out at various distinct energies to obtain both elastic cross sections and S-matrix resonance indicators (poles) from a quantum treatment of the electron scattering from gas-phase uracil. The low-energy region confirms the presence of pi(*) resonances as revealed by earlier calculations and experiments which are compared with the present findings. They turn out to be little affected by bond deformation, while the transient negative ions (TNIs) associated with sigma(*) resonances in the higher energy region ( approximately 8 eV) indeed show that ring deformations which allow vibrational redistribution of the excess electron energy into the molecular target strongly affect these shape resonances: They therefore evolve along different dissociative pathways and stabilize different fragment anions. The calculations further show that the occurrence of conical intersections between sigma(*) and pi(*)-type potential energy surfaces (real parts) is a very likely mechanism responsible for energy transfers between different TNIs. The excess electron wavefunctions for such scattering states, once mapped over the molecular space, provide nanoscopic reasons for the selective breaking of different bonds in the ring region.

Rydberg aggregates

NASA Astrophysics Data System (ADS)

Wüster, S.; Rost, J.-M.

2018-02-01

We review Rydberg aggregates, assemblies of a few Rydberg atoms exhibiting energy transport through collective eigenstates, considering isolated atoms or assemblies embedded within clouds of cold ground-state atoms. We classify Rydberg aggregates, and provide an overview of their possible applications as quantum simulators for phenomena from chemical or biological physics. Our main focus is on flexible Rydberg aggregates, in which atomic motion is an essential feature. In these, simultaneous control over Rydberg-Rydberg interactions, external trapping and electronic energies, allows Born-Oppenheimer surfaces for the motion of the entire aggregate to be tailored as desired. This is illustrated with theory proposals towards the demonstration of joint motion and excitation transport, conical intersections and non-adiabatic effects. Additional flexibility for quantum simulations is enabled by the use of dressed dipole-dipole interactions or the embedding of the aggregate in a cold gas or Bose-Einstein condensate environment. Finally we provide some guidance regarding the parameter regimes that are most suitable for the realization of either static or flexible Rydberg aggregates based on Li or Rb atoms. The current status of experimental progress towards enabling Rydberg aggregates is also reviewed.

Holographic studies of shock waves within transonic fan rotors

NASA Technical Reports Server (NTRS)

Benser, W. A.; Bailey, E. E.; Gelder, T. F.

1973-01-01

Pulsed laser holographic interferometry has been applied to the detection of shock patterns in the outer span regions of high tip speed transonic rotors. The first holographic approach used ruby laser light reflected from a portion of the centerbody just ahead of the rotor. These holograms showed the bow wave patterns upstream of the rotor and the shock patterns just inside the blade row near the tip. Much of the region of interest was in the shadow of the blade leading edge and could not be visualized. The second holographic approach, on a different rotor, used light transmitted diagonally across the inlet annulus past the centerbody. This approach gave a more extensive view of the region bounded by the blade leading and trailing edges, by the part span shroud and by the blade tip. These holograms showed the passage shock emanating from the blade leading edge and a moderately strong conical shock originating at the intersection of the part span shroud leading edge and the blade suction surface. Reasonable details of the shock patterns were obtained from holograms which were made without extensive rig modifications.

Control Mechanisms of Photoisomerization in Protonated Schiff Bases.

PubMed

Vuković, Lela; Burmeister, Carl F; Král, Petr; Groenhof, Gerrit

2013-03-21

We performed ab initio excited-state molecular dynamics simulations of a gas-phase photoexcited protonated Schiff base (C1-N2═C3-C4═C5-C6) to search for control mechanisms of its photoisomerization. The excited molecule twists by ∼90° around either the N2C3 bond or the C4C5 bond and relaxes to the ground electronic state through a conical intersection with either a trans or cis outcome. We show that a large initial distortion of several dihedral angles and a specific normal vibrational mode combining pyramidalization and double-bond twisting can lead to a preferential rotation of atoms around the C4C5 bond. We also show that selective pretwisting of several dihedral angles in the initial ground state thermal ensemble (by analogy to a protein pocket) can significantly increase the fraction of photoreactive (cis → trans) trajectories. We demonstrate that new ensembles with higher degrees of control over the photoisomerization reaction can be obtained by a computational directed evolution approach on the ensembles of molecules with the pretwisted geometries.

Initial state-specific photodissociation dynamics of pyrrole via 1 π σ ∗/ S 0 conical intersection initiated with optimally controlled UV-laser pulses

NASA Astrophysics Data System (ADS)

Nandipati, K. R.; Kanakati, Arun Kumar; Singh, H.; Lan, Z.; Mahapatra, S.

2017-09-01

Optimal initiation of quantum dynamics of N-H photodissociation of pyrrole on the S0-1πσ∗(1A2) coupled electronic states by UV-laser pulses in an effort to guide the subsequent dynamics to dissociation limits is studied theoretically. Specifically, the task of designing optimal laser pulses that act on initial vibrational states of the system for an effective UV-photodissociation is considered by employing optimal control theory. The associated control mechanism(s) for the initial state dependent photodissociation dynamics of pyrrole in the presence of control pulses is examined and discussed in detail. The initial conditions determine implicitly the variation in the dissociation probabilities for the two channels, upon interaction with the field. The optimal pulse corresponds to the objective fixed as maximization of overall reactive flux subject to constraints of reasonable fluence and quantum dynamics. The simple optimal pulses obtained by the use of genetic algorithm based optimization are worth an experimental implementation given the experimental relevance of πσ∗-photochemistry in recent times.

Photodissociation dynamics in the first absorption band of pyrrole. II. Photofragment distributions for the 1A2(π σ* ) ←X˜ 1A1(π π ) transition

NASA Astrophysics Data System (ADS)

Picconi, David; Grebenshchikov, Sergy Yu.

2018-03-01

The analysis of the total kinetic energy release (TKER) of the photofragments pyrrolyl + H-atom formed in the photodissociation of pyrrole in the low-lying state 1A2(πσ*) is presented. The TKER distributions contain complementary and often more precise information on the fragmentation process than the broad diffuse absorption spectra. The distributions are calculated quantum mechanically for the diabatic state 1A2(πσ*) either isolated or coupled to the ground electronic state at an exit channel conical intersection. The calculations use the novel ab initio quasi-diabatic potential energy matrix constructed in the work of Picconi and Grebenshchikov [J. Chem. Phys. 148, 104103 (2018)]. The approximate overlap integral-based adiabatic mapping approach is introduced with which the quantum mechanical TKER distributions can be efficiently and accurately reproduced. Finally, the calculated TKERs are compared with the experimental results. The main features of the measured vibrationally resolved distributions are reproduced, and the spectral peaks are assigned and interpreted in detail.

Fusion of Ultraviolet-Visible and Infrared Transient Absorption Spectroscopy Data to Model Ultrafast Photoisomerization.

PubMed

Debus, Bruno; Orio, Maylis; Rehault, Julien; Burdzinski, Gotard; Ruckebusch, Cyril; Sliwa, Michel

2017-08-03

Ultrafast photoisomerization reactions generally start at a higher excited state with excess of internal vibrational energy and occur via conical intersections. This leads to ultrafast dynamics which are difficult to investigate with a single transient absorption spectroscopy technique, be it in the ultraviolet-visible (UV-vis) or infrared (IR) domain. On one hand, the information available in the UV-vis domain is limited as only slight spectral changes are observed for different isomers. On the other hand, the interpretation of vibrational spectra is strongly hindered by intramolecular relaxation and vibrational cooling. These limitations can be circumvented by fusing UV-vis and IR transient absorption spectroscopy data in a multiset multivariate curve resolution analysis. We apply this approach to describe the spectrodynamics of the ultrafast cis-trans photoisomerization around the C-N double bond observed for aromatic Schiff bases. Twisted intermediate states could be elucidated, and isomerization was shown to occur through a continuous complete rotation. More broadly, data fusion can be used to rationalize a vast range of ultrafast photoisomerization processes of interest in photochemistry.

Excited-state intramolecular proton transfer and photoswitching in hydroxyphenyl-imidazopyridine derivatives: A theoretical study.

PubMed

Omidyan, Reza; Iravani, Maryam

2016-11-14

The MP2/CC2 and CASSCF theoretical approaches have been employed to determine the excited state proton transfer and photophysical nature of the four organic compounds, having the main frame of hydroxyphenyl-imidzaopyridine (HPIP). The nitrogen insertion effect, in addition to amine (-NH 2 ) substitution has been investigated extensively by following the transition energies and deactivation pathways of resulted HPIP derivatives. It has been predicted that the excited state intramolecular proton transfer with or without small barrier is the most important feature of these compounds. Also, for all of the considered HPIP derivatives, a conical intersection (CI) between ground and the S 1 excited state has been predicted. The strong non-adiabatic coupling in the CI (S 1 /S 0 ), drives the system back to the ground state in which the proton may either return to the phenoxy unit and thus close the photocycle, or the system can continue the twisting motion that results in formation of a γ-photochromic species. This latter species can be responsible for photochromism of HPIP derivative systems.

Excited-state intramolecular proton transfer and photoswitching in hydroxyphenyl-imidazopyridine derivatives: A theoretical study

NASA Astrophysics Data System (ADS)

Omidyan, Reza; Iravani, Maryam

2016-11-01

The MP2/CC2 and CASSCF theoretical approaches have been employed to determine the excited state proton transfer and photophysical nature of the four organic compounds, having the main frame of hydroxyphenyl-imidzaopyridine (HPIP). The nitrogen insertion effect, in addition to amine (-NH2) substitution has been investigated extensively by following the transition energies and deactivation pathways of resulted HPIP derivatives. It has been predicted that the excited state intramolecular proton transfer with or without small barrier is the most important feature of these compounds. Also, for all of the considered HPIP derivatives, a conical intersection (CI) between ground and the S1 excited state has been predicted. The strong non-adiabatic coupling in the CI (S1/S0), drives the system back to the ground state in which the proton may either return to the phenoxy unit and thus close the photocycle, or the system can continue the twisting motion that results in formation of a γ-photochromic species. This latter species can be responsible for photochromism of HPIP derivative systems.

Nonadiabatic effects in electronic and nuclear dynamics

PubMed Central

Bircher, Martin P.; Liberatore, Elisa; Browning, Nicholas J.; Brickel, Sebastian; Hofmann, Cornelia; Patoz, Aurélien; Unke, Oliver T.; Zimmermann, Tomáš; Chergui, Majed; Hamm, Peter; Keller, Ursula; Meuwly, Markus; Woerner, Hans-Jakob; Vaníček, Jiří; Rothlisberger, Ursula

2018-01-01

Due to their very nature, ultrafast phenomena are often accompanied by the occurrence of nonadiabatic effects. From a theoretical perspective, the treatment of nonadiabatic processes makes it necessary to go beyond the (quasi) static picture provided by the time-independent Schrödinger equation within the Born-Oppenheimer approximation and to find ways to tackle instead the full time-dependent electronic and nuclear quantum problem. In this review, we give an overview of different nonadiabatic processes that manifest themselves in electronic and nuclear dynamics ranging from the nonadiabatic phenomena taking place during tunnel ionization of atoms in strong laser fields to the radiationless relaxation through conical intersections and the nonadiabatic coupling of vibrational modes and discuss the computational approaches that have been developed to describe such phenomena. These methods range from the full solution of the combined nuclear-electronic quantum problem to a hierarchy of semiclassical approaches and even purely classical frameworks. The power of these simulation tools is illustrated by representative applications and the direct confrontation with experimental measurements performed in the National Centre of Competence for Molecular Ultrafast Science and Technology. PMID:29376108

State selectivity and dynamics in dissociative electron attachment to CF₃I revealed through velocity slice imaging.

PubMed

Ómarsson, Frímann H; Mason, Nigel J; Krishnakumar, E; Ingólfsson, Oddur

2014-11-03

In light of its substantially more environmentally friendly nature, CF3I is currently being considered as a replacement for the highly potent global-warming gas CF4, which is used extensively in plasma processing. In this context, we have studied the electron-driven dissociation of CF3I to form CF3(-) and I, and we compare this process to the corresponding photolysis channel. By using the velocity slice imaging (VSI) technique we can visualize the complete dynamics of this process and show that electron-driven dissociation proceeds from the same initial parent state as the corresponding photolysis process. However, in contrast to photolysis, which leads nearly exclusively to the (2)P(1/2) excited state of iodine, electron-induced dissociation leads predominantly to the (2)P(3/2) ground state. We believe that the changed spin state of the negative ion allows an adiabatic dissociation through a conical intersection, whereas this path is efficiently repressed by a required spin flip in the photolysis process. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Experimental and ab initio characterization of HC3N+ vibronic structure. II. High-resolution VUV PFI-ZEKE spectroscopy.

PubMed

Gans, Bérenger; Lamarre, Nicolas; Broquier, Michel; Liévin, Jacques; Boyé-Péronne, Séverine

2016-12-21

Vacuum-ultraviolet pulsed-field-ionization zero-kinetic-energy photoelectron spectra of X + Π2←XΣ+1 and B + Π2←XΣ+1 transitions of the HC 3 14 N and HC 3 15 N isotopologues of cyanoacetylene have been recorded. The resolution of the photoelectron spectra allowed us to resolve the vibrational structures and the spin-orbit splittings in the cation. Accurate values of the adiabatic ionization potentials of the two isotopologues (E I /hc(HC 3 14 N)=93 909(2) cm -1 and E I /hc(HC 3 15 N)=93 912(2) cm -1 ), the vibrational frequencies of the ν 2 , ν 6 , and ν 7 vibrational modes, and the spin-orbit coupling constant (A SO = -44(2) cm -1 ) of the X + Π2 cationic ground state have been derived from the measurements. Using ab initio calculations, the unexpected structure of the B + Π2←XΣ+1 transition is tentatively attributed to a conical intersection between the A + and B + electronic states of the cation.

Role of infrasound pressure waves in atherosclerotic plaque rupture: a theoretical approach.

PubMed

Tsatsaris, Athanasios; Koukounaris, Efstathios; Motsakos, Theodoros; Perrea, Despina

2007-01-01

To investigate the role of infrasound aortic pressure waves (IPW) in atherosclerotic plaque rupture. Atherosclerotic plaques have been simulated partly, in two dimensions, as being short or long Conical Intersections (CIS), that is to say elliptic, parabolic or hyperbolic surfaces. Consequently, the course and reflection of the generated aortic pressure wave (infrasound domain-less than 20Hz) has been examined around the simulated plaques. The incidence of IPW on plaque surface results both in reflection and "refraction" of the wave. The IPW course within tissue, seems to be enhanced by high Cu-level presence at these areas according to recent evidence (US2003000388213). The "refracted", derived wave travels through plaque tissue and is eventually accumulated to the foci of the respective CIS-plaque geometry. The foci location within or underneath atheroma declares zones where infrasound energy is mostly absorbed. This process, among other mechanisms may contribute to plaque rupture through the development of local hemorrhage and inflammation in foci areas. In future, detection of foci areas and repair (i.e. via Laser Healing Microtechnique) may attenuate atherosclerotic plaque rupture behavior.

"Conical Hut": A Basic Form of House Types in Timor Island

NASA Astrophysics Data System (ADS)

Chen, Y. R.; Lim, Y. L.; Wang, M. H.; Chen, C. Y.

2015-08-01

Timor Island situates in the southeast end of Southeast Asia. The island accommodates many ethnic groups, which produce many diverse house types. As visiting East Timor in 2012 and Timor Island in 2014, we found the "Pair- House Type" widely spread over Timor Island. Uma Lulik (holy house), accommodating the ancestry soul, fireplace and elder's bed, and Uma Tidor (house for sleep), containing living, sleeping and working space, compose the pair-house. The research team visited 14 ethnic groups and their houses, some of which were measured and drawn into 3D models as back to Taiwan. Uma Tidors of each ethnic group are quite similar with rectangular volume and hip roof, however, one of the fourteen ethnic groups can build cylinder houses for Uma Tidor. Uma Luliks of different ethnic groups are diversified and special. One group of the Uma Luliks shows a rectangular or square volume sheltered by a hip roof. The other group of Uma Luliks presents a non-specific volume under a conical roof, that we called the "conical hut". Seven ethnic groups, Atoni, Weimua, Makassae, Mambai, Bunaq, Kemak and Bekais, have built "conical huts" for the use of Uma Lulik. People of the seven ethnic groups can construct a reasonable structural system to support the conical roof, and take good advantage of the space under the conical roof to meet their sacred needs and everyday life. "Conical Hut" may be regarded as the basic form of the house types adopted by the seven ethnic groups. It contains the basic spatial limits and the formal properties that the construction systems have to follow. Based on the concise rules of the basic form, people of each ethnic group use their talents, skills and building materials to generate variations of "conical hut", which are different in house scale, spatial layout, construction system and form. The "conical huts" contain the consistency that all the huts come from the basic form, meanwhile, they also present the diversification that each conical hut has differed. "Consistent but diversified", is one of the most interesting issues in typological study that we can observe in Timorese houses.

Boomerang flap reconstruction for the breast.

PubMed

Baumholtz, Michael A; Al-Shunnar, Buthainah M; Dabb, Richard W

2002-07-01

The boomerang-shaped latissimus dorsi musculocutaneous flap for breast reconstruction offers a stable platform for breast reconstruction. It allows for maximal aesthetic results with minimal complications. The authors describe a skin paddle to obtain a larger volume than either the traditional elliptical skin paddle or the extended latissimus flap. There are three specific advantages to the boomerang design: large volume, conical shape (often lacking in the traditional skin paddle), and an acceptable donor scar. Thirty-eight flaps were performed. No reconstruction interfered with patient's ongoing oncological regimen. The most common complication was seroma, which is consistent with other latissimus reconstructions.

Thermodynamics of Accelerating Black Holes.

PubMed

Appels, Michael; Gregory, Ruth; Kubizňák, David

2016-09-23

We address a long-standing problem of describing the thermodynamics of an accelerating black hole. We derive a standard first law of black hole thermodynamics, with the usual identification of entropy proportional to the area of the event horizon-even though the event horizon contains a conical singularity. This result not only extends the applicability of black hole thermodynamics to realms previously not anticipated, it also opens a possibility for studying novel properties of an important class of exact radiative solutions of Einstein equations describing accelerated objects. We discuss the thermodynamic volume, stability, and phase structure of these black holes.

Calibration Plans for the Global Precipitation Measurement (GPM)

NASA Technical Reports Server (NTRS)

Bidwell, S. W.; Flaming, G. M.; Adams, W. J.; Everett, D. F.; Mendelsohn, C. R.; Smith, E. A.; Turk, J.

2002-01-01

The Global Precipitation Measurement (GPM) is an international effort led by the National Aeronautics and Space Administration (NASA) of the U.S.A. and the National Space Development Agency of Japan (NASDA) for the purpose of improving research into the global water and energy cycle. GPM will improve climate, weather, and hydrological forecasts through more frequent and more accurate measurement of precipitation world-wide. Comprised of U.S. domestic and international partners, GPM will incorporate and assimilate data streams from many spacecraft with varied orbital characteristics and instrument capabilities. Two of the satellites will be provided directly by GPM, the core satellite and a constellation member. The core satellite, at the heart of GPM, is scheduled for launch in November 2007. The core will carry a conical scanning microwave radiometer, the GPM Microwave Imager (GMI), and a two-frequency cross-track-scanning radar, the Dual-frequency Precipitation Radar (DPR). The passive microwave channels and the two radar frequencies of the core are carefully chosen for investigating the varying character of precipitation over ocean and land, and from the tropics to the high-latitudes. The DPR will enable microphysical characterization and three-dimensional profiling of precipitation. The GPM-provided constellation spacecraft will carry a GMI radiometer identical to that on the core spacecraft. This paper presents calibration plans for the GPM, including on-board instrument calibration, external calibration methods, and the role of ground validation. Particular emphasis is on plans for inter-satellite calibration of the GPM constellation. With its Unique instrument capabilities, the core spacecraft will serve as a calibration transfer standard to the GPM constellation. In particular the Dual-frequency Precipitation Radar aboard the core will check the accuracy of retrievals from the GMI radiometer and will enable improvement of the radiometer retrievals. Observational intersections of the core with the constellation spacecraft are essential in applying this technique to the member satellites. Information from core spacecraft retrievals during intersection events will be transferred to the constellation radiometer instruments in the form of improved calibration and, with experience, improved radiometric algorithms. In preparation for the transfer standard technique, comparisons using the Tropical Rainfall Measuring Mission (TRMM) with sun-synchronous radiometers have been conducted. Ongoing research involves study of critical variables in the inter-comparison, such as correlation with spatial-temporal separation of intersection events, frequency of intersection events, variable azimuth look angles, and variable resolution cells for the various sensors.

Effective light absorption and its enhancement factor for silicon nanowire-based solar cell.

PubMed

Duan, Zhiqiang; Li, Meicheng; Mwenya, Trevor; Fu, Pengfei; Li, Yingfeng; Song, Dandan

2016-01-01

Although nanowire (NW) antireflection coating can enhance light trapping capability, which is generally used in crystal silicon (CS) based solar cells, whether it can improve light absorption in the CS body depends on the NW geometrical shape and their geometrical parameters. In order to conveniently compare with the bare silicon, two enhancement factors E(T) and E(A) are defined and introduced to quantitatively evaluate the efficient light trapping capability of NW antireflective layer and the effective light absorption capability of CS body. Five different shapes (cylindrical, truncated conical, convex conical, conical, and concave conical) of silicon NW arrays arranged in a square are studied, and the theoretical results indicate that excellent light trapping does not mean more light can be absorbed in the CS body. The convex conical NW has the best light trapping, but the concave conical NW has the best effective light absorption. Furthermore, if the cross section of silicon NW is changed into a square, both light trapping and effective light absorption are enhanced, and the Eiffel Tower shaped NW arrays have optimal effective light absorption.

Conical scan impact study. Volume 2: Small local user data processing facility. [multispectral band scanner design alternatives for earth resources data

NASA Technical Reports Server (NTRS)

Ebert, D. H.; Chase, P. E.; Dye, J.; Fahline, W. C.; Johnson, R. H.

1973-01-01

The impact of a conical scan versus a linear scan multispectral scanner (MSS) instrument on a small local-user data processing facility was studied. User data requirements were examined to determine the unique system rquirements for a low cost ground system (LCGS) compatible with the Earth Observatory Satellite (EOS) system. Candidate concepts were defined for the LCGS and preliminary designs were developed for selected concepts. The impact of a conical scan MSS versus a linear scan MSS was evaluated for the selected concepts. It was concluded that there are valid user requirements for the LCGS and, as a result of these requirements, the impact of the conical scanner is minimal, although some new hardware development for the LCGS is necessary to handle conical scan data.

Universal Scaling of Robust Thermal Hot Spot and Ionic Current Enhancement by Focused Ohmic Heating in a Conic Nanopore

NASA Astrophysics Data System (ADS)

Pan, Zehao; Wang, Ceming; Li, Meng; Chang, Hsueh-Chia

2016-09-01

A stable nanoscale thermal hot spot, with temperature approaching 100 °C , is shown to be sustained by localized Ohmic heating of a focused electric field at the tip of a slender conic nanopore. The self-similar (length-independent) conic geometry allows us to match the singular heat source at the tip to the singular radial heat loss from the slender cone to obtain a self-similar steady temperature profile along the cone and the resulting ionic current conductance enhancement due to viscosity reduction. The universal scaling, which depends only on a single dimensionless parameter Z , collapses the measured conductance data and computed temperature profiles in ion-track conic nanopores and conic nanopipettes. The collapsed numerical data reveal universal values for the hot-spot location and temperature in an aqueous electrolyte.

Universal Scaling of Robust Thermal Hot Spot and Ionic Current Enhancement by Focused Ohmic Heating in a Conic Nanopore.

PubMed

Pan, Zehao; Wang, Ceming; Li, Meng; Chang, Hsueh-Chia

2016-09-23

A stable nanoscale thermal hot spot, with temperature approaching 100 °C, is shown to be sustained by localized Ohmic heating of a focused electric field at the tip of a slender conic nanopore. The self-similar (length-independent) conic geometry allows us to match the singular heat source at the tip to the singular radial heat loss from the slender cone to obtain a self-similar steady temperature profile along the cone and the resulting ionic current conductance enhancement due to viscosity reduction. The universal scaling, which depends only on a single dimensionless parameter Z, collapses the measured conductance data and computed temperature profiles in ion-track conic nanopores and conic nanopipettes. The collapsed numerical data reveal universal values for the hot-spot location and temperature in an aqueous electrolyte.

Analysis of fluid flow and solute transport through a single fracture with variable apertures intersecting a canister: Comparison between fractal and Gaussian fractures

NASA Astrophysics Data System (ADS)

Liu, L.; Neretnieks, I.

Canisters with spent nuclear fuel will be deposited in fractured crystalline rock in the Swedish concept for a final repository. The fractures intersect the canister holes at different angles and they have variable apertures and therefore locally varying flowrates. Our previous model with fractures with a constant aperture and a 90° intersection angle is now extended to arbitrary intersection angles and stochastically variable apertures. It is shown that the previous basic model can be simply amended to account for these effects. More importantly, it has been found that the distributions of the volumetric and the equivalent flow rates are all close to the Normal for both fractal and Gaussian fractures, with the mean of the distribution of the volumetric flow rate being determined solely by the hydraulic aperture, and that of the equivalent flow rate being determined by the mechanical aperture. Moreover, the standard deviation of the volumetric flow rates of the many realizations increases with increasing roughness and spatial correlation length of the aperture field, and so does that of the equivalent flow rates. Thus, two simple statistical relations can be developed to describe the stochastic properties of fluid flow and solute transport through a single fracture with spatially variable apertures. This obviates, then, the need to simulate each fracture that intersects a canister in great detail, and allows the use of complex fractures also in very large fracture network models used in performance assessment.

New analysis strategies for micro aspheric lens metrology

NASA Astrophysics Data System (ADS)

Gugsa, Solomon Abebe

Effective characterization of an aspheric micro lens is critical for understanding and improving processing in micro-optic manufacturing. Since most microlenses are plano-convex, where the convex geometry is a conic surface, current practice is often limited to obtaining an estimate of the lens conic constant, which average out the surface geometry that departs from an exact conic surface and any addition surface irregularities. We have developed a comprehensive approach of estimating the best fit conic and its uncertainty, and in addition propose an alternative analysis that focuses on surface errors rather than best-fit conic constant. We describe our new analysis strategy based on the two most dominant micro lens metrology methods in use today, namely, scanning white light interferometry (SWLI) and phase shifting interferometry (PSI). We estimate several parameters from the measurement. The major uncertainty contributors for SWLI are the estimates of base radius of curvature, the aperture of the lens, the sag of the lens, noise in the measurement, and the center of the lens. In the case of PSI the dominant uncertainty contributors are noise in the measurement, the radius of curvature, and the aperture. Our best-fit conic procedure uses least squares minimization to extract a best-fit conic value, which is then subjected to a Monte Carlo analysis to capture combined uncertainty. In our surface errors analysis procedure, we consider the surface errors as the difference between the measured geometry and the best-fit conic surface or as the difference between the measured geometry and the design specification for the lens. We focus on a Zernike polynomial description of the surface error, and again a Monte Carlo analysis is used to estimate a combined uncertainty, which in this case is an uncertainty for each Zernike coefficient. Our approach also allows us to investigate the effect of individual uncertainty parameters and measurement noise on both the best-fit conic constant analysis and the surface errors analysis, and compare the individual contributions to the overall uncertainty.

A new twist in the photophysics of the GFP chromophore: a volume-conserving molecular torsion couple† †Electronic supplementary information (ESI) available: Synthetic methods and characterization; fluorescence up-conversion data; additional computational details; Cartesian coordinates of key structures; photochemical isomerization data; data for the anion of I. See DOI: 10.1039/c7sc04091a

PubMed Central

Conyard, Jamie; Heisler, Ismael A.; Chan, Yohan; Bulman Page, Philip C.

2018-01-01

The simple structure of the chromophore of the green fluorescent protein (GFP), a phenol and an imidazolone ring linked by a methyne bridge, supports an exceptionally diverse range of excited state phenomena. Here we describe experimentally and theoretically the photochemistry of a novel sterically crowded nonplanar derivative of the GFP chromophore. It undergoes an excited state isomerization reaction accompanied by an exceptionally fast (sub 100 fs) excited state decay. The decay dynamics are essentially independent of solvent polarity and viscosity. Excited state structural dynamics are probed by high level quantum chemical calculations revealing that the fast decay is due to a conical intersection characterized by a twist of the rings and pyramidalization of the methyne bridge carbon. The intersection can be accessed without a barrier from the pre-twisted Franck–Condon structure, and the lack of viscosity dependence is due to the fact that the rings twist in the same direction, giving rise to a volume-conserving decay coordinate. Moreover, the rotation of the phenyl, methyl and imidazolone groups is coupled in the sterically crowded structure, with the methyl group translating the rotation of one ring to the next. As a consequence, the excited state dynamics can be viewed as a torsional couple, where the absorbed photon energy leads to conversion of the out-of-plane orientation from one ring to the other in a volume conserving fashion. A similar modification of the range of methyne dyes may provide a new family of devices for molecular machines, specifically torsional couples. PMID:29675225

Free-space optical polarization demultiplexing and multiplexing by means of conical refraction.

PubMed

Turpin, Alex; Loiko, Yurii; Kalkandjiev, Todor K; Mompart, Jordi

2012-10-15

Polarization demultiplexing and multiplexing by means of conical refraction is proposed to increase the channel capacity for free-space optical communication applications. The proposed technique is based on the forward-backward optical transform occurring when a light beam propagates consecutively along the optic axes of two identical biaxial crystals with opposite orientations of their conical refraction characteristic vectors. We present an experimental proof of usefulness of the conical refraction demultiplexing and multiplexing technique by increasing in one order of magnitude the channel capacity at optical frequencies in a propagation distance of 4 m.

Conical-scan tracking with the 64-m-diameter antenna at goldstone

NASA Technical Reports Server (NTRS)

Ohlson, J. E.; Reid, M. S.

1976-01-01

The theory and experimental work which demonstrated the feasibility of conical-scan tracking with a 64 m diameter paraboloid antenna is documented. The purpose of this scheme is to actively track spacecraft and radio sources continuously with an accuracy superior to that obtained by manual correction of the computer driven pointing. The conical-scan implementation gives increased tracking accuracy with X-band spacecraft signals, as demonstrated in the Mariner Venus/Mercury 1973 mission. Also, the high accuracy and ease of measurement with conical-scan tracking allow evaluation of systematic and random antenna tracking errors.

Soft tissue modelling with conical springs.

PubMed

Omar, Nadzeri; Zhong, Yongmin; Jazar, Reza N; Subic, Aleksandar; Smith, Julian; Shirinzadeh, Bijan

2015-01-01

This paper presents a new method for real-time modelling soft tissue deformation. It improves the traditional mass-spring model with conical springs to deal with nonlinear mechanical behaviours of soft tissues. A conical spring model is developed to predict soft tissue deformation with reference to deformation patterns. The model parameters are formulated according to tissue deformation patterns and the nonlinear behaviours of soft tissues are modelled with the stiffness variation of conical spring. Experimental results show that the proposed method can describe different tissue deformation patterns using one single equation and also exhibit the typical mechanical behaviours of soft tissues.

Marginalized identities, discrimination burden, and mental health: Empirical exploration of an interpersonal-level approach to modeling intersectionality

PubMed Central

Seng, Julia S; Lopez, William D; Sperlich, Mickey; Hamama, Lydia; Meldrum, Caroline D Reed

2012-01-01

Intersectionality is a term used to describe the intersecting effects of race, class, gender, and other marginalizing characteristics that contribute to social identity and affect health. Adverse health effects are thought to occur via social processes including discrimination and structural inequalities (i.e., reduced opportunities for education and income). Although intersectionality has been well-described conceptually, approaches to modeling it in quantitative studies of health outcomes are still emerging. Strategies to date have focused on modeling demographic characteristics as proxies for structural inequality. Our objective was to extend these methodological efforts by modeling intersectionality across three levels: structural, contextual, and interpersonal, consistent with a social-ecological framework. We conducted a secondary analysis of a database that included two components of a widely used survey instrument, the Everyday Discrimination Scale. We operationalized a meso- or interpersonal-level of intersectionality using two variables, the frequency score of discrimination experiences and the sum of characteristics listed as reasons for these (i.e., the person’s race, ethnicity, gender, sexual orientation, nationality, religion, disability or pregnancy status, or physical appearance). We controlled for two structural inequality factors (low education, poverty) and three contextual factors (high crime neighborhood, racial minority status, and trauma exposures). The outcome variables we modeled were posttraumatic stress disorder symptoms and a quality of life index score. We used data from 619 women who completed the Everyday Discrimination Scale for a perinatal study in the U.S. state of Michigan. Statistical results indicated that the two interpersonal-level variables (i.e., number of marginalized identities, frequency of discrimination) explained 15% of variance in posttraumatic stress symptoms and 13% of variance in quality of life scores, improving the predictive value of the models over those using structural inequality and contextual factors alone. This study’s results point to instrument development ideas to improve the statistical modeling of intersectionality in health and social science research. PMID:23089613

Marginalized identities, discrimination burden, and mental health: empirical exploration of an interpersonal-level approach to modeling intersectionality.

PubMed

Seng, Julia S; Lopez, William D; Sperlich, Mickey; Hamama, Lydia; Reed Meldrum, Caroline D

2012-12-01

Intersectionality is a term used to describe the intersecting effects of race, class, gender, and other marginalizing characteristics that contribute to social identity and affect health. Adverse health effects are thought to occur via social processes including discrimination and structural inequalities (i.e., reduced opportunities for education and income). Although intersectionality has been well-described conceptually, approaches to modeling it in quantitative studies of health outcomes are still emerging. Strategies to date have focused on modeling demographic characteristics as proxies for structural inequality. Our objective was to extend these methodological efforts by modeling intersectionality across three levels: structural, contextual, and interpersonal, consistent with a social-ecological framework. We conducted a secondary analysis of a database that included two components of a widely used survey instrument, the Everyday Discrimination Scale. We operationalized a meso- or interpersonal-level of intersectionality using two variables, the frequency score of discrimination experiences and the sum of characteristics listed as reasons for these (i.e., the person's race, ethnicity, gender, sexual orientation, nationality, religion, disability or pregnancy status, or physical appearance). We controlled for two structural inequality factors (low education, poverty) and three contextual factors (high crime neighborhood, racial minority status, and trauma exposures). The outcome variables we modeled were posttraumatic stress disorder symptoms and a quality of life index score. We used data from 619 women who completed the Everyday Discrimination Scale for a perinatal study in the U.S. state of Michigan. Statistical results indicated that the two interpersonal-level variables (i.e., number of marginalized identities, frequency of discrimination) explained 15% of variance in posttraumatic stress symptoms and 13% of variance in quality of life scores, improving the predictive value of the models over those using structural inequality and contextual factors alone. This study's results point to instrument development ideas to improve the statistical modeling of intersectionality in health and social science research. Copyright © 2012 Elsevier Ltd. All rights reserved.

Robust Seismic Normal Modes Computation in Radial Earth Models and A Novel Classification Based on Intersection Points of Waveguides

NASA Astrophysics Data System (ADS)

Ye, J.; Shi, J.; De Hoop, M. V.

2017-12-01

We develop a robust algorithm to compute seismic normal modes in a spherically symmetric, non-rotating Earth. A well-known problem is the cross-contamination of modes near "intersections" of dispersion curves for separate waveguides. Our novel computational approach completely avoids artificial degeneracies by guaranteeing orthonormality among the eigenfunctions. We extend Wiggins' and Buland's work, and reformulate the Sturm-Liouville problem as a generalized eigenvalue problem with the Rayleigh-Ritz Galerkin method. A special projection operator incorporating the gravity terms proposed by de Hoop and a displacement/pressure formulation are utilized in the fluid outer core to project out the essential spectrum. Moreover, the weak variational form enables us to achieve high accuracy across the solid-fluid boundary, especially for Stoneley modes, which have exponentially decaying behavior. We also employ the mixed finite element technique to avoid spurious pressure modes arising from discretization schemes and a numerical inf-sup test is performed following Bathe's work. In addition, the self-gravitation terms are reformulated to avoid computations outside the Earth, thanks to the domain decomposition technique. Our package enables us to study the physical properties of intersection points of waveguides. According to Okal's classification theory, the group velocities should be continuous within a branch of the same mode family. However, we have found that there will be a small "bump" near intersection points, which is consistent with Miropol'sky's observation. In fact, we can loosely regard Earth's surface and the CMB as independent waveguides. For those modes that are far from the intersection points, their eigenfunctions are localized in the corresponding waveguides. However, those that are close to intersection points will have physical features of both waveguides, which means they cannot be classified in either family. Our results improve on Okal's classification, demonstrating that dispersion curves from independent waveguides should be considered to break at intersection points.

Pressure vessel having continuous sidewall

NASA Technical Reports Server (NTRS)

Simon, Xavier D. (Inventor); Barackman, Victor J. (Inventor)

2011-01-01

A spacecraft pressure vessel has a tub member. A sidewall member is coupled to the tub member so that a bottom section of the sidewall member extends from an attachment intersection with the tub member and away from the tub member. The bottom section of the sidewall member receives and transfers a load through the sidewall member.

Narrative, Imaginary Play, Art, and Self: Intersecting Worlds

ERIC Educational Resources Information Center

Ahn, Jiryung; Filipenko, Margot

2007-01-01

This study documented the ways in which the spontaneous narratives of a focus group of young children reflected the ways in which these children constructed meaning about their world and their place in it. Participants were six kindergartners who engaged in extended episodes of imaginary, dramatic play and produced complex descriptive narratives…

An Examination of the Role of Emotions in Antiracist Pedagogy: Implications, Scholarship, and Practices

ERIC Educational Resources Information Center

Grosland, Tanetha J.

2013-01-01

Tanetha Grosland's goal is to inform and extend the current knowledge base concerning the intersection of antiracist pedagogy and emotions, and its implications for reconceptualizing such pedagogy. Therefore, she begins by addressing some fundamental theoretical claims about antiracist education. Then utilizing two sources to contextualize…

Existence of standard models of conic fibrations over non-algebraically-closed fields

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

Avilov, A A

2014-12-31

We prove an analogue of Sarkisov's theorem on the existence of a standard model of a conic fibration over an algebraically closed field of characteristic different from two for three-dimensional conic fibrations over an arbitrary field of characteristic zero with an action of a finite group. Bibliography: 16 titles.

Tapering Timbers: Finding the Volume of Conical Frustums

ERIC Educational Resources Information Center

Jones, Dustin L.; Coleman, Max

2012-01-01

Throughout history, humans have developed and refined methods of measuring. For the volumes of some common shapes, they have derived formulas. One such formula is that for the volume of a conical frustum. The conical frustum is not usually on a short list of common geometric shapes, but students encounter it in their everyday experience. In the…

Randomized intubation with polyurethane or conical cuffs to prevent pneumonia in ventilated patients.

PubMed

Philippart, François; Gaudry, Stéphane; Quinquis, Laurent; Lau, Nicolas; Ouanes, Islem; Touati, Samia; Nguyen, Jean Claude; Branger, Catherine; Faibis, Frédéric; Mastouri, Maha; Forceville, Xavier; Abroug, Fekri; Ricard, Jean Damien; Grabar, Sophie; Misset, Benoît

2015-03-15

The occurrence of ventilator-associated pneumonia (VAP) is linked to the aspiration of contaminated pharyngeal secretions around the endotracheal tube. Tubes with cuffs made of polyurethane rather than polyvinyl chloride or with a conical rather than a cylindrical shape increase tracheal sealing. To test whether using polyurethane and/or conical cuffs reduces tracheal colonization and VAP in patients with acute respiratory failure. We conducted a multicenter, prospective, open-label, randomized study in four parallel groups in four intensive care units between 2010 and 2012. A cohort of 621 patients with expected ventilation longer than 2 days was included at intubation with a cuff composed of cylindrical polyvinyl chloride (n = 148), cylindrical polyurethane (n = 143), conical polyvinyl chloride (n = 150), or conical polyurethane (n = 162). We used Kaplan-Meier estimates and log-rank tests to compare times to events. After excluding 17 patients who secondarily refused participation or had met an exclusion criterion, 604 were included in the intention-to-treat analysis. Cumulative tracheal colonization greater than 10(3) cfu/ml at Day 2 was as follows (median [interquartile range]): cylindrical polyvinyl chloride, 0.66 (0.58-0.74); cylindrical polyurethane, 0.61 (0.53-0.70); conical polyvinyl chloride, 0.67 (0.60-0.76); and conical polyurethane, 0.62 (0.55-0.70) (P = 0.55). VAP developed in 77 patients (14.4%), and postextubational stridor developed in 28 patients (6.4%) (P = 0.20 and 0.28 between groups, respectively). Among patients requiring mechanical ventilation, polyurethane and/or conically shaped cuffs were not superior to conventional cuffs in preventing tracheal colonization and VAP. Clinical trial registered with clinicaltrials.gov (NCT01114022).

Universal Scaling of Robust Thermal Hot Spot and Ionic Current Enhancement by Focused Ohmic Heating in a Conic Nanopore

PubMed Central

Pan, Zehao; Wang, Ceming; Li, Meng; Chang, Hsueh-Chia

2017-01-01

A stable nanoscale thermal hot spot, with temperature approaching 100 °C, is shown to be sustained by localized Ohmic heating of a focused electric field at the tip of a slender conic nanopore. The self-similar (length-independent) conic geometry allows us to match the singular heat source at the tip to the singular radial heat loss from the slender cone to obtain a self-similar steady temperature profile along the cone and the resulting ionic current conductance enhancement due to viscosity reduction. The universal scaling, which depends only on a single dimensionless parameter Z, collapses the measured conductance data and computed temperature profiles in ion-track conic nanopores and conic nanopipettes. The collapsed numerical data reveal universal values for the hot-spot location and temperature in an aqueous electrolyte. PMID:27715110

Spherical means of solutions of partial differential equations in a conical region

NASA Technical Reports Server (NTRS)

Ting, L.

1975-01-01

The spherical means of the solutions of a linear partial differential equation Lu = f in a conical region are studied. The conical region is bounded by a surface generated by curvilinear xi lines and by two truncating xi surfaces. The spherical mean is the average of u over a constant xi surface. Conditions on the linear differential operator, L, and on the orthogonal coordinates xi, eta, and zeta are established so that the problem for the determination of the spherical mean of the solution subjected to the appropriate boundary and initial conditions can be reduced to a problem with only one space variable. Conditions are then established so that the spherical mean of the solution in one conical region will be proportional to that of a known solution in another conical region. Applications to various problems of mathematical physics and their physical interpretations are presented.

A Specific Construction of a Conic from an Ellipse

ERIC Educational Resources Information Center

Lee, J. Todd

2004-01-01

The interesting construction of a conic from an ellipse given by Manuel Santos-Trigo is evaluated. The validity of the conclusion that the locus is a conic section, the nature of which is determined in a simple way by the location of the variable point R relative to its center point O and the major vertices of the ellipse are proved.

Study on Effects of The Shape of Cavitator on Supercavitation Flow Field Characteristics

NASA Astrophysics Data System (ADS)

Wang, Rui; Dang, Jianjun; Yao, Zhong

2018-03-01

The cavitator is the key part of the nose of the vehicle to induce the formation of supercavity, which has an important influence in the cavity formation rate, cavity shape and cavity stability. To study the influence of the shape on the supercavitation flew field characteristics, the cavity characteristics and the resistance characteristics of different shapes of cavitator under different working conditions are obtained by combining technical methods of numerical simulation and experimental research in water tunnel. The simulation results are contrast and analyzed with the test results. The analysis results show that : in terms of the cavity size, the inverted-conic cavitator can form the biggest cavity size, followed by the disk cavitator, and the truncated-conic cavitator is the least; in terms of the cavity formation speed, the inverted-conic cavitator has the fastest cavity formation speed, then is the truncated-conic cavitator, and the disk cavitator is the least; in terms of the drag characteristic, the truncated-conic cavitator has the maximum coefficient, disk cavitator is the next, the inverted-conic cavitator is the minimal. The research conclusion can provide reference and basis for the head shape design of supercavitating underwater ordnance and the design of hydrodynamic layout.

On the origin of jets from disc-accreting magnetized stars

NASA Astrophysics Data System (ADS)

Lovelace, Richard V. E.; Romanova, Marina M.; Lii, Patrick; Dyda, Sergei

2014-09-01

A brief review of the origin of jets from disc-accreting rotating magnetized stars is given. In most models, the interior of the disc is characterized by a turbulent viscosity and magnetic diffusivity ("alpha" discs) whereas the coronal region outside the disc is treated using ideal magnetohydrodynamics (MHD). Extensive MHD simulations have established the occurrence of long-lasting outflows in the case of both slowly and rapidly rotating stars. (1) Slowly rotating stars exhibit a new type of outflow, conical winds. Conical winds are generated when stellar magnetic flux is bunched up by the inward motion of the accretion disc. Near their region of origin, the winds have a thin conical shell shape with half opening angle of ˜30°. At large distances, their toroidal magnetic field collimates the outflow forming current carrying, matter dominated jets. These winds are predominantly magnetically and not centrifugally driven. About 10-30% of the disc matter from the inner disc is launched in the conical wind. Conical winds may be responsible for episodic as well as long lasting outflows in different types of stars. (2) Rapidly rotating stars in the "propeller regime" exhibit two-component outflows. One component is similar to the matter dominated conical wind, where a large fraction of the disc matter may be ejected in this regime. The second component is a high-velocity, low-density magnetically dominated axial jet where matter flows along the open polar field lines of the star. The axial jet has a mass flux of about 10% that of the conical wind, but its energy flux, due to the Poynting flux, can be as large as for the conical wind. The jet's magnetically dominated angular momentum flux causes the star to spin down rapidly. Propeller-driven outflows may be responsible for protostellar jets and their rapid spin-down. When the artificial requirement of symmetry about the equatorial plane is dropped, the conical winds are found to come alternately from one side of the disc and then the other, even for the case where the stellar magnetic field is a centered axisymmetric dipole. Recent MHD simulations of disc accretion to rotating stars in the propeller regime have been done with no turbulent viscosity and no diffusivity. The strong turbulence observed is due to the magneto-rotational instability. This turbulence drives accretion in the disc and leads to episodic conical winds and jets.

Impact of gas backing pressure and geometry of conical nozzle on the formation of methane clusters in supersonic jets.

PubMed

Lu, Haiyang; Chen, Guanglong; Ni, Guoquan; Li, Ruxin; Xu, Zhizhan

2010-01-14

We present an experimental investigation of the dependence of the production of large methane clusters on the cluster source conditions. The clusters were produced at room temperature through supersonic expansion of methane gas at the backing pressures P(0) ranging from 10 to 84 bar using five conical nozzles of different geometries. The cluster size was characterized by Rayleigh scattering measurements and calibrated with Coulomb explosion of the clusters at P(0) = 44 bar subjected to an ultraintense laser pulse. A quantitative evaluation of the performance of the conical nozzles against the nozzle geometry and the backing pressure was made by introducing a parameter delta. Differ from the idealized case where the performance of the conical nozzle can be described by the equivalent sonic nozzle of diameter d(eq), in the present work, the "effective equivalent sonic-nozzle diameter" of the conical nozzle defined by d(eq)* = deltad(eq) is introduced. delta represents the deviation of the performance in cluster formation of the conical nozzles from that predicted on the basis of the concept of the equivalent diameter d(eq) = d/tan alpha, with d being the throat diameter, and alpha the half-opening angle of the conical nozzle. Experimental results show that the cluster growth process will be restricted when the gas backing pressure P(0) is higher and/or d/tan alpha of the conical nozzle becomes larger, resulting in smaller delta. From the experimental data, delta can be expressed by an empirical relation delta = A/[P(0)(B)(d/tan alpha)(1.36)], where A = 8.4 and B = 0.26 for 24 bar

Large area plasma source

NASA Technical Reports Server (NTRS)

Foster, John (Inventor); Patterson, Michael (Inventor)

2008-01-01

An all permanent magnet Electron Cyclotron Resonance, large diameter (e.g., 40 cm) plasma source suitable for ion/plasma processing or electric propulsion, is capable of producing uniform ion current densities at its exit plane at very low power (e.g., below 200 W), and is electrodeless to avoid sputtering or contamination issues. Microwave input power is efficiently coupled with an ionizing gas without using a dielectric microwave window and without developing a throat plasma by providing a ferromagnetic cylindrical chamber wall with a conical end narrowing to an axial entrance hole for microwaves supplied on-axis from an open-ended waveguide. Permanent magnet rings are attached inside the wall with alternating polarities against the wall. An entrance magnet ring surrounding the entrance hole has a ferromagnetic pole piece that extends into the chamber from the entrance hole to a continuing second face that extends radially across an inner pole of the entrance magnet ring.

Stress intensities for cracks emanating from pin-loaded holes

NASA Technical Reports Server (NTRS)

Smith, C. W.; Jolles, M.; Peters, W. H.

1977-01-01

A series of stress freezing photoelastic experiments were conducted on large plates containing central holes with cracks emanating from the edge formed by the intersection of the hole with the plate surface. Loads were applied through rigid pins with neat fits in the holes. Stress-intensity factors (SIF) were estimated by a computer assisted least squares analysis of the photoelastic data taken from slices near the points of intersection of the flaw border with the hole boundary and the plate surface. Results indicate that the local mode of loading changes from Mode 1 near the hole boundary to mixed mode near the plate surface. The analysis is extended to include mixed mode loading, and results are compared with an existing approximate theory.

Reproductive tourism and the quest for global gender justice.

PubMed

Donchin, Anne

2010-09-01

Reproductive tourism is a manifestation of a larger, more inclusive trend toward globalization of capitalist cultural and material economies. This paper discusses the development of cross-border assisted reproduction within the globalized economy, transnational and local structural processes that influence the trade, social relations intersecting it, and implications for the healthcare systems affected. I focus on prevailing gender structures embedded in the cross-border trade and their intersection with other social and economic structures that reflect and impact globalization. I apply a social connection model of responsibility for unjust outcomes and consider strategies to counter structural injustices embedded in this industry. The concluding section discusses policy reforms and proposals for collaborative action to preclude further injustices and extend full human rights to all.

Considerations for Explosively Driven Conical Shock Tube Design: Computations and Experiments

DTIC Science & Technology

2017-02-16

ARL-TR-7953 ● FEB 2017 US Army Research Laboratory Considerations for Explosively Driven Conical Shock Tube Design : Computations...The findings in this report are not to be construed as an official Department of the Army position unless so designated by other authorized...Considerations for Explosively Driven Conical Shock Tube Designs : Computations and Experiments by Joel B Stewart Weapons and Materials Research Directorate

Calculation of the radiative heat exchange in a conical cavity of complex configuration with an absorptive medium

NASA Technical Reports Server (NTRS)

Surinov, Y. A.; Fedyanin, V. E.

1975-01-01

The generalized zonal method is used to calculate the distribution of the temperature factor on the lateral surface of a conical cavity of complex configuration (a Laval nozzle) containing an absorptive medium. The highest values of the radiation density occur on the converging part of the lateral surface of the complex conical cavity (Laval nozzle).

An experimental investigation on the performance of conical nozzles for argon cluster formation in supersonic jets.

PubMed

Lu, Haiyang; Ni, Guoquan; Li, Ruxin; Xu, Zhizhan

2010-03-28

This work intends to get a better understanding of cluster formation in supersonic nozzles of different geometries. The throat diameters d are within 0.26 mm < or = d < or = 0.62 mm, the half-opening-angle alpha within 4.2 degrees < or = alpha < or = 11.3 degrees, and the length L of the conical section is 17.5 mm (eight nozzles) or 12 mm (two nozzles). Thus the so-called "equivalent sonic-nozzle diameter d(eq)" for these conical nozzle geometries, defined by d(eq)=0.74 d/tan alpha (for monatomic gases), is in the range of 1.59 mm < or = d(eq) < or = 5.21 mm. Source temperature for the clustering experiments was T(0)=298 K, and the backing pressure P(0) was between 0.5 and 30 bars. The (average) cluster sizes observed for these conical nozzles deviate from the predictions of the simple stream-tube-model. These deviations are accounted for by introducing the so-called "effective equivalent sonic-nozzle diameter d(eq)*," defined as the product of the equivalent sonic-nozzle diameter d(eq) and a new parameter delta, d(eq)*=deltad(eq). The parameter delta serves to modify the equivalent diameters d(eq) of the conical nozzles, which are applied in the idealized cases where the gas flows are suggested to be formed through free jet expansion. Then, delta represents the deviation of the performance in cluster formation of the practical conical nozzles from those predicted based on the idealized picture. The experimental results show that the values of delta can be described by an empirical formula, depending on the gas backing pressure P(0) and the parameter d(eq) of the conical nozzles. The degradation of the performance of the present conical nozzles was found with the increase in P(0) and the larger d(eq). It was revealed that delta is inversely proportional to a fractional power (approximately 0.5-0.6) of the molecular density n(mol) in the gas flows under the present experimental conditions. The boundary layers effects are considered to be mainly responsible for the restriction of the performance of the conical nozzles in cluster formation.

Community Colleges in the Lives of Contemporary Youth: Educational Expansion, Steady Expectations, and Inter-Institutional Attendance

ERIC Educational Resources Information Center

Fleishman, Shannon Smythe

2013-01-01

Community colleges have changed notably over the past quarter century, as have the demographics and educational trajectories of the growing proportion of traditional-age college students who attend them at some point along their transition to adulthood. This dissertation extends the literature on how institutional attendance intersects with change…

76 FR 9501 - Amendment of Prohibited Area P-56; District of Columbia

Federal Register 2010, 2011, 2012, 2013, 2014

2011-02-18

... and the Rock Creek and Potomac Parkway NW. However, New Hampshire Avenue no longer intersects the Rock Creek and Potomac Parkway. Due to the construction of the John F. Kennedy Center for the Performing Arts... on the Rock Creek and Potomac Parkway still extends toward the point where New Hampshire Avenue NW...

"They Make You Invisible": Negotiating Power at the Academic Intersections of Ethnicity, Gender, and Class

ERIC Educational Resources Information Center

Briscoe, Felecia M.

2009-01-01

This Foucauldian case study examines the academic conflicts of Mexican American women and girls, how they negotiate those conflicts, and the identity effects of their negotiations. It extends Gloria Anzaldua's (1999) work and builds upon those who have studied the schooling experiences of Mexican American women and girls. Similar conflicts for…

33 CFR 3.04-3 - Pacific Area.

Code of Federal Regulations, 2010 CFR

2010-07-01

.... longitude to the North American land mass; thence along the west coast of the North, Central, and South American land mass to the intersection with 70° W. longitude; thence due south to the South Pole. These... lies along a line extending from the North Pole south along 100° E. longitude to the Asian land mass...

33 CFR 3.04-1 - Atlantic Area.

Code of Federal Regulations, 2010 CFR

2010-07-01

.... longitude to the North American land mass; thence along the east coast of the North, Central, and South American land mass to the intersection with 70° W. longitude; thence due south to the South Pole. These... lies along a line extending from the North Pole south along 100° E. longitude to the Asian land mass...

The Effects of Horizontal-Tail Location and Wing Modifications on the High-Speed Stability and Control Characteristics of a 01.17-Scale Model of the McDonnell XF2H-1 Airplane (TED No, NACA DE336)

NASA Technical Reports Server (NTRS)

Emerson, Horace F.; Axelson, John A.

1949-01-01

An additional series of high-speed wind-tunnel tests of a modified 0.17-scale model of the McDonnell XF2H-1 airplane was conducted to evaluate the effects of a reduction in the thickness-to-chord ratios of the tail planes, the displacement of the horizontal tail relative to the vertical tail, and the extension of the trailing edge of the wing. Two tail-intersection fairings designed to improve the flow at the tail were also tested. The pitching-moment characteristics of the model were improved slightly by the use of the thinner tail sections. Rearward or rearward and downward displacements of the horizontal tail increased the critical Mach number at the tail intersection from 0.725 to a maximum of 0.80, but caused an excessive change in pitching-moment coefficient at the higher Mach numbers. Extending the trailing edge of the wing did not improve the static longitudinal-stability characteristics, but increased the pitching-down tendency between 0.725 and 0.825 Mach numbers prior to the pitching-up tendency. The extended wing did, however, increase the Mach numbers at which these tendencies occurred. The increase in the Mach numbers of divergence and the tuft studies indicate a probable increase in the buffet limit of the prototype airplane. No perceptible improvement of flow at the tail intersection was observed with the two fairings tested on the forward tail configuration.

Turbine blade with contoured chamfered squealer tip

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

Lee, Ching-Pang

2014-12-30

A squealer tip formed from a pressure side tip wall and a suction side tip wall extending radially outward from a tip of the turbine blade is disclosed. The pressure and suction side tip walls may be positioned along the pressure sidewall and the suction sidewall of the turbine blade, respectively. The pressure side tip wall may include a chamfered leading edge with film cooling holes having exhaust outlets positioned therein. An axially extending tip wall may be formed from at least two outer linear surfaces joined together at an intersection forming a concave axially extending tip wall. The axiallymore » extending tip wall may include a convex inner surface forming a radially outer end to an inner cavity forming a cooling system. The cooling system may include one or more film cooling holes in the axially extending tip wall proximate to the suction sidewall, which promotes increased cooling at the pressure and suction sidewalls.« less

Bottom head to shell junction assembly for a boiling water nuclear reactor

DOEpatents

Fife, Alex Blair; Ballas, Gary J.

1998-01-01

A bottom head to shell junction assembly which, in one embodiment, includes an annular forging having an integrally formed pump deck and shroud support is described. In the one embodiment, the annular forging also includes a top, cylindrical shaped end configured to be welded to one end of the pressure vessel cylindrical shell and a bottom, conical shaped end configured to be welded to the disk shaped bottom head. Reactor internal pump nozzles also are integrally formed in the annular forging. The nozzles do not include any internal or external projections. Stubs are formed in each nozzle opening to facilitate welding a pump housing to the forging. Also, an upper portion of each nozzle opening is configured to receive a portion of a diffuser coupled to a pump shaft which extends through the nozzle opening. Diffuser openings are formed in the integral pump deck to provide additional support for the pump impellers. The diffuser opening is sized so that a pump impeller can extend at least partially therethrough. The pump impeller is connected to the pump shaft which extends through the nozzle opening.

Bottom head to shell junction assembly for a boiling water nuclear reactor

DOEpatents

Fife, A.B.; Ballas, G.J.

1998-02-24

A bottom head to shell junction assembly which, in one embodiment, includes an annular forging having an integrally formed pump deck and shroud support is described. In the one embodiment, the annular forging also includes a top, cylindrical shaped end configured to be welded to one end of the pressure vessel cylindrical shell and a bottom, conical shaped end configured to be welded to the disk shaped bottom head. Reactor internal pump nozzles also are integrally formed in the annular forging. The nozzles do not include any internal or external projections. Stubs are formed in each nozzle opening to facilitate welding a pump housing to the forging. Also, an upper portion of each nozzle opening is configured to receive a portion of a diffuser coupled to a pump shaft which extends through the nozzle opening. Diffuser openings are formed in the integral pump deck to provide additional support for the pump impellers. The diffuser opening is sized so that a pump impeller can extend at least partially therethrough. The pump impeller is connected to the pump shaft which extends through the nozzle opening. 5 figs.

[Three-dimensional finite element stress distribution and displacement analysis of alveolar ridge retained by conical telescope].

PubMed

Lin, Ying-he; Man, Yi; Liang, Xing; Qu, Yi-li; Lu, Xuan

2004-11-01

To study the stress distribution and displacement of edentulous alveolar ridge of removable partial denture which is retained by using conical telescope. An ideal three dimensional finite element model was constructed by using SCT image reconstruction technique, self-programming and ANSYS software. The static load was applied. The stress and displacement characteristics of these different types of materials which form the metal part of the conical telescope were compared and analyzed. Generally, the four materials produced almost the same stress and displacement at the site of the edentulous alveolar ridge. From the viewpoint of dynamics, the application of different materials in making the metal part of conical telescope is feasible.

Lightweight 3.66-meter-diameter conical mesh antenna reflector

NASA Technical Reports Server (NTRS)

Moore, D. M.

1974-01-01

A description is given of a 3.66 m diameter nonfurlable conical mesh antenna incorporating the line source feed principle recently developed. The weight of the mesh reflector and its support structure is 162 N. An area weighted RMS surface deviation of 0.28 mm was obtained. The RF performance measurements show a gain of 48.3 db at 8.448 GHz corresponding to an efficiency of 66%. During the design and development of this antenna, the technology for fabricating the large conical membranes of knitted mesh was developed. As part of this technology a FORTRAN computer program, COMESH, was developed which permits the user to predict the surface accuracy of a stretched conical membrane.

Effect of pH on ion current through conical nanopores

NASA Astrophysics Data System (ADS)

Chander, M.; Kumar, R.; Kumar, S.; Kumar, N.

2018-05-01

Here, we examined ionic current behavior of conical nanopores at different pH and a fixed ion concentration of potassium halide (KCl). Conical shaped nanopores have been developed by chemical etching technique in polyethylene terephthalate (PET) membrane/foil of thickness 12 micron. For this we employed a self-assembled electrochemical cell having two chambers and the foil was fitted in the centre of cell. The nanopores were produced in the foil using etching and stopping solutions. The experimental results show that ionic current rectification (ICR) occurs through synthesized conical nanopores. Further, ion current increases significantly with increase of voltage from the base side of nanopores to the tip side at fixed pH of electrolyte.

Unraveling the strands of Saturn's F ring

USGS Publications Warehouse

Murray, C.D.; Gordon, M.K.; Giuliatti, Winter S.M.

1997-01-01

Several high-resolution Voyager 2 images of Saturn's F ring show that it is composed of at least four separate, non-intersecting strands extending ~45?? in longitude. Voyager 1 images show that the two brightest strands appear to intersect, giving rise to a "braided" morphology. From a study of all available Voyager images the detectable radial structure is cataloged and reviewed. Previous indications that there is fine material interior to the orbit of the F ring are confirmed. Evidence is presented that a model of four strands with comparable eccentricities and nearly aligned perichrones is consistent with all the Voyager observations. The observed perichrone offset of the two brightest strands suggests a minimum radial separation of ~20 km, which implies intersection of these strands when their finite radial widths are taken into account. The longitude range of such an intersection includes that observed in the Voyager 1 "braid" images. The proximity of these two strands at some longitudes may account for the apparent differences in the ring between the Voyager encounters, as well as provide a source for the short-lived features detected in the Hubble Space Telescope images of the F ring. There is no evidence that the locations of the individual strands are determined by resonant perturbations with known satellites. It is proposed that the radial structure is formed by the localized action of small satellites orbiting within the strand region. ?? 1997 Academic Press.

Pitting of Space Shuttle's Inconel Honeycomb Conical Seal Panel

NASA Technical Reports Server (NTRS)

Zimmerman, Frank; Gentz, Steven J.; Miller, James B.

2006-01-01

This paper describes the approach, findings, conclusions and recommendations associated with the investigation of the conical seal pitting. It documents the cause and contributing factors of the pitting, the means used to isolate each contributor, and the supporting evidence for the primary cause of the pitting. Finally, the selection, development and verification of the repair procedure used to restore the conical seal panel is described with supporting process and metallurgical rationale for selection.

The Development of a Conical Composite Energy Absorber for Use in the Attenuation of Crash/Impact Loads

NASA Technical Reports Server (NTRS)

Littell, Justin D.

2014-01-01

A design for a novel light-weight conical shaped energy absorbing (EA) composite subfloor structure is proposed. This composite EA is fabricated using repeated alternating patterns of a conical geometry to form long beam structures which can be implemented as aircraft subfloor keel beams or frame sections. The geometrical features of this conical design, along with the hybrid composite materials used in the manufacturing process give a strength tailored to achieve a constant 25-40 g sustained crush load, small peak crush loads and long stroke limits. This report will discuss the geometrical design and fabrication methods, along with results from static and dynamic crush testing of 12-in. long subcomponents.

The Dynamic Response and Vibration of Functionally Graded Carbon Nanotube-Reinforced Composite (FG-CNTRC) Truncated Conical Shells Resting on Elastic Foundations

PubMed Central

Nguyen Dinh, Duc; Nguyen, Pham Dinh

2017-01-01

Based on the classical shell theory, the linear dynamic response of functionally graded carbon nanotube-reinforced composite (FG-CNTRC) truncated conical shells resting on elastic foundations subjected to dynamic loads is presented. The truncated conical shells are reinforced by single-walled carbon nanotubes (SWCNTs) that vary according to the linear functions of the shell thickness. The motion equations are solved by the Galerkin method and the fourth-order Runge–Kutta method. In numerical results, the influences of geometrical parameters, elastic foundations, natural frequency parameters, and nanotube volume fraction of FG-CNTRC truncated conical shells are investigated. The proposed results are validated by comparing them with those of other authors. PMID:29057821

Intersection of Stress, Social Disadvantage, and Life Course Processes: Reframing Trauma and Mental Health.

PubMed

Nurius, Paula S; Uehara, Edwina; Zatzick, Douglas F

2013-04-01

This paper describes the intersection of converging lines of research on the social structural, psychosocial, and physiological factors involved in the production of stress and implications for the field of mental health. Of particular interest are the stress sensitization consequences stemming from exposure to adversity over the life course. Contemporary stress sensitization theory provides important clinical utility in articulating mechanisms through which these multiple levels exert influence on mental health. Stress sensitization models (a) extend understanding of neurobiological and functional contexts within which extreme stressors operate and (b) make clear how these can influence psychologically traumatic outcomes. The value of interventions that are sensitive to current contexts as well as life course profiles of cumulative stress are illustrated through recent treatment innovations.

Converging flow joint insert system at an intersection between adjacent transitions extending between a combustor and a turbine assembly in a gas turbine engine

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

Wiebe, David J.; Carlson, Andrew; Stoker, Kyle C.

A transition duct system for routing a gas flow in a combustion turbine engine is provided. The transition duct system includes one or more converging flow joint inserts forming a trailing edge at an intersection between adjacent transition ducts. The converging flow joint insert may be contained within a converging flow joint insert receiver and may be disconnected from the transition duct bodies by which the converging flow joint insert is positioned. Being disconnected eliminates stress formation within the converging flow joint insert, thereby enhancing the life of the insert. The converging flow joint insert may be removable such thatmore » the insert can be replaced once worn beyond design limits.« less

Intersection of Stress, Social Disadvantage, and Life Course Processes: Reframing Trauma and Mental Health

PubMed Central

Nurius, Paula S.; Uehara, Edwina; Zatzick, Douglas F.

2015-01-01

This paper describes the intersection of converging lines of research on the social structural, psychosocial, and physiological factors involved in the production of stress and implications for the field of mental health. Of particular interest are the stress sensitization consequences stemming from exposure to adversity over the life course. Contemporary stress sensitization theory provides important clinical utility in articulating mechanisms through which these multiple levels exert influence on mental health. Stress sensitization models (a) extend understanding of neurobiological and functional contexts within which extreme stressors operate and (b) make clear how these can influence psychologically traumatic outcomes. The value of interventions that are sensitive to current contexts as well as life course profiles of cumulative stress are illustrated through recent treatment innovations. PMID:25729337

The Intersection of Social Presence and Impression Management in Online Learning Environments

ERIC Educational Resources Information Center

Houtman, Eveline; Makos, Alexandra; Meacock, Heather-Lynne

2014-01-01

In our day-to-day routines, we are being asked to extend ourselves into virtual environments that capture mere glimpses of who we are and what we think. As education focuses on the development of online learning environments, we are once again asked to recreate ourselves for another environment. This article explores aspects of social presence and…

Converging flow joint insert system at an intersection between adjacent transitions extending between a combustor and a turbine assembly in a gas turbine engine

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

Brooks, Robert T.

A transition duct system (100) for routing a gas flow from a combustor (102) to the first stage (104) of a turbine section (106) in a combustion turbine engine (108), wherein the transition duct system (100) includes one or more converging flow joint inserts (120) forming a trailing edge (122) at an intersection (124) between adjacent transition ducts (126, 128) is disclosed. The transition duct system (100) may include a transition duct (126, 128) having an internal passage (130) extending between an inlet (132, 184) to an outlet (134, 186) and may expel gases into the first stage turbine (104)more » with a tangential component. The converging flow joint insert (120) may be contained within a converging flow joint insert receiver (136) and disconnected from the transition duct bodies (126, 128) by which the converging flow joint insert (120) is positioned. Being disconnected eliminates stress formation within the converging flow joint insert (120), thereby enhancing the life of the insert. The converging flow joint insert (120) may be removable such that the insert (120) can be replaced once worn beyond design limits.« less

Acceleration and collimation of magnetized winds

NASA Astrophysics Data System (ADS)

Okamoto, Isao

2000-10-01

The acceleration-collimation problem is discussed for stationary, axisymmetric, polytropic, non-relativistic MHD outflows, with causality and the current-closure condition taken into account. To elucidate the properties of physically realizable `quasi-conical' winds, we consider four kinds of rather unphysical flows in contrast, namely `radial', `asymptotic', `conical' and `current-free' flows. `Radial' flows are supposed to possess the radial structure from the source to infinity, thereby not fulfilling the transfield equation, though keeping causal contact with the source. `Asymptotic' flows coincide in the asymptotic domain with the `quasi-conical' winds, and ones extrapolated inwards from them through the subasymptotic domain to the source. Thirdly, `conical' flows are supposed to satisfy the transfield equation in the subasymptotic domain; thus they are not literally conical, but are supposed to satisfy the `solvability condition at infinity for the conical structure'. It is, however, argued that there is one difficulty in connecting the asymptotic conical structure causally to the structure upstream. Finally, `current-free' flows with no poloidal and toroidal currents everywhere in the wind zone are treated, but it is pointed out that there is no means of satisfying the current-closure condition in the wind zone. Of physical relevance are the `quasi-conical' winds, for which it is shown that the condition that open field lines in the wind zone can reach infinity leads to the requirement that the Poynting flux, proportional to ζ≡αρϖ2η, is not carried to infinity along these field lines, i.e., ζ->0, where α is the angular velocity of field lines, ρ the gas density, and η the mass flux per unit flux tube. While ζ decreases from a value of ζB≡ζA+4πηδα near the coronal base through χχΑ = 4πηαω2Α at the Alfvénic surface to null at infinity, the specific angular momentum of the flow increases up to αω2Α, and the flow energy reaches nearly α2ω2Α at infinity, where δ is a constant of the Bernouilli integral, and ϖA is the axial distance of the Alfvénic surface. It is also argued that `quasi-conical' winds with the current-closure condition fulfilled in the wind zone possess the two-componentness of outflow as one of their generic properties.

Conical coils counter-current chromatography for preparative isolation and purification of tanshinones from Salvia miltiorrhiza Bunge.

PubMed

Liang, Junling; Meng, Jie; Guo, Mengzhe; Yang, Zhi; Wu, Shihua

2013-05-03

Modern counter-current chromatography (CCC) originated from the helical coil planet centrifuge. Recently, spiral coils were found to possess higher separation efficiency in both the retention of stationary phase and solutes resolution than other CCC coils like the helical and toroidal coils used on type-J CCC and cross-axis CCC. In this work, we built a novel conical coil CCC for the preparative isolation and purification of tanshinones from Salvia miltiorrhiza Bunge. The conical coils were wound on three identical upright tapered holders in head-to-tail and left-handed direction and connected in series. Compared with helical and spiral coil CCC, conical coil CCC not only placed CCC column in a two-dimensional centrifugal field, but also provided a potential centrifugal force gradient both in axial and radial directions. The extra centrifugal gradient made mobile phase move faster and enabled CCC much higher retention of stationary phase and better resolution. As a result, higher efficiency has been obtained with the solvent system of hexane-ethyl acetate-methanol-water (HEMWat) with the volume ratio of 5:5:7:3 by using conical coil CCC apparatus. Four tanshinones, including cryptotanshinone (1), tanshinone I (2), 1,2-dihydrotanshinquinone (3) and tanshinone IIA (4), were well resolved from 500mg to 1g crude samples with high purity. Furthermore, the conical coil CCC can make a much higher solid phase retention, which makes it to be a powerful separation tool with high throughput. This is the first report about conical coil CCC for separation of tanshinones and it may also be an important advancement for natural products isolation. Copyright © 2013 Elsevier B.V. All rights reserved.

Automating the selection of standard parallels for conic map projections

NASA Astrophysics Data System (ADS)

Šavriǒ, Bojan; Jenny, Bernhard

2016-05-01

Conic map projections are appropriate for mapping regions at medium and large scales with east-west extents at intermediate latitudes. Conic projections are appropriate for these cases because they show the mapped area with less distortion than other projections. In order to minimize the distortion of the mapped area, the two standard parallels of conic projections need to be selected carefully. Rules of thumb exist for placing the standard parallels based on the width-to-height ratio of the map. These rules of thumb are simple to apply, but do not result in maps with minimum distortion. There also exist more sophisticated methods that determine standard parallels such that distortion in the mapped area is minimized. These methods are computationally expensive and cannot be used for real-time web mapping and GIS applications where the projection is adjusted automatically to the displayed area. This article presents a polynomial model that quickly provides the standard parallels for the three most common conic map projections: the Albers equal-area, the Lambert conformal, and the equidistant conic projection. The model defines the standard parallels with polynomial expressions based on the spatial extent of the mapped area. The spatial extent is defined by the length of the mapped central meridian segment, the central latitude of the displayed area, and the width-to-height ratio of the map. The polynomial model was derived from 3825 maps-each with a different spatial extent and computationally determined standard parallels that minimize the mean scale distortion index. The resulting model is computationally simple and can be used for the automatic selection of the standard parallels of conic map projections in GIS software and web mapping applications.

Measurement uncertainty evaluation of conicity error inspected on CMM

NASA Astrophysics Data System (ADS)

Wang, Dongxia; Song, Aiguo; Wen, Xiulan; Xu, Youxiong; Qiao, Guifang

2016-01-01

The cone is widely used in mechanical design for rotation, centering and fixing. Whether the conicity error can be measured and evaluated accurately will directly influence its assembly accuracy and working performance. According to the new generation geometrical product specification(GPS), the error and its measurement uncertainty should be evaluated together. The mathematical model of the minimum zone conicity error is established and an improved immune evolutionary algorithm(IIEA) is proposed to search for the conicity error. In the IIEA, initial antibodies are firstly generated by using quasi-random sequences and two kinds of affinities are calculated. Then, each antibody clone is generated and they are self-adaptively mutated so as to maintain diversity. Similar antibody is suppressed and new random antibody is generated. Because the mathematical model of conicity error is strongly nonlinear and the input quantities are not independent, it is difficult to use Guide to the expression of uncertainty in the measurement(GUM) method to evaluate measurement uncertainty. Adaptive Monte Carlo method(AMCM) is proposed to estimate measurement uncertainty in which the number of Monte Carlo trials is selected adaptively and the quality of the numerical results is directly controlled. The cone parts was machined on lathe CK6140 and measured on Miracle NC 454 Coordinate Measuring Machine(CMM). The experiment results confirm that the proposed method not only can search for the approximate solution of the minimum zone conicity error(MZCE) rapidly and precisely, but also can evaluate measurement uncertainty and give control variables with an expected numerical tolerance. The conicity errors computed by the proposed method are 20%-40% less than those computed by NC454 CMM software and the evaluation accuracy improves significantly.

Large-scale outflows in luminous QSOs revisited. The impact of beam smearing on AGN feedback efficiencies

NASA Astrophysics Data System (ADS)

Husemann, B.; Scharwächter, J.; Bennert, V. N.; Mainieri, V.; Woo, J.-H.; Kakkad, D.

2016-10-01

Context. Feedback from active galactic nuclei (AGN) is thought to play an important role in quenching star formation in galaxies. However, the efficiency with which AGN dissipate their radiative energy into the ambient medium remains strongly debated. Aims: Enormous observational efforts have been made to constrain the energetics of AGN feedback by mapping the kinematics of the ionized gas on kpc scale. We study how the observed kinematics and inferred energetics are affected by beam smearing of a bright unresolved narrow-line region (NLR) due to seeing. Methods: We re-analyse optical integral-field spectroscopy of a sample of twelve luminous unobscured quasi-stellar objects (QSOs) (0.4

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

Barc, B.; Ryszka, M.; Spurrell, J.

Multi-photon ionization (MPI) of the RNA base uracil has been studied in the wavelength range 220–270 nm, coinciding with excitation to the S{sub 2}(ππ*) state. A fragment ion at m/z = 84 was produced by 2-photon absorption at wavelengths ≤232 nm and assigned to C{sub 3}H{sub 4}N{sub 2}O{sup +} following CO abstraction. This ion has not been observed in alternative dissociative ionization processes (notably electron impact) and its threshold is close to recent calculations of the minimum activation energy for a ring opening conical intersection to a σ(n-π)π* closed shell state. Moreover, the predicted ring opening transition leaves a COmore » group at one end of the isomer, apparently vulnerable to abstraction. An MPI mass spectrum of uracil-water clusters is presented for the first time and compared with an equivalent dry measurement. Hydration enhances certain fragment ion pathways (particularly C{sub 3}H{sub 3}NO{sup +}) but represses C{sub 3}H{sub 4}N{sub 2}O{sup +} production. This indicates that hydrogen bonding to water stabilizes uracil with respect to neutral excited-state ring opening.« less

An alternative laser driven photodissociation mechanism of pyrrole via πσ*1∕S0 conical intersection.

PubMed

Nandipati, K R; Lan, Z; Singh, H; Mahapatra, S

2017-06-07

A first principles quantum dynamics study of N-H photodissociation of pyrrole on the S 0 - 1 πσ * (A21) coupled electronic states is carried out with the aid of an optimally designed UV-laser pulse. A new photodissociation path, as compared to the conventional barrier crossing on the πσ*1 state, opens up upon electronic transitions under the influence of pump-dump laser pulses, which efficiently populate both the dissociation channels. The interplay of electronic transitions due both to vibronic coupling and the laser pulse is observed in the control mechanism and discussed in detail. The proposed control mechanism seems to be robust, and not discussed in the literature so far, and is expected to trigger future experiments on the πσ*1 photochemistry of molecules of chemical and biological importance. The design of the optimal pulses and their application to enhance the overall dissociation probability is carried out within the framework of optimal control theory. The quantum dynamics of the system in the presence of pulse is treated by solving the time-dependent Schrödinger equation in the semi-classical dipole approximation.

An alternative laser driven photodissociation mechanism of pyrrole via πσ*1∕S0 conical intersection

PubMed Central

Nandipati, K. R.; Lan, Z.; Singh, H.; Mahapatra, S.

2017-01-01

A first principles quantum dynamics study of N–H photodissociation of pyrrole on the S0−1πσ*(A21) coupled electronic states is carried out with the aid of an optimally designed UV-laser pulse. A new photodissociation path, as compared to the conventional barrier crossing on the πσ*1 state, opens up upon electronic transitions under the influence of pump-dump laser pulses, which efficiently populate both the dissociation channels. The interplay of electronic transitions due both to vibronic coupling and the laser pulse is observed in the control mechanism and discussed in detail. The proposed control mechanism seems to be robust, and not discussed in the literature so far, and is expected to trigger future experiments on the πσ*1 photochemistry of molecules of chemical and biological importance. The design of the optimal pulses and their application to enhance the overall dissociation probability is carried out within the framework of optimal control theory. The quantum dynamics of the system in the presence of pulse is treated by solving the time-dependent Schrödinger equation in the semi-classical dipole approximation. PMID:28595406

An improved quasi-diabatic representation of the 1, 2, 3{sup 1}A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

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

Zhu, Xiaolei, E-mail: virtualzx@gmail.com; Malbon, Christopher L., E-mail: clmalbon@gmail.com; Yarkony, David R., E-mail: yarkony@jhu.edu

2016-03-28

In a recent work we constructed a quasi-diabatic representation, H{sup d}, of the 1, 2, 3{sup 1}A adiabatic states of phenol from high level multireference single and double excitation configuration interaction electronic structure data, energies, energy gradients, and derivative couplings. That H{sup d} accurately describes surface minima, saddle points, and also regions of strong nonadiabatic interactions, reproducing the locus of conical intersection seams and the coordinate dependence of the derivative couplings. The present work determines the accuracy of H{sup d} for describing phenol photodissociation. Additionally, we demonstrate that a modest energetic shift of two diabats yields a quantifiably more accuratemore » H{sup d} compared with experimental energetics. The analysis shows that in favorable circumstances it is possible to use single point energies obtained from the most reliable electronic structure methods available, including methods for which the energy gradients and derivative couplings are not available, to improve the quality of a global representation of several coupled potential energy surfaces. Our data suggest an alternative interpretation of kinetic energy release measurements near λ{sub phot} ∼ 248 nm.« less

Excitation of nucleobases from a computational perspective I: reaction paths.

PubMed

Giussani, Angelo; Segarra-Martí, Javier; Roca-Sanjuán, Daniel; Merchán, Manuela

2015-01-01

The main intrinsic photochemical events in nucleobases can be described on theoretical grounds within the realm of non-adiabatic computational photochemistry. From a static standpoint, the photochemical reaction path approach (PRPA), through the computation of the respective minimum energy path (MEP), can be regarded as the most suitable strategy in order to explore the electronically excited isolated nucleobases. Unfortunately, the PRPA does not appear widely in the studies reported in the last decade. The main ultrafast decay observed experimentally for the gas-phase excited nucleobases is related to the computed barrierless MEPs from the bright excited state connecting the initial Franck-Condon region and a conical intersection involving the ground state. At the highest level of theory currently available (CASPT2//CASPT2), the lowest excited (1)(ππ*) hypersurface for cytosine has a shallow minimum along the MEP deactivation pathway. In any case, the internal conversion processes in all the natural nucleobases are attained by means of interstate crossings, a self-protection mechanism that prevents the occurrence of photoinduced damage of nucleobases by ultraviolet radiation. Many alternative and secondary paths have been proposed in the literature, which ultimately provide a rich and constructive interplay between experimentally and theoretically oriented research.

Cation dynamics of molecular Hydrogen in the presence of a strong laser field, preliminary results

NASA Astrophysics Data System (ADS)

Gatton, A.; Champenois, E.; Larsen, K.; Shivaram, N.; Bakhti, S.; Iskander, W.; Sievert, T.; Reedy, D.; Weller, M.; Williams, J. B.; Landers, A.; Weber, Th.

2017-04-01

We present preliminary results from a new 2-color laser+synchrotron Cold Target Recoil Ion Momentum Spectrometer (COLTRIMS) experiment in which we overlap a pulsed laser (1030 nm , 12 ps , 5 *1011 W / cm2) with light from beamline 10 . 0 . 1 (18 . 56 eV , 80 ps , 50 meV resolution) at the Advanced Light Source at Lawrence Berkeley National Lab. The data (absent the laser) shows asymmetric proton emission in the fragmenting hydrogen cation due to the retro-action of the photoelectron Coulomb potential, as reported recently by Waitz et al.. Preliminary analysis hints that this effect exists and may even be enhanced in the laser dressed states of the dissociating cation. Of even more interest, preliminary analysis hints at the signature of light induced conical intersections in the dissociation of the laser dressed hydrogen cations, as recently reported by Natan et al.. This research used the Advanced Light Source and was supported by DOE-BES under contract No. DE-AC02-05CH11231 and DE-FG02-86ER13491, the ALS Doctoral Fellowship in Residence, and the DFG and DAAD.

Nonadiabatic Dynamics May Be Probed through Electronic Coherence in Time-Resolved Photoelectron Spectroscopy.

PubMed

Bennett, Kochise; Kowalewski, Markus; Mukamel, Shaul

2016-02-09

We present a hierarchy of Fermi golden rules (FGRs) that incorporate strongly coupled electronic/nuclear dynamics in time-resolved photoelectron spectroscopy (TRPES) signals at different levels of theory. Expansion in the joint electronic and nuclear eigenbasis yields the numerically most challenging exact FGR (eFGR). The quasistatic Fermi Golden Rule (qsFGR) neglects nuclear motion during the photoionization process but takes into account electronic coherences as well as populations initially present in the pumped matter as well as those generated internally by coupling between electronic surfaces. The standard semiclassical Fermi Golden Rule (scFGR) neglects the electronic coherences and the nuclear kinetic energy during the ionizing pulse altogether, yielding the classical Condon approximation. The coherence contributions depend on the phase-profile of the ionizing field, allowing coherent control of TRPES signals. The photoelectron spectrum from model systems is simulated using these three levels of theory. The eFGR and the qsFGR show temporal oscillations originating from the electronic or vibrational coherences generated as the nuclear wave packet traverses a conical intersection. These oscillations, which are missed by the scFGR, directly reveal the time-evolving splitting between electronic states of the neutral molecule in the curve-crossing regime.

Diabatic Definition of Geometric Phase Effects.

PubMed

Izmaylov, Artur F; Li, Jiaru; Joubert-Doriol, Loïc

2016-11-08

Electronic wave functions in the adiabatic representation acquire nontrivial geometric phases (GPs) when corresponding potential energy surfaces undergo conical intersection (CI). These GPs have profound effects on the nuclear quantum dynamics and cannot be eliminated in the adiabatic representation without changing the physics of the system. To define dynamical effects arising from the GP presence, the nuclear quantum dynamics of the CI containing system is compared with that of the system with artificially removed GP. We explore a new construction of the system with removed GP via a modification of the diabatic representation for the original CI containing system. Using an absolute value function of diabatic couplings, we remove the GP while preserving adiabatic potential energy surfaces and CI. We assess GP effects in dynamics of a two-dimensional linear vibronic coupling model both for ground and excited state dynamics. Results are compared with those obtained with a conventional removal of the GP by ignoring double-valued boundary conditions of the real electronic wave functions. Interestingly, GP effects appear similar in two approaches only for the low energy dynamics. In contrast with the conventional approach, the new approach does not have substantial GP effects in the ultrafast excited state dynamics.

An alternative laser driven photodissociation mechanism of pyrrole via π*1σ/S0 conical intersection

NASA Astrophysics Data System (ADS)

Nandipati, K. R.; Lan, Z.; Singh, H.; Mahapatra, S.

2017-06-01

A first principles quantum dynamics study of N-H photodissociation of pyrrole on the S0-1π σ*(A12) coupled electronic states is carried out with the aid of an optimally designed UV-laser pulse. A new photodissociation path, as compared to the conventional barrier crossing on the π*1σ state, opens up upon electronic transitions under the influence of pump-dump laser pulses, which efficiently populate both the dissociation channels. The interplay of electronic transitions due both to vibronic coupling and the laser pulse is observed in the control mechanism and discussed in detail. The proposed control mechanism seems to be robust, and not discussed in the literature so far, and is expected to trigger future experiments on the π*1σ photochemistry of molecules of chemical and biological importance. The design of the optimal pulses and their application to enhance the overall dissociation probability is carried out within the framework of optimal control theory. The quantum dynamics of the system in the presence of pulse is treated by solving the time-dependent Schrödinger equation in the semi-classical dipole approximation.

Dynamics in higher lying excited states: Valence to Rydberg transitions in the relaxation paths of pyrrole and methylated derivatives

NASA Astrophysics Data System (ADS)

Geng, Ting; Schalk, Oliver; Neville, Simon P.; Hansson, Tony; Thomas, Richard D.

2017-04-01

The involvement of intermediate Rydberg states in the relaxation dynamics of small organic molecules which, after excitation to the valence manifold, also return to the valence manifold is rarely observed. We report here that such a transiently populated Rydberg state may offer the possibility to modify the outcome of a photochemical reaction. In a time resolved photoelectron study on pyrrole and its methylated derivatives, N-methyl pyrrole and 2,5-dimethyl pyrrole, 6.2 eV photons (200 nm) are used to excite these molecules into a bright ππ* state. In each case, a π3p-Rydberg state, either the B1(π3py) or the A2(π3pz) state, is populated within 20-50 fs after excitation. The wavepacket then proceeds to the lower lying A2(πσ*) state within a further 20 fs, at which point two competing reaction channels can be accessed: prompt N-H (N-CH3) bond cleavage or return to the ground state via a conical intersection accessed after ring puckering, the latter of which is predicted to require an additional 100-160 fs depending on the molecule.

Unambiguous Signature of the Berry Phase in Intense Laser Dissociation of Diatomic Molecules.

PubMed

Bouakline, Foudhil

2018-05-03

We report strong evidence of Berry phase effects in intense laser dissociation of D 2 + molecules, manifested as Aharonov-Bohm-like oscillations in the photofragment angular distribution (PAD). Our calculations show that this interference pattern strongly depends on the parity of the diatom initial rotational state, (-1) j . Indeed, the PAD local maxima (minima) observed in one case ( j odd) correspond to local minima (maxima) in the other case ( j even). Using simple topological arguments, we clearly show that such interference conversion is a direct signature of the Berry phase. The sole effect of the latter on the rovibrational wave function is a sign change of the relative phase between two interfering components, which wind in opposite senses around a light-induced conical intersection (LICI). Therefore, encirclement of the LICI leads to constructive ( j odd) or destructive ( j even) self-interference of the initial nuclear wavepacket in the dissociative limit. To corroborate our theoretical findings, we suggest an experiment of strong-field indirect dissociation of D 2 + molecules, comparing the PAD of the ortho and para molecular species in directions nearly perpendicular to the laser polarization axis.

Graphene planar lightwave circuit sensors for chemical detection

NASA Astrophysics Data System (ADS)

Maliakal, Ashok; Husaini, Saima; Reith, Leslie; Bollond, Paul; Cabot, Steve; Sheehan, Paul; Hangartar, Sandra; Walton, Scott; Tamanaha, Cy

2017-02-01

Sensing devices based on Graphene Field Effect Transistors (G-FET) have been demonstrated by several groups to show excellent sensitivity for a variety of chemical agents. These devices are based on measuring changes in the electrical conductivity of graphene when exposed to various chemicals. However, because of its unique band structure, graphene also exhibits changes in its optical response upon chemical exposure. The conical intersection of the valence and conduction bands results in a low density of states near the Dirac point. At this point, chemical doping resulting from molecular binding to graphene can result in dramatic changes in graphene's optical absorption. Here we will discuss our recent work in developing a graphene planar lightwave circuit (PLC) sensor which exploits these optical and electronic properties of graphene to demonstrate chemical sensitivity. The devices are based on a strong evanescent coupling of graphene via electrically gated silicon nanowire waveguides. A strong response in the form of a reversible optical attenuation change of 6 dB is shown when these devices interact with toxic industrial chemicals such as iodine and ammonia. The optical transition can also be tuned to the optical c-band (1530-1565 nm) which enables these devices to operate at telecom wavelengths.

Stereodynamics of the photodissociation of nitromethane at 193 nm: unravelling the dissociation mechanism.

PubMed

Rodríguez, J D; González, M G; Rubio-Lago, L; Bañares, L; Samartzis, P C; Kitsopoulos, T N

2013-08-29

The photodissociation of nitromethane at 193 nm is reviewed in terms of new stereodynamical information provided by the measurement of the first four Dixon's bipolar moments, β0(2)(20), β0(0)(22), β0(2)(02), and β0(2)(22), using slice imaging. The measured speed-dependent β0(2)(20) (directly related with the spatial anisotropy parameter β) indicates that after one-photon absorption to the S3(2 (1)A″) state by an allowed perpendicular transition, two reaction pathways can compete with similar probability, a direct dissociation process yielding ground-state CH3 and NO2(1 (2)A2) radicals and a indirect dissociation through conical intersections in which NO2 radicals are formed in lower-lying electronic states. A particularly important result from our measurements is that the low recoil energy part of the methyl fragment translational energy distribution presents a contribution with parallel character, irrespective of the experimental conditions employed, that we attribute to parent cluster dissociation. Moreover, the positive values found for the β0(0)(22) bipolar moment indicates some propensity for the fragment's recoil velocity and angular momentum vectors to be parallel.

Photodissociation dynamics of H2O at 111.5 nm by a vacuum ultraviolet free electron laser

NASA Astrophysics Data System (ADS)

Wang, Heilong; Yu, Yong; Chang, Yao; Su, Shu; Yu, Shengrui; Li, Qinming; Tao, Kai; Ding, Hongli; Yang, Jaiyue; Wang, Guanglei; Che, Li; He, Zhigang; Chen, Zhichao; Wang, Xingan; Zhang, Weiqing; Dai, Dongxu; Wu, Guorong; Yuan, Kaijun; Yang, Xueming

2018-03-01

Photodissociation dynamics of H2O via the F ˜ state at 111.5 nm were investigated using the high resolution H-atom Rydberg "tagging" time-of-flight (TOF) technique, in combination with the tunable vacuum ultraviolet free electron laser at the Dalian Coherent Light Source. The product translational energy distributions and angular distributions in both parallel and perpendicular directions were derived from the recorded TOF spectra. Based on these distributions, the quantum state distributions and angular anisotropy parameters of OH (X) and OH (A) products have been determined. For the OH (A) + H channel, highly rotationally excited OH (A) products have been observed. These products are ascribed to a fast direct dissociation on the B ˜ 1A1 state surface after multi-step internal conversions from the initial excited F ˜ state to the B ˜ state. While for the OH (X) + H channel, very highly rotationally excited OH (X) products with moderate vibrational excitation are revealed and attributed to the dissociation via a nonadiabatic pathway through the well-known two conical intersections between the B ˜ -state and the X ˜ -state surfaces.

A 'bottom up', ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs.

PubMed

Marchetti, Barbara; Karsili, Tolga N V; Ashfold, Michael N R; Domcke, Wolfgang

2016-07-27

The availability of non-radiative decay mechanisms by which photoexcited molecules can revert to their ground electronic state, without experiencing potentially deleterious chemical transformation, is fundamental to molecular photostability. This Perspective Article combines results of new ab initio electronic structure calculations and prior experimental data in an effort to systematise trends in the non-radiative decay following UV excitation of selected families of heterocyclic molecules. We start with the prototypical uni- and bicyclic molecules phenol and indole, and explore the structural and photophysical consequences of incorporating progressively more nitrogen atoms within the respective ring structures en route to the DNA bases thymine, cytosine, adenine and guanine. For each of the latter, we identify low energy non-radiative decay pathways via conical intersections with the ground state potential energy surface accessed by out-of-plane ring deformations. This is followed by summary descriptions and illustrations of selected rival (electron driven H atom transfer) non-radiative excited state decay processes that demand consideration once the nucleobases are merely components in larger biomolecular systems like nucleosides, and both individual and stacked base-pairs.

Impacts of hydroxylation on the photophysics of chalcones: insights into the relation between the chemical composition and the electronic structure.

PubMed

Kalchevski, Dobromir A; Petrov, Vesselin; Tadjer, Alia; Nenov, Artur

2018-03-28

A combined theoretical/experimental study of the photoreactivity of two flavylium-derived chalcones, 2,4,4'-trihydroxychalcone and 2,4'-dihydroxychalcone, at the multiconfigurational wavefunction level of theory (CASSCF//CASPT2) in vacuo and in an implicit solvent (water, treated as a polarisable continuum) and by means of linear absorption spectroscopy is presented. The photosensitivity of flavium salts is expressed in the ability of their chalcone form to undergo a cis-trans isomerisation which has found application in logical networks. Despite a considerable amount of experimental data documenting the dependence of the isomerisation on solvent, pH and temperature, the knowledge of how chalcones process energy under various conditions at the molecular level is still scarce. On the example of 2,4,4'-trihydroxychalcone we unravel the complex excited state deactivation mechanism in vacuo involving ultrafast decay through conical intersections, formation of twisted intramolecular charge transfer species, intramolecular proton transfer and inter system crossings. Furthermore, we rationalise the observed discrepancies in the linear absorption spectra of 2,4,4'-trihydroxychalcone and 2,4'-dihydroxychalcone, thereby establishing a link between the functionalisation pattern and the observed spectral properties.

Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism.

PubMed

Zobač, Vladimír; Lewis, James P; Abad, Enrique; Mendieta-Moreno, Jesús I; Hapala, Prokop; Jelínek, Pavel; Ortega, José

2015-05-08

The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Firstly, to properly simulate photo-induced reactions the potential energy surfaces corresponding to excited states must be appropriately accessed; secondly, understanding the mechanisms of these processes requires the exploration of complex configurational spaces and the localization of conical intersections; finally, photo-induced reactions are probability events, that require the simulation of hundreds of trajectories to obtain the statistical information for the analysis of the reaction profiles. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm within the local-orbital density functional theory code FIREBALL, suitable for the computational study of these problems. As an example of the application of this approach, we also report results on the [2 + 2] cycloaddition of ethylene with maleic anhydride and on the [2 + 2] photo-induced polymerization reaction of two C60 molecules. We identify different deactivation channels of the initial electron excitation, depending on the time of the electronic transition from LUMO to HOMO, and the character of the HOMO after the transition.

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

DOE PAGES

Xu, Xuefei; Zheng, Jingjing; Yang, Ke R.; ...

2014-10-27

We report multistate trajectory simulations, including coherence, decoherence, and multidimensional tunneling, of phenol photodissociation dynamics. The calculations are based on full-dimensional anchor-points reactive potential surfaces and state couplings fit to electronic structure calculations including dynamical correlation with an augmented correlation-consistent polarized valence double-ζ basis set. The calculations successfully reproduce the experimentally observed bimodal character of the total kinetic energy release spectra and confirm the interpretation of the most recent experiments that the photodissociation process is dominated by tunneling. Analysis of the trajectories uncovers an unexpected dissociation pathway for one quantum excitation of the O–H stretching mode of the S 1more » state, namely, tunneling in a coherent mixture of states starting in a smaller R OH (~0.9–1.0 Å) region than has previously been invoked. The simulations also show that most trajectories do not pass close to the S 1–S 2 conical intersection (they have a minimum gap greater than 0.6 eV), they provide statistics on the out-of-plane angles at the locations of the minimum energy adiabatic gap, and they reveal information about which vibrational modes are most highly activated in the products.« less

Multisite constrained model of trans-4-(N,N-dimethylamino)-4'-nitrostilbene for structural elucidation of radiative and nonradiative excited states.

PubMed

Lin, Cheng-Kai; Wang, Yu-Fu; Cheng, Yuan-Chung; Yang, Jye-Shane

2013-04-18

A constrained model compound of trans-4-(N,N-dimethylamino)-4'-nitrostilbene (DNS), namely, compound DNS-B3 that is limited to torsions about the phenyl-nitro C-N bond and the central C═C bond, was prepared to investigate the structural nature of the radiative and nonradiative states of electronically excited DNS. The great similarities in solvent-dependent electronic spectra, fluorescence decay times, and quantum yields for fluorescence (Φf) and trans → cis photoisomerization (Φtc) between DNS and DNS-B3 indicate that the fluorescence is from a planar charge-transfer state and torsion of the nitro group is sufficient to account for the nonradiative decay of DNS. This conclusion is supported by TDDFT calculations on DNS-B3 in dichloromethane. The structure at the conical intersection for internal conversion is associated with not only a twisting but also a pyramidalization of the nitro group. The mechanism of the NO2 torsion is discussed in terms of the effects of solvent polarity, the substituents, and the volume demand. The differences and analogies of the NO2- vs amino-twisted intramolecular charge-transfer (TICT) state of trans-aminostilbenes are also discussed.

Ground and Space Radar Volume Matching and Comparison Software

NASA Technical Reports Server (NTRS)

Morris, Kenneth; Schwaller, Mathew

2010-01-01

This software enables easy comparison of ground- and space-based radar observations. The software was initially designed to compare ground radar reflectivity from operational, ground based Sand C-band meteorological radars with comparable measurements from the Tropical Rainfall Measuring Mission (TRMM) satellite s Precipitation Radar (PR) instrument. The software is also applicable to other ground-based and space-based radars. The ground and space radar volume matching and comparison software was developed in response to requirements defined by the Ground Validation System (GVS) of Goddard s Global Precipitation Mission (GPM) project. This software innovation is specifically concerned with simplifying the comparison of ground- and spacebased radar measurements for the purpose of GPM algorithm and data product validation. This software is unique in that it provides an operational environment to routinely create comparison products, and uses a direct geometric approach to derive common volumes of space- and ground-based radar data. In this approach, spatially coincident volumes are defined by the intersection of individual space-based Precipitation Radar rays with the each of the conical elevation sweeps of the ground radar. Thus, the resampled volume elements of the space and ground radar reflectivity can be directly compared to one another.

GVVPT2 energy gradient using a Lagrangian formulation.

PubMed

Theis, Daniel; Khait, Yuriy G; Hoffmann, Mark R

2011-07-28

A Lagrangian based approach was used to obtain analytic formulas for GVVPT2 energy nuclear gradients. The formalism can use either complete or incomplete model (or reference) spaces, and is limited, in this regard, only by the capabilities of the MCSCF program. An efficient means of evaluating the gradient equations is described. Demonstrative calculations were performed and compared with finite difference calculations on several molecules and show that the GVVPT2 gradients are accurate. Of particular interest, the suggested formalism can straightforwardly use state-averaged MCSCF descriptions of the reference space in which the states have arbitrary weights. This capability is demonstrated by some calculations on the ground and first excited singlet states of LiH, including calculations near an avoided crossing. The accuracy and usefulness of the GVVPT2 method and its gradient are highlighted by comparing the geometry of the near-C(2v) minimum on the conical intersection seam between the 1 (1)A(1) and 2 (1)A(1) surfaces of O(3) with values that were calculated at the multireference configuration interaction, including single and double excitations (MRCISD), level of theory. © 2011 American Institute of Physics

Distinguishing between relaxation pathways by combining dissociative ionization pump probe spectroscopy and ab initio calculations: a case study of cytosine.

PubMed

Kotur, Marija; Weinacht, Thomas C; Zhou, Congyi; Kistler, Kurt A; Matsika, Spiridoula

2011-05-14

We present a general method for tracking molecular relaxation along different pathways from an excited state down to the ground state. We follow the excited state dynamics of cytosine pumped near the S(0)-S(1) resonance using ultrafast laser pulses in the deep ultraviolet and probed with strong field near infrared pulses which ionize and dissociate the molecules. The fragment ions are detected via time of flight mass spectroscopy as a function of pump probe delay and probe pulse intensity. Our measurements reveal that different molecular fragments show different timescales, indicating that there are multiple relaxation pathways down to the ground state. We interpret our measurements with the help of ab initio electronic structure calculations of both the neutral molecule and the molecular cation for different conformations en route to relaxation back down to the ground state. Our measurements and calculations show passage through two seams of conical intersections between ground and excited states and demonstrate the ability of dissociative ionization pump probe measurements in conjunction with ab initio electronic structure calculations to track molecular relaxation through multiple pathways.

Bioinspired conical copper wire with gradient wettability for continuous and efficient fog collection.

PubMed

Ju, Jie; Xiao, Kai; Yao, Xi; Bai, Hao; Jiang, Lei

2013-11-06

Inspired by the efficient fog collection on cactus spines, conical copper wires with gradient wettability are fabricated through gradient electrochemical corrosion and subsequent gradient chemical modification. These dual-gradient copper wires' fog-collection ability is demonstrated to be higher than that of conical copper wires with pure hydrophobic surfaces or pure hydrophilic surfaces, and the underlying mechanism is also analyzed. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Influence of Test Section Geometry on the Blast Environment in an Explosively Driven Conical Shock Tube

DTIC Science & Technology

2018-03-30

ARL-TR-8335•MAR 2018 US Army Research Laboratory Influence of Test Section Geometry on theBlast Environment in an Explosively DrivenConical Shock...ARL-TR-8335•MAR 2018 US Army Research Laboratory Influence of Test Section Geometry on theBlast Environment in an Explosively DrivenConical Shock...Tube by Joel B Stewart Weapons and Materials Research Directorate, ARL Approved for public release; distribution is unlimited. REPORT DOCUMENTATION

Hubble Space Telescope secondary mirror vertex radius/conic constant test

NASA Technical Reports Server (NTRS)

Parks, Robert

1991-01-01

The Hubble Space Telescope backup secondary mirror was tested to determine the vertex radius and conic constant. Three completely independent tests (to the same procedure) were performed. Similar measurements in the three tests were highly consistent. The values obtained for the vertex radius and conic constant were the nominal design values within the error bars associated with the tests. Visual examination of the interferometric data did not show any measurable zonal figure error in the secondary mirror.

Biophysical basis for the geometry of conical stromatolites.

PubMed

Petroff, Alexander P; Sim, Min Sub; Maslov, Andrey; Krupenin, Mikhail; Rothman, Daniel H; Bosak, Tanja

2010-06-01

Stromatolites may be Earth's oldest macroscopic fossils; however, it remains controversial what, if any, biological processes are recorded in their morphology. Although the biological interpretation of many stromatolite morphologies is confounded by the influence of sedimentation, conical stromatolites form in the absence of sedimentation and are, therefore, considered to be the most robust records of biophysical processes. A qualitative similarity between conical stromatolites and some modern microbial mats suggests a photosynthetic origin for ancient stromatolites. To better understand and interpret ancient fossils, we seek a quantitative relationship between the geometry of conical stromatolites and the biophysical processes that control their growth. We note that all modern conical stromatolites and many that formed in the last 2.8 billion years display a characteristic centimeter-scale spacing between neighboring structures. To understand this prominent-but hitherto uninterpreted-organization, we consider the role of diffusion in mediating competition between stromatolites. Having confirmed this model through laboratory experiments and field observation, we find that organization of a field of stromatolites is set by a diffusive time scale over which individual structures compete for nutrients, thus linking form to physiology. The centimeter-scale spacing between modern and ancient stromatolites corresponds to a rhythmically fluctuating metabolism with a period of approximately 20 hr. The correspondence between the observed spacing and the day length provides quantitative support for the photosynthetic origin of conical stromatolites throughout geologic time.

Omnidirectional structured light in a flexible configuration.

PubMed

Paniagua, Carmen; Puig, Luis; Guerrero, José J

2013-10-14

Structured light is a perception method that allows us to obtain 3D information from images of the scene by projecting synthetic features with a light emitter. Traditionally, this method considers a rigid configuration, where the position and orientation of the light emitter with respect to the camera are known and calibrated beforehand. In this paper we propose a new omnidirectional structured light system in flexible configuration, which overcomes the rigidness of the traditional structured light systems. We propose the use of an omnidirectional camera combined with a conic pattern light emitter. Since the light emitter is visible in the omnidirectional image, the computation of its location is possible. With this information and the projected conic in the omnidirectional image, we are able to compute the conic reconstruction, i.e., the 3D information of the conic in the space. This reconstruction considers the recovery of the depth and orientation of the scene surface where the conic pattern is projected. One application of our proposed structured light system in flexible configuration consists of a wearable omnicamera with a low-cost laser in hand for visual impaired personal assistance.

Decoding structural complexity in conical carbon nanofibers.

PubMed

Zhu, Yi-An; Wang, Zi-Jun; Cheng, Hong-Ye; Yang, Qin-Min; Sui, Zhi-Jun; Zhou, Xing-Gui; Chen, De

2017-06-07

Conical carbon nanofibers (CNFs) exist primarily as graphitic ribbons that fold into a cylindrical structure with the formation of a hollow core. Structural analysis aided by molecular modeling proves useful for obtaining a full picture of how the size of the central channel varies from fiber to fiber. From a geometrical perspective, conical CNFs possibly have cone tips that are nearly closed. On the other hand, their fiber wall thickness can be reduced to a minimum possible value that is determined solely by the apex angle, regardless of the outer diameter. A formula has been developed to express the number of carbon atoms present in conical CNFs in terms of measurable structural parameters. It appears that the energetically preferred fiber wall thickness increases not only with the apex angle, but also with the number of atoms in the constituent graphitic cones. The origin of the empirical observation that conical CNFs with small apex angles tend to have a large hollow core lies in the fact that in graphene sheets that are more highly curved the curvature-induced strain energy rises more rapidly as the fiber wall thickens.

Characterizing conical refraction optical tweezers.

PubMed

McDonald, C; McDougall, C; Rafailov, E; McGloin, D

2014-12-01

Conical refraction occurs when a beam of light travels through an appropriately cut biaxial crystal. By focusing the conically refracted beam through a high numerical aperture microscope objective, conical refraction optical tweezers can be created, allowing for particle manipulation in both Raman spots, and in the Lloyd/Poggendorff rings. We present a thorough quantification of the trapping properties of such a beam, focusing on the trap stiffness, and how this varies with trap power and trapped particle location. We show that the lower Raman spot can be thought of as a single-beam optical gradient force trap, while radiation pressure dominates in the upper Raman spot, leading to optical levitation rather than trapping. Particles in the Lloyd/Poggendorff rings experience a lower trap stiffness than particles in the lower Raman spot, but benefit from rotational control.

Flexible particle manipulation techniques with conical refraction-based optical tweezers

NASA Astrophysics Data System (ADS)

McDougall, C.; Henderson, Robert; Carnegie, David J.; Sokolovskii, Grigorii S.; Rafailov, Edik U.; McGloin, David

2012-10-01

We present an optimized optical tweezers system based upon the conical refraction of circularly polarized light in a biaxial crystal. The described optical arrangement avoids distortions to the Lloyd plane rings that become apparent when working with circularly polarized light in conventional optical tweezers. We demonstrate that the intensity distribution of the conically diffracted light permits optical manipulation of high and low refractive index particles simultaneously. Such trapping is in three dimensions and not limited to the Lloyd plane rings. By removal of a quarter waveplate the system also permits the study of linearly polarized conical refraction. We show that particle position in the Raman plane is determined by beam power, and indicates that true optical tweezing is not taking place in this part of the beam.

Characterizing conical refraction optical tweezers

NASA Astrophysics Data System (ADS)

McDonald, C.; McDougall, C.; Rafailov, E.; McGloin, D.

2014-12-01

Conical refraction occurs when a beam of light travels through an appropriately cut biaxial crystal. By focussing the conically refracted beam through a high numerical aperture microscope objective, conical refraction optical tweezers can be created, allowing for particle manipulation in both Raman spots and in the Lloyd/Poggendorff rings. We present a thorough quantification of the trapping properties of such a beam, focussing on the trap stiffness and how this varies with trap power and trapped particle location. We show that the lower Raman spot can be thought of as a single-beam optical gradient force trap, while radiation pressure dominates in the upper Raman spot, leading to optical levitation rather than trapping. Particles in the Lloyd/Poggendorff rings experience a lower trap stiffness than particles in the lower Raman spot but benefit from rotational control.

Floating seal system for rotary devices

DOEpatents

Banasiuk, Hubert A.

1983-01-01

This invention relates to a floating seal system for rotary devices to reduce gas leakage around the rotary device in a duct and across the face of the rotary device to an adjacent duct. The peripheral seal bodies are made of resilient material having a generally U-shaped cross section wherein one of the legs is secured to a support member and the other of the legs forms a contacting seal against the rotary device. The legs of the peripheral seal form an extended angle of intersection of about 10.degree. to about 30.degree. in the unloaded condition to provide even sealing forces around the periphery of the rotary device. The peripheral seal extends around the periphery of the support member except where intersected by radial seals which reduce gas leakage across the face of the rotary device and between adjacent duct portions. The radial seal assembly is fabricated from channel bars, the smaller channel bar being secured to the divider of the support member and a larger inverted rigid floating channel bar having its legs freely movable over the legs of the smaller channel bar forming therewith a tubular channel. A resilient flexible tube is positioned within the tubular channel for substantially its full length to reduce gas leakage across the tubular channel. A spacer extends beyond the face of the floating channel near each end of the floating channel a distance to provide desired clearance between the floating channel and the face of the rotary device.

Floating seal system for rotary devices

DOEpatents

Banasiuk, H.A.

1983-08-23

This invention relates to a floating seal system for rotary devices to reduce gas leakage around the rotary device in a duct and across the face of the rotary device to an adjacent duct. The peripheral seal bodies are made of resilient material having a generally U-shaped cross section wherein one of the legs is secured to a support member and the other of the legs forms a contacting seal against the rotary device. The legs of the peripheral seal form an extended angle of intersection of about 10[degree] to about 30[degree] in the unloaded condition to provide even sealing forces around the periphery of the rotary device. The peripheral seal extends around the periphery of the support member except where intersected by radial seals which reduce gas leakage across the face of the rotary device and between adjacent duct portions. The radial seal assembly is fabricated from channel bars, the smaller channel bar being secured to the divider of the support member and a larger inverted rigid floating channel bar having its legs freely movable over the legs of the smaller channel bar forming therewith a tubular channel. A resilient flexible tube is positioned within the tubular channel for substantially its full length to reduce gas leakage across the tubular channel. A spacer extends beyond the face of the floating channel near each end of the floating channel a distance to provide desired clearance between the floating channel and the face of the rotary device. 5 figs.

Manufacture of conical springs with elastic medium technology improvement

NASA Astrophysics Data System (ADS)

Kurguzov, S. A.; Mikhailova, U. V.; Kalugina, O. B.

2018-01-01

This article considers the manufacturing technology improvement by using an elastic medium in the stamping tool forming space to improve the conical springs performance characteristics and reduce the costs of their production. Estimation technique of disk spring operational properties is developed by mathematical modeling of the compression process during the operation of a spring. A technique for optimizing the design parameters of a conical spring is developed, which ensures a minimum voltage value when operated in the edge of the spring opening.

Acute Inhalation Toxicity and Blood Absorption of 2,4-Dinitroanisole (DNAN) in Rats

DTIC Science & Technology

2015-03-17

stainless steel cylinders with conical nose pieces. Rats were positioned in the exposure cylinder such that their noses were at the conical end of the...performed using a 16 gauge x 2-inch stainless steel gavage needle. A 16 milligram per milliliter (mg/mL) suspension of DNAN in corn oil was used for oral...considered to be the most appropriate mode. Rats will be individually restrained during exposure in perforated, stainless steel cylinders with conical

Lidar Data Products and Applications Enabled by Conical Scanning

NASA Technical Reports Server (NTRS)

Schwemmer, Geary K.; Miller, David O.; Wilkerson, Thomas D.; Lee, Sang-Woo

2004-01-01

Several new data products and applications for elastic backscatter lidar are achieved using simple conical scanning. Atmospheric boundary layer spatial and temporal structure is revealed with resolution not possible with static pointing lidars. Cloud fractional coverage as a function of altitude is possible with high temporal resolution. Wind profiles are retrieved from the cloud and aerosol structure motions revealed by scanning. New holographic technology will soon allow quasi-conical scanning and push-broom lidar imaging without mechanical scanning, high resolution, on the order of seconds.

Simple construction and performance of a conical plastic cryocooler

NASA Technical Reports Server (NTRS)

Lambert, N.

1985-01-01

Low power cryocoolers with conical displacers offer several advantages over stepped displacers. The described fabrication process allows quick and reproducible manufacturing of plastic conical displacer units. This could be of commercial interest, but it also makes systematic optimization feasible by constructing a number of different models. The process allows for a wide range of displacer profiles. Low temperature performance as dominated by regenerator losses, and several effects are discussed. A simple device is described which controls gas flow during expansion.

Centrifugal Size-Separation Sieve for Granular Materials

NASA Technical Reports Server (NTRS)

Walton, Otis (Inventor); Dreyer, Christopher (Inventor); Riedel, Edward (Inventor)

2015-01-01

A centrifugal sieve and method utilizes centrifugal force in rapidly-rotated cylindrical or conical screens as the primary body force contributing to size segregation. Within the centrifugal acceleration field, vibration and/or shearing flows are induced to facilitate size segregation and eventual separation of the fines from the coarse material. Inside a rotating cylindrical or conical screen, a separately-rotated screw auger blade can be used to transport material along the rotating cylinder or conical wall and to induce shearing in the material.

High Velocity Jet Noise Source Location and Reduction. Task 2. Theoretical Developments and Basic Experiments.

DTIC Science & Technology

1978-05-01

Measured Flight Effect for J85/ Aerotrain Conical Nozzle, 400 ft Sideline. 360 4-149. Comparison of Predicted and Measured Flight Velocity Exponent m for J85... Aerotrain Conical Nozzle. 362 4-150. Comparison of Measured and Predicted Flight Noise Spectra for J85/ Aerotrain Conical Nozzle, V = 2200 fps, 400 ft...Bertin Aerotrain simulated flight noise results which were obtained by Clapper, et al.( 72) in Task 4 of this program. Fig- ure 4-148 shows the

SU-F-T-28: Evaluation of BEBIG HDR Co-60 After-Loading System for Skin Cancer Treatment Using Conical Surface Applicator

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

Safigholi, H; Soliman, A; Song, W Y

Purpose: To evaluate the possibility of utilizing the BEBIG HDR 60Co remote after-loading system for malignant skin surface treatment using Monte Carlo (MC) simulation technique. Methods: First TG-43 parameters of BEBIG-Co-60 and Nucletron Ir-192-mHDR-V2 brachytherapy sources were simulated using MCNP6 code to benchmark the sources against the literature. Second a conical tungsten-alloy with 3-cm diameter of Planning-Target-Volume (PTV) at surface for use with a single stepping HDR source is designed. The HDR source is modeled parallel to treatment plane at the center of the conical applicator with a source surface distance (SSD) of 1.5-cm and a removable plastic end-cap withmore » a 1-mm thickness. Third, MC calculated dose distributions from HDR Co-60 for conical surface applicator were compared with the simulated data using HDR Ir-192 source. The initial calculations were made with the same conical surface applicator (standard-applicator) dimensions as the ones used with the Ir-192 system. Fourth, the applicator wall-thickness for the Co-60 system was increased (doubled) to diminish leakage dose to levels received when using the Ir-192 system. With this geometry, percentage depth dose (PDD), and relative 2D-dose profiles in transverse/coronal planes were normalized at 3-mm prescription-depth evaluated along the central axis. Results: PDD for Ir-192 and Co-60 were similar with standard and thick-walled applicator. 2D-relative dose distribution of Co-60, inside the standard-conical-applicator, generated higher penumbra (7.6%). For thick-walled applicator, it created smaller penumbra (<4%) compared to Ir-192 source in the standard-conicalapplicator. Dose leakage outside of thick-walled applicator with Co-60 source was approximately equal (≤3%) with standard applicator using Ir-192 source. Conclusion: Skin cancer treatment with equal quality can be performed with Co-60 source and thick-walled conical applicators instead of Ir-192 with standard applicators. These conical surface applicator must be used with a protective plastic end-cap to eliminate electron contamination and over-dosage of the skin.« less

Growing C-D-R (Cedar): Working the Intersections of Interest Convergence and Whiteness as Property in the Affirmative Action Legal Debate

ERIC Educational Resources Information Center

Thompson Dorsey, Dana N.; Venzant Chambers, Terah T.

2014-01-01

In this article we extend Bell's work on interest convergence by using Harris' work on whiteness as property to articulate a cycle of interest convergence, interest divergence, and imperialistic reclamation, or convergence-divergence-reclamation (C-D-R, pronounced "cedar"). We then apply the C-D-R cycle lens to the evolution of federal…

Why Do Some Preservice Teachers Trust Digital Technology and Others Don't? Conceptualizing the Intersection of Trust, Technology, and Education

ERIC Educational Resources Information Center

Francis, Andrea Ploucher

2010-01-01

With the increased availability of technology to teachers, it becomes important for researchers and educators alike to understand why teachers choose to use technology for educational purposes. In this study, I use a weak version of the Computers as Social Actors (CASA) hypothesis (Reeves and Nass, 1996; Nass and Moon, 2000) to extend the concept…

A new species of Pristimantis from southern Ecuador (Anura, Craugastoridae).

PubMed

Székely, Paul; Cogălniceanu, Dan; Székely, Diana; Páez, Nadia; Ron, Santiago R

2016-01-01

A new species of Pristimantis is described from Reserva Buenaventura, southern Ecuador, at elevations between 878 and 1082 m. A molecular phylogeny based on nuclear and mitochondrial genes shows that the new species is closely related to Pristimantis phoxocephalus, Pristimantis riveti, and Pristimantis versicolor. The new species differs from them and other morphologically similar congeners in having a low W-shaped dermal ridge in the scapular region, a large conical tubercle on the upper eyelid and on the heel, a thin mid dorsal fold, and a longitudinal lateral fold starting behind the tympanic fold and extending along the anterior two thirds of the flank. The new species inhabits cloud forests in the Pacific slopes of the Andes.

Light Trapping, Absorption and Solar Energy Harvesting by Artificial Materials

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

John, Sajeev

2014-06-04

We have studied light trapping in conical pore silicon photonic crystal architectures. We find considerable improvement in solar absorption (relative to nanowires) in a square lattice of conical nano-pores.

Interactive Reference Point Procedure Based on the Conic Scalarizing Function

PubMed Central

2014-01-01

In multiobjective optimization methods, multiple conflicting objectives are typically converted into a single objective optimization problem with the help of scalarizing functions. The conic scalarizing function is a general characterization of Benson proper efficient solutions of non-convex multiobjective problems in terms of saddle points of scalar Lagrangian functions. This approach preserves convexity. The conic scalarizing function, as a part of a posteriori or a priori methods, has successfully been applied to several real-life problems. In this paper, we propose a conic scalarizing function based interactive reference point procedure where the decision maker actively takes part in the solution process and directs the search according to her or his preferences. An algorithmic framework for the interactive solution of multiple objective optimization problems is presented and is utilized for solving some illustrative examples. PMID:24723795

Passively-coupled, low-coherence interferometric duct profiling with an astigmatism-corrected conical mirror.

PubMed

Ford, Helen D; Tatam, Ralph P

2017-04-17

Duct-profiling in test samples up to 25 mm in diameter has been demonstrated using a passive, low-coherence probe head with a depth resolution of 7.8 μm, incorporating an optical-fibre-linked conical mirror addressed by a custom-built array of single-mode fibres. Zemax modelling, and experimental assessment of instrument performance, show that degradation of focus, resulting from astigmatism introduced by the conical mirror, is mitigated by the introduction of a novel lens element. This enables a good beam focus to be achieved at distances of tens of millimetres from the cone axis, not achievable when the cone is used alone. Incorporation of the additional lens element is shown to provide a four-fold improvement in lateral imaging resolution, when compared with reflection from the conical mirror alone.

Spherical means of solutions of partial differential equations in a conical region

NASA Technical Reports Server (NTRS)

Ting, L.

1974-01-01

The spherical means of the solutions of a linear partial differential equation Lu = f in a conical region are studied. The conical region is bounded by a surface generated by curvilinear ti surfaces. The spherical mean is the average of u over a constant ti surface. The conditions on the linear differential operator, L, and on the orthogonal coordinates (ti, eta, zeta) are established so that the spherical mean of the solution subjected to the appropriate boundary and initial conditions can be determined directly as a problem with only space variable. Conditions are then established so that the spherical mean of the solution in one concial region will be proportional to that of a known solution in another conical region. Applications to various problems of mathematical physics and their physical interpretations are presented.

Hole Feature on Conical Face Recognition for Turning Part Model

NASA Astrophysics Data System (ADS)

Zubair, A. F.; Abu Mansor, M. S.

2018-03-01

Computer Aided Process Planning (CAPP) is the bridge between CAD and CAM and pre-processing of the CAD data in the CAPP system is essential. For CNC turning part, conical faces of part model is inevitable to be recognised beside cylindrical and planar faces. As the sinus cosines of the cone radius structure differ according to different models, face identification in automatic feature recognition of the part model need special intention. This paper intends to focus hole on feature on conical faces that can be detected by CAD solid modeller ACIS via. SAT file. Detection algorithm of face topology were generated and compared. The study shows different faces setup for similar conical part models with different hole type features. Three types of holes were compared and different between merge faces and unmerge faces were studied.

Styrene recovery from polystyrene by flash pyrolysis in a conical spouted bed reactor.

PubMed

Artetxe, Maite; Lopez, Gartzen; Amutio, Maider; Barbarias, Itsaso; Arregi, Aitor; Aguado, Roberto; Bilbao, Javier; Olazar, Martin

2015-11-01

Continuous pyrolysis of polystyrene has been studied in a conical spouted bed reactor with the main aim of enhancing styrene monomer recovery. Thermal degradation in a thermogravimetric analyser was conducted as a preliminary study in order to apply this information in the pyrolysis in the conical spouted bed reactor. The effects of temperature and gas flow rate in the conical spouted bed reactor on product yield and composition have been determined in the 450-600°C range by using a spouting velocity from 1.25 to 3.5 times the minimum one. Styrene yield is strongly influenced by both temperature and gas flow rate, with the maximum yield being 70.6 wt% at 500°C and a gas velocity twice the minimum one. Copyright © 2015 Elsevier Ltd. All rights reserved.

Extended Maptree: a Representation of Fine-Grained Topology and Spatial Hierarchy of Bim

NASA Astrophysics Data System (ADS)

Wu, Y.; Shang, J.; Hu, X.; Zhou, Z.

2017-09-01

Spatial queries play significant roles in exchanging Building Information Modeling (BIM) data and integrating BIM with indoor spatial information. However, topological operators implemented for BIM spatial queries are limited to qualitative relations (e.g. touching, intersecting). To overcome this limitation, we propose an extended maptree model to represent the fine-grained topology and spatial hierarchy of indoor spaces. The model is based on a maptree which consists of combinatorial maps and an adjacency tree. Topological relations (e.g., adjacency, incidence, and covering) derived from BIM are represented explicitly and formally by extended maptrees, which can facilitate the spatial queries of BIM. To construct an extended maptree, we first use a solid model represented by vertical extrusion and boundary representation to generate the isolated 3-cells of combinatorial maps. Then, the spatial relationships defined in IFC are used to sew them together. Furthermore, the incremental edges of extended maptrees are labeled as removed 2-cells. Based on this, we can merge adjacent 3-cells according to the spatial hierarchy of IFC.

Topologically massive magnetic monopoles

NASA Astrophysics Data System (ADS)

Aliev, A. N.; Nutku, Y.; Saygili, K.

2000-10-01

We show that in the Maxwell-Chern-Simons theory of topologically massive electrodynamics the Dirac string of a monopole becomes a cone in anti-de Sitter space with the opening angle of the cone determined by the topological mass, which in turn is related to the square root of the cosmological constant. This proves to be an example of a physical system, a priori completely unrelated to gravity, which nevertheless requires curved spacetime for its very existence. We extend this result to topologically massive gravity coupled to topologically massive electrodynamics within the framework of the theory of Deser, Jackiw and Templeton. The two-component spinor formalism, which is a Newman-Penrose type approach for three dimensions, is extended to include both the electrodynamical and gravitational topologically massive field equations. Using this formalism exact solutions of the coupled Deser-Jackiw-Templeton and Maxwell-Chern-Simons field equations for a topologically massive monopole are presented. These are homogeneous spaces with conical deficit. Pure Einstein gravity coupled to the Maxwell-Chern-Simons field does not admit such a monopole solution.

Measurement and analysis of a small nozzle plume in vacuum

NASA Technical Reports Server (NTRS)

Penko, P. F.; Boyd, I. D.; Meissner, D. L.; Dewitt, K. J.

1993-01-01

Pitot pressures and flow angles are measured in the plume of a nozzle flowing nitrogen and exhausting to a vacuum. Total pressures are measured with Pitot tubes sized for specific regions of the plume and flow angles measured with a conical probe. The measurement area for total pressure extends 480 mm (16 exit diameters) downstream of the nozzle exit plane and radially to 60 mm (1.9 exit diameters) off the plume axis. The measurement area for flow angle extends to 160 mm (5 exit diameters) downstream and radially to 60 mm. The measurements are compared to results from a numerical simulation of the flow that is based on kinetic theory and uses the direct-simulation Monte Carlo (DSMC) method. Comparisons of computed results from the DSMC method with measurements of flow angle display good agreement in the far-field of the plume and improve with increasing distance from the exit plane. Pitot pressures computed from the DSMC method are in reasonably good agreement with experimental results over the entire measurement area.

Applying intersectionality to explore the relations between gendered racism and health among Black women.

PubMed

Lewis, Jioni A; Williams, Marlene G; Peppers, Erica J; Gadson, Cecile A

2017-10-01

The purpose of this study was to apply an intersectionality framework to explore the influence of gendered racism (i.e., intersection of racism and sexism) on health outcomes. Specifically, we applied intersectionality to extend a biopsychosocial model of racism to highlight the psychosocial variables that mediate and moderate the influence of gendered racial microaggressions (i.e., subtle gendered racism) on health outcomes. In addition, we tested aspects of this conceptual model by exploring the influence of gendered racial microaggressions on the mental and physical health of Black women. In addition, we explored the mediating role of coping strategies and the moderating role of gendered racial identity centrality. Participants were 231 Black women who completed an online survey. Results from regression analyses indicated that gendered racial microaggressions significantly predicted both self-reported mental and physical health outcomes. In addition, results from mediation analyses indicated that disengagement coping significantly mediated the link between gendered racial microaggressions and negative mental and physical health. In addition, a moderated mediation effect was found, such that individuals who reported a greater frequency of gendered racial microaggressions and reported lower levels of gendered racial identity centrality tended to use greater disengagement coping, which in turn, was negatively associated with mental and physical health outcomes. Findings of this study suggest that gendered racial identity centrality can serve a buffering role against the negative mental and physical health effects of gendered racism for Black women. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Bio-inspired multistructured conical copper wires for highly efficient liquid manipulation.

PubMed

Wang, Qianbin; Meng, Qingan; Chen, Ming; Liu, Huan; Jiang, Lei

2014-09-23

Animal hairs are typical structured conical fibers ubiquitous in natural system that enable the manipulation of low viscosity liquid in a well-controlled manner, which serves as the fundamental structure in Chinese brush for ink delivery in a controllable manner. Here, drawing inspiration from these structure, we developed a dynamic electrochemical method that enables fabricating the anisotropic multiscale structured conical copper wire (SCCW) with controllable conicity and surface morphology. The as-prepared SCCW exhibits a unique ability for manipulating liquid with significantly high efficiency, and over 428 times greater than its own volume of liquid could be therefore operated. We propose that the boundary condition of the dynamic liquid balance behavior on conical fibers, namely, steady holding of liquid droplet at the tip region of the SCCW, makes it an excellent fibrous medium to manipulate liquid. Moreover, we demonstrate that the titling angle of the SCCW can also affect its efficiency of liquid manipulation by virtue of its mechanical rigidity, which is hardly realized by flexible natural hairs. We envision that the bio-inspired SCCW could give inspiration in designing materials and devices to manipulate liquid in a more controllable way and with high efficiency.

Conical scan impact study. Volume 1: General central data processing facility. [multispectral band scanner design alternatives for earth resources data

NASA Technical Reports Server (NTRS)

Ebert, D. H.; Eppes, T. A.; Thomas, D. J.

1973-01-01

The impact of a conical scan versus a linear scan multispectral scanner (MSS) instrument was studied in terms of: (1) design modifications required in framing and continuous image recording devices; and (2) changes in configurations of an all-digital precision image processor. A baseline system was defined to provide the framework for comparison, and included pertinent spacecraft parameters, a conical MSS, a linear MSS, an image recording system, and an all-digital precision processor. Lateral offset pointing of the sensors over a range of plus or minus 20 deg was considered. The study addressed the conical scan impact on geometric, radiometric, and aperture correction of MSS data in terms of hardware and software considerations, system complexity, quality of corrections, throughput, and cost of implementation. It was concluded that: (1) if the MSS data are to be only film recorded, then there is only a nomial concial scan impact on the ground data processing system; and (2) if digital data are to be provided to users on computer compatible tapes in rectilinear format, then there is a significant conical scan impact on the ground data processing system.

Thermokinetics of heterogeneous droplet nucleation on conically textured substrates.

PubMed

Singha, Sanat K; Das, Prasanta K; Maiti, Biswajit

2015-11-28

Within the framework of the classical theory of heterogeneous nucleation, a thermokinetic model is developed for line-tension-associated droplet nucleation on conical textures considering growth or shrinkage of the formed cluster due to both interfacial and peripheral monomer exchange and by considering different geometric configurations. Along with the principle of free energy extremization, Katz kinetic approach has been employed to study the effect of substrate conicity and wettability on the thermokinetics of heterogeneous water droplet nucleation. Not only the peripheral tension is found to have a considerable effect on the free energy barrier but also the substrate hydrophobicity and hydrophilicity are observed to switch over their roles between conical crest and trough for different growth rates of the droplet. Besides, the rate of nucleation increases and further promotes nucleation for negative peripheral tension as it diminishes the free energy barrier appreciably. Moreover, nucleation inhibition can be achievable for positive peripheral tension due to the enhancement of the free energy barrier. Analyzing all possible geometric configurations, the hydrophilic narrower conical cavity is found to be the most preferred nucleation site. These findings suggest a physical insight into the context of surface engineering for the promotion or the suppression of nucleation on real or engineered substrates.

INTERIOR VIEW OF THE FIRST FLOOR, SHOWING COLUMNS WITH CONICAL ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

INTERIOR VIEW OF THE FIRST FLOOR, SHOWING COLUMNS WITH CONICAL CAPITALS. VIEW FACING SOUTH. - U.S. Naval Base, Pearl Harbor, Aviation Storehouse, Vincennes Avenue at Simms Street, Pearl City, Honolulu County, HI

Transient analysis using conical shell elements

NASA Technical Reports Server (NTRS)

Yang, J. C. S.; Goeller, J. E.; Messick, W. T.

1973-01-01

The use of the NASTRAN conical shell element in static, eigenvalue, and direct transient analyses is demonstrated. The results of a NASTRAN static solution of an externally pressurized ring-stiffened cylinder agree well with a theoretical discontinuity analysis. Good agreement is also obtained between the NASTRAN direct transient response of a uniform cylinder to a dynamic end load and one-dimensional solutions obtained using a method of characteristics stress wave code and a standing wave solution. Finally, a NASTRAN eigenvalue analysis is performed on a hydroballistic model idealized with conical shell elements.

Fabrication of self-organized conical microstructures by excimer laser irradiation of cyanoacrylate-carbon nanotube composites

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

Liu Yuming; Liu Liang; Fan Shoushan

2005-02-07

Self-organized conical microstructures are fabricated by 308 nm XeCl excimer laser irradiation of cyanoacrylate-carbon nanotube composites in air. The morphology of the surface on the composite films is studied, varying the total number and fluence of the applied laser pulses. A simple mechanism of the fabrication based on the evaporation of cyanoacrylate and the burning of carbon nanotubes is proposed. The conical peak structures of cyanoacrylate-carbon nanotube composite films show good field-emission properties. Similar structures are also observed on carbon nanotube arrays.

Indications of conical emission of charged hadrons at the BNL relativistic heavy ion collider.

PubMed

Abelev, B I; Aggarwal, M M; Ahammed, Z; Anderson, B D; Arkhipkin, D; Averichev, G S; Bai, Y; Balewski, J; Barannikova, O; Barnby, L S; Baudot, J; Baumgart, S; Beavis, D R; Bellwied, R; Benedosso, F; Betts, R R; Bhardwaj, S; Bhasin, A; Bhati, A K; Bichsel, H; Bielcik, J; Bielcikova, J; Biritz, B; Bland, L C; Bombara, M; Bonner, B E; Botje, M; Bouchet, J; Braidot, E; Brandin, A V; Bruna, E; Bueltmann, S; Burton, T P; Bystersky, M; Cai, X Z; Caines, H; Calderón de la Barca Sánchez, M; Callner, J; Catu, O; Cebra, D; Cendejas, R; Cervantes, M C; Chajecki, Z; Chaloupka, P; Chattopadhyay, S; Chen, H F; Chen, J H; Chen, J Y; Cheng, J; Cherney, M; Chikanian, A; Choi, K E; Christie, W; Chung, S U; Clarke, R F; Codrington, M J M; Coffin, J P; Cormier, T M; Cosentino, M R; Cramer, J G; Crawford, H J; Das, D; Dash, S; Daugherity, M; De Silva, C; de Moura, M M; Dedovich, T G; Dephillips, M; Derevschikov, A A; de Souza, R Derradi; Didenko, L; Djawotho, P; Dogra, S M; Dong, X; Drachenberg, J L; Draper, J E; Du, F; Dunlop, J C; Dutta Mazumdar, M R; Edwards, W R; Efimov, L G; Elhalhuli, E; Elnimr, M; Emelianov, V; Engelage, J; Eppley, G; Erazmus, B; Estienne, M; Eun, L; Fachini, P; Fatemi, R; Fedorisin, J; Feng, A; Filip, P; Finch, E; Fine, V; Fisyak, Y; Gagliardi, C A; Gaillard, L; Gangadharan, D R; Ganti, M S; Garcia-Solis, E; Ghazikhanian, V; Ghosh, P; Gorbunov, Y N; Gordon, A; Grebenyuk, O; Grosnick, D; Grube, B; Guertin, S M; Guimaraes, K S F F; Gupta, A; Gupta, N; Guryn, W; Haag, B; Hallman, T J; Hamed, A; Harris, J W; He, W; Heinz, M; Heppelmann, S; Hippolyte, B; Hirsch, A; Hjort, E; Hoffman, A M; Hoffmann, G W; Hofman, D J; Hollis, R S; Huang, H Z; Humanic, T J; Igo, G; Iordanova, A; Jacobs, P; Jacobs, W W; Jakl, P; Jin, F; Jones, P G; Joseph, J; Judd, E G; Kabana, S; Kajimoto, K; Kang, K; Kapitan, J; Kaplan, M; Keane, D; Kechechyan, A; Kettler, D; Khodyrev, V Yu; Kiryluk, J; Kisiel, A; Klein, S R; Knospe, A G; Kocoloski, A; Koetke, D D; Kopytine, M; Kotchenda, L; Kouchpil, V; Kravtsov, P; Kravtsov, V I; Krueger, K; Krus, M; Kuhn, C; Kumar, L; Kurnadi, P; Lamont, M A C; Landgraf, J M; Lapointe, S; Lauret, J; Lebedev, A; Lednicky, R; Lee, C-H; Levine, M J; Li, C; Li, Y; Lin, G; Lin, X; Lindenbaum, S J; Lisa, M A; Liu, F; Liu, H; Liu, J; Liu, L; Ljubicic, T; Llope, W J; Longacre, R S; Love, W A; Lu, Y; Ludlam, T; Lynn, D; Ma, G L; Ma, Y G; Mahapatra, D P; Majka, R; Mall, O I; Mangotra, L K; Manweiler, R; Margetis, S; Markert, C; Matis, H S; Matulenko, Yu A; McShane, T S; Meschanin, A; Millane, J; Miller, M L; Minaev, N G; Mioduszewski, S; Mischke, A; Mitchell, J; Mohanty, B; Molnar, L; Morozov, D A; Munhoz, M G; Nandi, B K; Nattrass, C; Nayak, T K; Nelson, J M; Nepali, C; Netrakanti, P K; Ng, M J; Nogach, L V; Nurushev, S B; Odyniec, G; Ogawa, A; Okada, H; Okorokov, V; Olson, D; Pachr, M; Page, B S; Pal, S K; Pandit, Y; Panebratsev, Y; Pawlak, T; Peitzmann, T; Perevoztchikov, V; Perkins, C; Peryt, W; Phatak, S C; Planinic, M; Pluta, J; Poljak, N; Poskanzer, A M; Potukuchi, B V K S; Prindle, D; Pruneau, C; Pruthi, N K; Putschke, J; Raniwala, R; Raniwala, S; Ray, R L; Reed, R; Ridiger, A; Ritter, H G; Roberts, J B; Rogachevskiy, O V; Romero, J L; Rose, A; Roy, C; Ruan, L; Russcher, M J; Rykov, V; Sahoo, R; Sakrejda, I; Sakuma, T; Salur, S; Sandweiss, J; Sarsour, M; Schambach, J; Scharenberg, R P; Schmitz, N; Seger, J; Selyuzhenkov, I; Seyboth, P; Shabetai, A; Shahaliev, E; Shao, M; Sharma, M; Shi, S S; Shi, X-H; Sichtermann, E P; Simon, F; Singaraju, R N; Skoby, M J; Smirnov, N; Snellings, R; Sorensen, P; Sowinski, J; Spinka, H M; Srivastava, B; Stadnik, A; Stanislaus, T D S; Staszak, D; Strikhanov, M; Stringfellow, B; Suaide, A A P; Suarez, M C; Subba, N L; Sumbera, M; Sun, X M; Sun, Y; Sun, Z; Surrow, B; Symons, T J M; Szanto de Toledo, A; Takahashi, J; Tang, A H; Tang, Z; Tarnowsky, T; Thein, D; Thomas, J H; Tian, J; Timmins, A R; Timoshenko, S; Tlusty, D; Tokarev, M; Trainor, T A; Tram, V N; Trattner, A L; Trentalange, S; Tribble, R E; Tsai, O D; Ulery, J; Ullrich, T; Underwood, D G; Van Buren, G; van Leeuwen, M; Vander Molen, A M; Vanfossen, J A; Varma, R; Vasconcelos, G M S; Vasilevski, I M; Vasiliev, A N; Videbaek, F; Vigdor, S E; Viyogi, Y P; Vokal, S; Voloshin, S A; Wada, M; Waggoner, W T; Wang, F; Wang, G; Wang, J S; Wang, Q; Wang, X; Wang, X L; Wang, Y; Webb, J C; Westfall, G D; Whitten, C; Wieman, H; Wissink, S W; Witt, R; Wu, Y; Xu, N; Xu, Q H; Xu, Y; Xu, Z; Yepes, P; Yoo, I-K; Yue, Q; Zawisza, M; Zbroszczyk, H; Zhan, W; Zhang, H; Zhang, S; Zhang, W M; Zhang, Y; Zhang, Z P; Zhao, Y; Zhong, C; Zhou, J; Zoulkarneev, R; Zoulkarneeva, Y; Zuo, J X

2009-02-06

Three-particle azimuthal correlation measurements with a high transverse momentum trigger particle are reported for pp, d+Au, and Au+Au collisions at sqrt[s_{NN}]=200 GeV by the STAR experiment. Dijet structures are observed in pp, d+Au and peripheral Au+Au collisions. An additional structure is observed in central Au+Au data, signaling conical emission of correlated charged hadrons. The conical emission angle is found to be theta=1.37+/-0.02(stat)-0.07+0.06(syst), independent of p_{ perpendicular}.

High Velocity Jet Noise Source Location and Reduction. Task 5. Investigation of ’In-Flight’ Aeroacoustic Effects on Suppressed Exhausts.

DTIC Science & Technology

1979-01-01

Characteristics - V z 1640ft/sec, ma 72 7-26. Comparison of Aerotrain and 4.0 in. Conical Nozzle OASPL Characteristics. 75 7-27. Comparison of Acrotrain and 4.0 in...Conical Nozzle PNL Characteristics. 76 ix LIST OF ILLUSTRATIONS (Continued) Figure Page 7-28. Conical Nozzle Spectra Comparisons with Aerotrain . 77 7...free jet and Aerotrain Test Series (References 6, 9, & 10) are used for com.aring all the static and flight noise results from the above scale model

An Airborne Conical Scanning Millimeter-Wave Imaging Radiometer (CoSMIR)

NASA Technical Reports Server (NTRS)

Piepmeier, J.; Racette, P.; Wang, J.; Crites, A.; Doiron, T.; Engler, C.; Lecha, J.; Powers, M.; Simon, E.; Triesky, M.;

The 24 GHz measurements of 2.2 lambda conical horn antennas illuminating a conducting sheet

NASA Technical Reports Server (NTRS)

Cross, A. E.; Marshall, R. E.; Hearn, C. P.; Neece, R. T.

1993-01-01

Monostatic reflection-coefficient magnitude, absolute value of Gamma, measurements occurring between a radiating horn and a metal reflecting plate are presented for a family of three 2.2 lambda diameter conical horn antennas. The three horns have different aperture phase deviations: 6 deg, 22.5 deg, and 125 deg. Measurements of the magnitude of absolute value of Gamma as a function of horn-plate separation (d) extend from an effective antenna aperture short (d = O) to beyond the far-field boundary (d = 2D(sup 2)/lambda, where D is the antenna diameter). Measurement data are presented with various physical environments for each of the horns. Measured scalar data are compared with theoretical data from two models, a numerical model for a circular waveguide aperture in a ground plane and a scalar diffraction theory model. This work was conducted in support of the development effort for a spaceborne multifrequency microwave reflectometer designed to accurately determine the distance from a space vehicle's surface to a reflecting plasma boundary. The metal reflecting plate was used to simulate the RF reflectivity of a critically dense plasma. The resulting configuration, a ground plane mounted aperture facing a reflecting plane in close proximity, produces a strong interaction between the ground plane and the reflecting plate, especially at integral half-wavelength separations. The transition coefficient is characterized by large amplitude variations.

How is the presence of horizons and localized matter encoded in the entanglement entropy?

NASA Astrophysics Data System (ADS)

Cadoni, Mariano; Jain, Parul

2017-05-01

Motivated by the new theoretical paradigm that views space-time geometry as emerging from the entanglement of a pre-geometric theory, we investigate the issue of the signature of the presence of horizons and localized matter on the entanglement entropy (EE) SE for the case of three-dimensional AdS (AdS3) gravity. We use the holographically dual two-dimensional CFT on the torus and the related modular symmetry in order to treat bulk black holes and conical singularities (sourced by pointlike masses not shielded by horizons) on the same footing. In the regime where boundary tori can be approximated by cylinders, we are able to give universal expressions for the EE of black holes and conical singularities. We argue that the presence of horizons/localized matter in the bulk is encoded in the EE in terms of (i) enhancement/reduction of the entanglement of the AdS3 vacuum, (ii) scaling as area/volume of the leading term of the perturbative expansion of SE, (iii) exponential/periodic behavior of SE and (iv) presence of unaccessible regions in the noncompact/compact dimension of the boundary cylinder. In particular, we show that the reduction effect of matter on the entanglement of the vacuum found by Verlinde for the de Sitter vacuum extends to the AdS3 vacuum.

An Experimental Investigation of the Effect of a Canard Control on the Lift, Drag, and Pitching Moment of an Aspect-Ratio 2.0 Triangular Wing Incorporating a Form of Conical Camber

NASA Technical Reports Server (NTRS)

Menees, Gene P.; Boyd, John W.

1959-01-01

The results of an experimental investigation to determine the effect of a canard control on the lift, drag, and pitching-moment characteristics of an aspect-ratio-2.0 triangular wing incorporating a form of conical camber are presented. The canard had a triangular plan form of aspect ratio 2.0 and was mounted in the extended chord plane of the wing. The ratio of the area of the exposed canard panels to the total wing area was 6.9 percent, and the ratio of the total areas was 12.9 percent. Data were obtained at Mach numbers from 0.70 to 2.22 through an angle-of-attack range from -6 deg to +18 deg with the canard on, and with the canard off. To provide a basis for comparison, the canard was also tested with a symmetrical wing having the same plan form, aspect ratio, and thickness distribution as the cambered wing. The results of the investigation showed that at the high subsonic speeds the gain in maximum lift-drag ratio achieved by camber was considerably reduced by the addition of a canard. At the supersonic speeds, the addition of the canard did not change the effect of camber on the maximum lift-drag ratios.

Waardenburg syndrome type I: Dental phenotypes and genetic analysis of an extended family.

PubMed

Sólia-Nasser, L; de Aquino, S-N; Paranaíba, L-M R; Gomes, A; Dos-Santos-Neto, P; Coletta, R-D; Cardoso, A-F; Frota, A-C; Martelli-Júnior, H

2016-05-01

The aim of this study was to describe the pattern of inheritance and the clinical features in a large family with Waardenburg syndrome type I (WS1), detailing the dental abnormalities and screening for PAX3 mutations. To characterize the pattern of inheritance and clinical features, 29 family members were evaluated by dermatologic, ophthalmologic, otorhinolaryngologic and orofacial examination. Molecular analysis of the PAX3 gene was performed. The pedigree of the family,including the last four generations, was constructed and revealed non-consanguineous marriages. Out of 29 descendants, 16 family members showed features of WS1, with 9 members showing two major criteria indicative of WS1. Five patients showed white forelock and iris hypopigmentation, and four showed dystopia canthorum and iris hypopigmentation. Two patients had hearing loss. Dental abnormalities were identified in three family members, including dental agenesis, conical teeth and taurodontism. Sequencing analysis failed to identify mutations in the PAX3 gene. These results confirm that WS1 was transmitted in this family in an autosomal dominant pattern with variable expressivity and high penetrance. The presence of dental manifestations, especially tooth agenesis and conical teeth which resulted in considerable aesthetic impact on affected individuals was a major clinical feature. This article reveals the presence of well-defined dental changes associated with WS1 and tries to establish a possible association between these two entities showing a new spectrum of WS1.

Conical wave propagation and diffraction in two-dimensional hexagonally packed granular lattices

DOE PAGES

Chong, C.; Kevrekidis, P. G.; Ablowitz, M. J.; ...

2016-01-25

We explore linear and nonlinear mechanisms for conical wave propagation in two-dimensional lattices in the realm of phononic crystals. As a prototypical example, a statically compressed granular lattice of spherical particles arranged in a hexagonal packing configuration is analyzed. Upon identifying the dispersion relation of the underlying linear problem, the resulting diffraction properties are considered. Analysis both via a heuristic argument for the linear propagation of a wave packet and via asymptotic analysis leading to the derivation of a Dirac system suggests the occurrence of conical diffraction. This analysis is valid for strong precompression, i.e., near the linear regime. Formore » weak precompression, conical wave propagation is still possible, but the resulting expanding circular wave front is of a nonoscillatory nature, resulting from the complex interplay among the discreteness, nonlinearity, and geometry of the packing. Lastly, the transition between these two types of propagation is explored.« less

A performance comparison of two small rocket nozzles

NASA Technical Reports Server (NTRS)

Arrington, Lynn A.; Reed, Brian D.; Rivera, Angel, Jr.

1996-01-01

An experimental study was conducted on two small rockets (110 N thrust class) to directly compare a standard conical nozzle with a bell nozzle optimized for maximum thrust using the Rao method. In large rockets, with throat Reynolds numbers of greater than 1 x 10(exp 5), bell nozzles outperform conical nozzles. In rockets with throat Reynolds numbers below 1 x 10(exp 5), however, test results have been ambiguous. An experimental program was conducted to test two small nozzles at two different fuel film cooling percentages and three different chamber pressures. Test results showed that for the throat Reynolds number range from 2 x 10(exp 4) to 4 x 10(exp 4), the bell nozzle outperformed the conical nozzle. Thrust coefficients for the bell nozzle were approximately 4 to 12 percent higher than those obtained with the conical nozzle. As expected, testing showed that lowering the fuel film cooling increased performance for both nozzle types.

Free Vibration Characteristics of Functionally Graded Pre-twisted Conical Shells under Rotation

NASA Astrophysics Data System (ADS)

Das, Apurba; Karmakar, Amit

2017-06-01

This article deals with effect of rotation and pretwist angle on free vibration characteristics of functionally graded conical shells. The dynamic equilibrium equation is derived from Lagrange's equation neglecting the Coriolis effect for moderate rotational speeds. The materials properties of conical shell are varied with a power-law distribution of the volume fractions of their constituents through its thickness. Convergence studies are performed in respect of mesh sizes, and comparisons of the present solutions and those reported in open literature are provided to substantiate the accuracy of the proposed method. Computer codes developed to obtain the numerical results for the combined effects of twist angle and rotational speed on the natural frequencies of functionally graded conical shells. The mode shapes for a typical laminate configuration under different conditions are also illustrated. Numerical results are obtained for the non-dimensional fundamental (NDFF) and second frequencies (NDSF).

Observation of Biological Tissues Using Common Path Optical Coherence Tomography with Gold Coated Conical Tip Lens Fiber

NASA Astrophysics Data System (ADS)

Taguchi, K.; Sugiyama, J.; Totsuka, M.; Imanaka, S.

2012-03-01

In this paper, we proposed a high lateral resolution common-path Fourier domain optical coherence tomography(OCT) system with the use of a chemically etched single mode fiber. In our experiments, single mode optical fiber for 1310nm was used for preparing the tapered tips. Our system used a conical microlens that was chemically etched by selective chemical etching technique using an etching solution of buffered hydrofluoric acid (BHF). From experimental results, we verified that our proposed optical coherence tomography system could operate as a common-path Fourier domain OCT system and conical tip lens fiber was very useful for a high lateral resolution common-path Fourier domain OCT system. Furthermore, we could observe a surface of paramecium bursaria and symbiotic chlorella in the paramecium bursaria using gold coated conical-tip fiber in the water.

The rectification of mono- and bivalent ions in single conical nanopores

NASA Astrophysics Data System (ADS)

Wei, Junzhe; Du, Guanghua; Guo, Jinlong; Li, Yaning; Liu, Wenjing; Yao, Huijun; Zhao, Jing; Wu, Ruqun; Chen, Hao; Ponomarov, Artem

2017-08-01

The polyethylene terephthalate (PET) films were irradiated with single 6.9 MeV/u 58Ni19+ ions at the Lanzhou Interdisciplinary Heavy Ion Microbeam (LIHIM), and single conical nanopores were produced by asymmetric chemical etching of the latent ion tracks. Then, the current-voltage (I-V) characteristic was measured in LiCl, NaCl, KCl, MgCl2, and CaCl2 solution at different concentrations to study the transport properties of different cations in the single conical nanopores respectively. The measured I-V data showed that the conical nanopores have rectified transportation of these cations at the applied voltage of between +2 V and -2 V. The rectification coefficient γ of the mono- and bivalent ions was determined in their solution of 0.0001-1 M measured at 1 V, the result showed that the rectification coefficient is dependent on the valence of the ions and the electrolyte solution.

Tapered whiskers are required for active tactile sensation.

PubMed

Hires, Samuel Andrew; Pammer, Lorenz; Svoboda, Karel; Golomb, David

2013-11-19

Many mammals forage and burrow in dark constrained spaces. Touch through facial whiskers is important during these activities, but the close quarters makes whisker deployment challenging. The diverse shapes of facial whiskers reflect distinct ecological niches. Rodent whiskers are conical, often with a remarkably linear taper. Here we use theoretical and experimental methods to analyze interactions of mouse whiskers with objects. When pushed into objects, conical whiskers suddenly slip at a critical angle. In contrast, cylindrical whiskers do not slip for biologically plausible movements. Conical whiskers sweep across objects and textures in characteristic sequences of brief sticks and slips, which provide information about the tactile world. In contrast, cylindrical whiskers stick and remain stuck, even when sweeping across fine textures. Thus the conical whisker structure is adaptive for sensor mobility in constrained environments and in feature extraction during active haptic exploration of objects and surfaces. DOI: http://dx.doi.org/10.7554/eLife.01350.001.

System for the production of plasma

DOEpatents

Bakken, George S.

1978-01-01

The present invention provides a system for the production of a plasma by concentrating and focusing a laser beam on the plasma-forming material with a lightfocusing member which comprises a parabolic axicon in conjunction with a coaxial conical mirror. The apex of the conical mirror faces away from the focus of the parabolic axicon such that the conical mirror serves to produce a virtual line source along the axis of the cone. Consequently, irradiation from a laser parallel to the axis toward the apex of the conical mirror will be concentrated at the focus of the parabolic axicon, impinging upon the plasma-forming material there introduced to produce a plasma. The system is adaptable to irradiation of a target pellet introduced at the focus of the parabolic axicon and offers an advantage in that the target pellet can be irradiated with a high degree of radial and spherical symmetry.

Intelligent Patching of Conceptual Geometry for CFD Analysis

NASA Technical Reports Server (NTRS)

Li, Wu

2010-01-01

The iPatch computer code for intelligently patching surface grids was developed to convert conceptual geometry to computational fluid dynamics (CFD) geometry (see figure). It automatically uses bicubic B-splines to extrapolate (if necessary) each surface in a conceptual geometry so that all the independently defined geometric components (such as wing and fuselage) can be intersected to form a watertight CFD geometry. The software also computes the intersection curves of surface patches at any resolution (up to 10.4 accuracy) specified by the user, and it writes the B-spline surface patches, and the corresponding boundary points, for the watertight CFD geometry in the format that can be directly used by the grid generation tool VGRID. iPatch requires that input geometry be in PLOT3D format where each component surface is defined by a rectangular grid {(x(i,j), y(i,j), z(i,j)):1less than or equal to i less than or equal to m, 1 less than or equal to j less than or equal to n} that represents a smooth B-spline surface. All surfaces in the PLOT3D file conceptually represent a watertight geometry of components of an aircraft on the half-space y greater than or equal to 0. Overlapping surfaces are not allowed, but could be fixed by a utility code "fixp3d". The fixp3d utility code first finds the two grid lines on the two surface grids that are closest to each other in Hausdorff distance (a metric to measure the discrepancies of two sets); then uses one of the grid lines as the transition line, extending grid lines on one grid to the other grid to form a merged grid. Any two connecting surfaces shall have a "visually" common boundary curve, or can be described by an intersection relationship defined in a geometry specification file. The intersection of two surfaces can be at a conceptual level. However, the intersection is directional (along either i or j index direction), and each intersecting grid line (or its spine extrapolation) on the first surface should intersect the second surface. No two intersection relationships will result in a common intersection point of three surfaces. The output files of iPatch are IGES, d3m, and mapbc files that define the CFD geometry in VGRID format. The IGES file gives the NURBS definition of the outer mold line in the geometry. The d3m file defines how the outer mold line is broken into surface patches whose boundary curves are defined by points. The mapbc file specifies what the boundary condition is on each patch and the corresponding NURBS surface definition of each non-planar patch in the IGES file.

Applying Advances in GPM Radiometer Intercalibration and Algorithm Development to a Long-Term TRMM/GPM Global Precipitation Dataset

NASA Astrophysics Data System (ADS)

Berg, W. K.

2016-12-01

The Global Precipitation Mission (GPM) Core Observatory, which was launched in February of 2014, provides a number of advances for satellite monitoring of precipitation including a dual-frequency radar, high frequency channels on the GPM Microwave Imager (GMI), and coverage over middle and high latitudes. The GPM concept, however, is about producing unified precipitation retrievals from a constellation of microwave radiometers to provide approximately 3-hourly global sampling. This involves intercalibration of the input brightness temperatures from the constellation radiometers, development of an apriori precipitation database using observations from the state-of-the-art GPM radiometer and radars, and accounting for sensor differences in the retrieval algorithm in a physically-consistent way. Efforts by the GPM inter-satellite calibration working group, or XCAL team, and the radiometer algorithm team to create unified precipitation retrievals from the GPM radiometer constellation were fully implemented into the current version 4 GPM precipitation products. These include precipitation estimates from a total of seven conical-scanning and six cross-track scanning radiometers as well as high spatial and temporal resolution global level 3 gridded products. Work is now underway to extend this unified constellation-based approach to the combined TRMM/GPM data record starting in late 1997. The goal is to create a long-term global precipitation dataset employing these state-of-the-art calibration and retrieval algorithm approaches. This new long-term global precipitation dataset will incorporate the physics provided by the combined GPM GMI and DPR sensors into the apriori database, extend prior TRMM constellation observations to high latitudes, and expand the available TRMM precipitation data to the full constellation of available conical and cross-track scanning radiometers. This combined TRMM/GPM precipitation data record will thus provide a high-quality high-temporal resolution global dataset for use in a wide variety of weather and climate research applications.

Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods.

PubMed

Gozem, Samer; Melaccio, Federico; Lindh, Roland; Krylov, Anna I; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

2013-10-08

The photoisomerization of the retinal chromophore of visual pigments proceeds along a complex reaction coordinate on a multidimensional surface that comprises a hydrogen-out-of-plane (HOOP) coordinate, a bond length alternation (BLA) coordinate, a single bond torsion and, finally, the reactive double bond torsion. These degrees of freedom are coupled with changes in the electronic structure of the chromophore and, therefore, the computational investigation of the photochemistry of such systems requires the use of a methodology capable of describing electronic structure changes along all those coordinates. Here, we employ the penta-2,4-dieniminium (PSB3) cation as a minimal model of the retinal chromophore of visual pigments and compare its excited state isomerization paths at the CASSCF and CASPT2 levels of theory. These paths connect the cis isomer and the trans isomer of PSB3 with two structurally and energetically distinct conical intersections (CIs) that belong to the same intersection space. MRCISD+Q energy profiles along these paths provide benchmark values against which other ab initio methods are validated. Accordingly, we compare the energy profiles of MRPT2 methods (CASPT2, QD-NEVPT2, and XMCQDPT2) and EOM-SF-CC methods (EOM-SF-CCSD and EOM-SF-CCSD(dT)) to the MRCISD+Q reference profiles. We find that the paths produced with CASSCF and CASPT2 are topologically and energetically different, partially due to the existence of a "locally excited" region on the CASPT2 excited state near the Franck-Condon point that is absent in CASSCF and that involves a single bond, rather than double bond, torsion. We also find that MRPT2 methods as well as EOM-SF-CCSD(dT) are capable of quantitatively describing the processes involved in the photoisomerization of systems like PSB3.

"I wz wondering-uhm could 'Raid' uhm 'e'ffect the brain permanently d'y know?": Some Observations on the Intersection of Speaking and Writing in Calls to a Poison Control Center.

ERIC Educational Resources Information Center

Frankel, Richard M.

1989-01-01

Focuses on how written records are created during calls to a Poison Control Center. Describes the relationship between writing and speaking in this bureaucratic context. Finds that keeping written records extends the length of call processing time, representing a barrier to handling new calls promptly. (MS)

Conical Perspective Image of an Architectural Object Close to Human Perception

NASA Astrophysics Data System (ADS)

Dzwierzynska, Jolanta

2017-10-01

The aim of the study is to develop a method of computer aided constructing conical perspective of an architectural object, which is close to human perception. The conical perspective considered in the paper is a central projection onto a projection surface being a conical rotary surface or a fragment of it. Whereas, the centre of projection is a stationary point or a point moving on a circular path. The graphical mapping results of the perspective representation is realized directly on an unrolled flat projection surface. The projective relation between a range of points on a line and the perspective image of the same range of points received on a cylindrical projection surface permitted to derive formulas for drawing perspective. Next, the analytical algorithms for drawing perspective image of a straight line passing through any two points were formulated. It enabled drawing a perspective wireframe image of a given 3D object. The use of the moving view point as well as the application of the changeable base elements of perspective as the variables in the algorithms enable drawing conical perspective from different viewing positions. Due to this fact, the perspective drawing method is universal. The algorithms are formulated and tested in Mathcad Professional software, but can be implemented in AutoCAD and majority of computer graphical packages, which makes drawing a perspective image more efficient and easier. The presented conical perspective representation, and the convenient method of its mapping directly on the flat unrolled surface can find application for numerous advertisement and art presentations.

On the near UV photophysics of a phenylalanine residue: conformation-dependent ππ* state deactivation revealed by laser spectroscopy of isolated neutral dipeptides.

PubMed

Loquais, Yohan; Gloaguen, Eric; Alauddin, Mohammad; Brenner, Valérie; Tardivel, Benjamin; Mons, Michel

2014-10-28

The primary step of the near UV photophysics of a phenylalanine residue is investigated in one- and two-color pump-probe R2PI nanosecond experiments carried out on specific conformers of the Ac-Gly-Phe-NH2 molecule and related neutral compounds isolated in a supersonic expansion. Compared to toluene, whose ππ* state photophysics is dominated by intersystem crossing with a lifetime of ∼80 ns at the origin, the first ππ* state of Phe in the peptide environment is systematically found to be shorter-lived. The lifetime at the origin of transition is found to be significantly shortened in the presence of a primary amide (-CONH2) group (20-60 ns, depending on the conformer considered), demonstrating the existence of an additional non-radiative relaxation channel related to this chemical group. The quenching effect induced by the peptide environment is still more remarkable beyond the origin of the ππ* state, since vibronic bands of one of the 4 conformers observed (the 27-ribbon conformation) become barely detectable in the ns R2PI experiment, suggesting a significant conformer-selective lifetime shortening (below 100 ps). These results on dipeptides, which extend previous investigations on shorter Phe-containing molecules (N-Ac-Phe-NH2 and N-Ac-Phe-NH-Me), confirm the existence of conformer-dependent non-radiative deactivation processes, whose characteristic timescales range from tens of ns down to hundreds of ps or below. This dynamics is assigned to two distinct mechanisms: a first one, consistent with an excitation energy transfer from the optically active ππ* state to low-lying amide nπ* excited states accessed through conical intersections, especially in the presence of a C-terminal primary amide group (-CONH2); a second one, responsible for the short lifetimes in 2(7) ribbon structures, would be more specifically triggered by phenyl ring vibrational excitations. Implications in terms of spectroscopic probing of Phe in a peptide environment, especially in the presence of a quenching amide group, are discussed.

The near ultraviolet photodissociation dynamics of 2- and 3-substituted thiophenols: Geometric vs. electronic structure effects

NASA Astrophysics Data System (ADS)

Marchetti, Barbara; Karsili, Tolga N. V.; Cipriani, Maicol; Hansen, Christopher S.; Ashfold, Michael N. R.

2017-07-01

The near ultraviolet spectroscopy and photodissociation dynamics of two families of asymmetrically substituted thiophenols (2- and 3-YPhSH, with Y = F and Me) have been investigated experimentally (by H (Rydberg) atom photofragment translational spectroscopy) and by ab initio electronic structure calculations. Photoexcitation in all cases populates the 11ππ* and/or 11πσ* excited states and results in S-H bond fission. Analyses of the experimentally obtained total kinetic energy release (TKER) spectra yield the respective parent S-H bond strengths, estimates of ΔE(A ˜ -X ˜ ), the energy splitting between the ground (X ˜ ) and first excited (A ˜ ) states of the resulting 2-(3-)YPhS radicals, and reveal a clear propensity for excitation of the C-S in-plane bending vibration in the radical products. The companion theory highlights roles for both geometric (e.g., steric effects and intramolecular H-bonding) and electronic (i.e., π (resonance) and σ (inductive)) effects in determining the respective parent minimum energy geometries, and the observed substituent and position-dependent trends in S-H bond strength and ΔE(A ˜ -X ˜ ). 2-FPhSH shows some clear spectroscopic and photophysical differences. Intramolecular H-bonding ensures that most 2-FPhSH molecules exist as the syn rotamer, for which the electronic structure calculations return a substantial barrier to tunnelling from the photoexcited 11ππ* state to the 11πσ* continuum. The 11ππ* ← S0 excitation spectrum of syn-2-FPhSH thus exhibits resolved vibronic structure, enabling photolysis studies with a greater parent state selectivity. Structure apparent in the TKER spectrum of the H + 2-FPhS products formed when exciting at the 11ππ* ← S0 origin is interpreted by assuming unintended photoexcitation of an overlapping resonance associated with syn-2-FPhSH(v33 = 1) molecules. The present data offer tantalising hints that such out-of-plane motion influences non-adiabatic coupling in the vicinity of a conical intersection (between the 11πσ* and ground state potentials at extended S-H bond lengths) and thus the electronic branching in the eventual radical products.

Using Peano Curves to Construct Laplacians on Fractals

NASA Astrophysics Data System (ADS)

Molitor, Denali; Ott, Nadia; Strichartz, Robert

2015-12-01

We describe a new method to construct Laplacians on fractals using a Peano curve from the circle onto the fractal, extending an idea that has been used in the case of certain Julia sets. The Peano curve allows us to visualize eigenfunctions of the Laplacian by graphing the pullback to the circle. We study in detail three fractals: the pentagasket, the octagasket and the magic carpet. We also use the method for two nonfractal self-similar sets, the torus and the equilateral triangle, obtaining appealing new visualizations of eigenfunctions on the triangle. In contrast to the many familiar pictures of approximations to standard Peano curves, that do no show self-intersections, our descriptions of approximations to the Peano curves have self-intersections that play a vital role in constructing graph approximations to the fractal with explicit graph Laplacians that give the fractal Laplacian in the limit.

Efficient HIK SVM learning for image classification.

PubMed

Wu, Jianxin

2012-10-01

Histograms are used in almost every aspect of image processing and computer vision, from visual descriptors to image representations. Histogram intersection kernel (HIK) and support vector machine (SVM) classifiers are shown to be very effective in dealing with histograms. This paper presents contributions concerning HIK SVM for image classification. First, we propose intersection coordinate descent (ICD), a deterministic and scalable HIK SVM solver. ICD is much faster than, and has similar accuracies to, general purpose SVM solvers and other fast HIK SVM training methods. We also extend ICD to the efficient training of a broader family of kernels. Second, we show an important empirical observation that ICD is not sensitive to the C parameter in SVM, and we provide some theoretical analyses to explain this observation. ICD achieves high accuracies in many problems, using its default parameters. This is an attractive property for practitioners, because many image processing tasks are too large to choose SVM parameters using cross-validation.

The intersection of youth masculinities, decreasing homophobia and class: an ethnography.

PubMed

McCormack, Mark

2014-03-01

This article examines the emergence of progressive attitudes toward homosexuality among working-class boys in a sixth form in the south of England to develop an intersectional analysis of class, youth masculinities and decreasing homophobia. Drawing on three months of ethnographic data collection, I find that working-class male youth intellectualize pro-gay attitudes and that homophobic language is almost entirely absent from the setting. I document the presence of homosocial tactility, as well as the valuing of friendship and emotional closeness. However, these behaviours are less pronounced than documented among middle-class boys, and I use these findings to advance understanding of how class influences the development of inclusive attitudes and behaviours. Inclusive masculinity theory is used to understand these findings, refining the theory and extending it to a new demographic. © London School of Economics and Political Science 2014.

Negotiating identity at the intersection of paediatric and genetic medicine: the parent as facilitator, narrator and patient.

PubMed

Dimond, Rebecca

2014-01-01

This article identifies a significant transformation in the role and identity of parents accompanying their child to clinic. This shift is a product of the intersection between paediatric and genetic medicine, where parents play a critical role in providing information about their child, family and ultimately, about themselves. To provide a context for this matrix, two broad areas of sociological inquiry are highlighted. The first is explanations of the role a parent plays in paediatric medicine and the second is the diagnostic process in paediatric genetics and the implications for parent and child identities. Drawing from an ethnographic study of clinical consultations, attention is paid to the changing role of parenthood and the extended role of patienthood in paediatric genetic medicine. © 2013 The Author. Sociology of Health & Illness © 2013 Foundation for the Sociology of Health & Illness/John Wiley & Sons Ltd.

DETAIL OF SPARE CONICAL CRUSHER AND GRINDING BURR WHEELS REMOVED ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

DETAIL OF SPARE CONICAL CRUSHER AND GRINDING BURR WHEELS REMOVED FROM THE MILLING MACHINE. - F. & H. Benning Company Oyster Mill, 14430 Solomons Island Road (moved from 1014 Benning Road, Galesville, Anne Arundel County, Maryland), Solomons, Calvert County, MD

Power of the Poincaré group: elucidating the hidden symmetries in focal conic domains.

PubMed

Alexander, Gareth P; Chen, Bryan Gin-Ge; Matsumoto, Elisabetta A; Kamien, Randall D

2010-06-25

Focal conic domains are typically the "smoking gun" by which smectic liquid crystalline phases are identified. The geometry of the equally spaced smectic layers is highly generic but, at the same time, difficult to work with. In this Letter we develop an approach to the study of focal sets in smectics which exploits a hidden Poincaré symmetry revealed only by viewing the smectic layers as projections from one-higher dimension. We use this perspective to shed light upon several classic focal conic textures, including the concentric cyclides of Dupin, polygonal textures, and tilt-grain boundaries.

Separation of particulate from flue gas of fossil fuel combustion and gasification

DOEpatents

Yang, W.C.; Newby, R.A.; Lippert, T.E.

1997-08-05

The gas from combustion or gasification of fossil fuel contains fly ash and other particulates. The fly ash is separated from the gas in a plurality of standleg moving granular-bed filter modules. Each module includes a dipleg through which the bed media flows into the standleg. The bed media forms a first filter bed having an upper mass having a first frusto-conical surface in a frusto-conical member at the entrance to the standleg and a lower mass having a second frusto-conical surface of substantially greater area than the first surface after it passes through the standleg. A second filter media bed may be formed above the first filter media bed. The gas is fed tangentially into the module above the first surface. The fly ash is captured on the first frusto-conical surface and within the bed mass. The processed gas flows out through the second frusto-conical surface and then through the second filter bed, if present. The bed media is cleaned of the captured fly ash and recirculated to the moving granular bed filter. Alternatively, the bed media may be composed of the ash from the combustion which is pelletized to form agglomerates. The ash flows through the bed only once; it is not recycled. 11 figs.

Separation of particulate from flue gas of fossil fuel combustion and gasification

DOEpatents

Yang, Wen-Ching; Newby, Richard A.; Lippert, Thomas E.

1997-01-01

The gas from combustion or gasification of fossil fuel contains flyash and other particulate. The flyash is separated from the gas in a plurality of standleg moving granular-bed filter modules. Each module includes a dipleg through which the bed media flows into the standleg. The bed media forms a first filter bed having an upper mass having a first frusto-conical surface in a frusto-conical member at the entrance to the standleg and a lower mass having a second frusto-conical surface of substantially greater area than the first surface after it passes through the standleg. A second filter media bed may be formed above the first filter media bed. The gas is fed tangentially into the module above the first surface. The flyash is captured on the first frusto-conical surface and within the bed mass. The processed gas flows out through the second frusto-conical surface and then through the second filter bed, if present. The bed media is cleaned of the captured flyash and recirculated to the moving granular bed filter. Alternatively, the bed media may be composed of the ash from the combustion which is pelletized to form agglomerates. The ash flows through the bed only once; it is not recycled.

Flame Detector

NASA Technical Reports Server (NTRS)

1990-01-01

Scientific Instruments, Inc. has now developed a second generation, commercially available instrument to detect flames in hazardous environments, typically refineries, chemical plants and offshore drilling platforms. The Model 74000 detector incorporates a sensing circuit that detects UV radiation in a 100 degree conical field of view extending as far as 250 feet from the instrument. It operates in a bandwidth that makes it virtually 'blind' to solar radiation while affording extremely high sensitivity to ultraviolet flame detection. A 'windowing' technique accurately discriminates between background UV radiation and ultraviolet emitted from an actual flame, hence the user is assured of no false alarms. Model 7410CP is a combination controller and annunciator panel designed to monitor and control as many as 24 flame detectors. *Model 74000 is no longer being manufactured.

Integrated field emission array for ion desorption

DOEpatents

Resnick, Paul J; Hertz, Kristin L.; Holland, Christopher; Chichester, David

2016-08-23

An integrated field emission array for ion desorption includes an electrically conductive substrate; a dielectric layer lying over the electrically conductive substrate comprising a plurality of laterally separated cavities extending through the dielectric layer; a like plurality of conically-shaped emitter tips on posts, each emitter tip/post disposed concentrically within a laterally separated cavity and electrically contacting the substrate; and a gate electrode structure lying over the dielectric layer, including a like plurality of circular gate apertures, each gate aperture disposed concentrically above an emitter tip/post to provide a like plurality of annular gate electrodes and wherein the lower edge of each annular gate electrode proximate the like emitter tip/post is rounded. Also disclosed herein are methods for fabricating an integrated field emission array.

Integrated field emission array for ion desorption

DOEpatents

Resnick, Paul J; Hertz, Kristin L; Holland, Christopher; Chichester, David; Schwoebel, Paul

2013-09-17

An integrated field emission array for ion desorption includes an electrically conductive substrate; a dielectric layer lying over the electrically conductive substrate comprising a plurality of laterally separated cavities extending through the dielectric layer; a like plurality of conically-shaped emitter tips on posts, each emitter tip/post disposed concentrically within a laterally separated cavity and electrically contacting the substrate; and a gate electrode structure lying over the dielectric layer, including a like plurality of circular gate apertures, each gate aperture disposed concentrically above an emitter tip/post to provide a like plurality of annular gate electrodes and wherein the lower edge of each annular gate electrode proximate the like emitter tip/post is rounded. Also disclosed herein are methods for fabricating an integrated field emission array.

A new species of Pristimantis from southern Ecuador (Anura, Craugastoridae)

PubMed Central

Székely, Paul; Cogălniceanu, Dan; Székely, Diana; Páez, Nadia; Ron, Santiago R.

2016-01-01

Abstract A new species of Pristimantis is described from Reserva Buenaventura, southern Ecuador, at elevations between 878 and 1082 m. A molecular phylogeny based on nuclear and mitochondrial genes shows that the new species is closely related to Pristimantis phoxocephalus, Pristimantis riveti, and Pristimantis versicolor. The new species differs from them and other morphologically similar congeners in having a low W-shaped dermal ridge in the scapular region, a large conical tubercle on the upper eyelid and on the heel, a thin mid dorsal fold, and a longitudinal lateral fold starting behind the tympanic fold and extending along the anterior two thirds of the flank. The new species inhabits cloud forests in the Pacific slopes of the Andes. PMID:27551223

Effect of coating material on heat transfer and skin friction due to impinging jet onto a laser producedhole

NASA Astrophysics Data System (ADS)

Shuja, S. Z.; Yilbas, B. S.

2013-07-01

Jet impingement onto a two-layer structured hole in relation to laser drilling is investigated. The hole consists of a coating layer and a base material. The variations in the Nusselt number and the skin friction are predicted for various coating materials. The Reynolds stress turbulent model is incorporated to account for the turbulence effect of the jet flow and nitrogen is used as the working fluid. The study is extended to include two jet velocities emanating from the conical nozzle. It is found that coating material has significant effect on the Nusselt number variation along the hole wall. In addition, the skin friction varies considerably along the coating thickness in thehole.

Uniformly accelerated black holes

NASA Astrophysics Data System (ADS)

Letelier, Patricio S.; Oliveira, Samuel R.

2001-09-01

The static and stationary C metric are examined in a generic framework and their interpretations studied in some detail, especially those with two event horizons, one for the black hole and another for the acceleration. We find that (i) the spacetime of an accelerated static black hole is plagued by either conical singularities or a lack of smoothness and compactness of the black hole horizon, (ii) by using standard black hole thermodynamics we show that accelerated black holes have a higher Hawking temperature than Unruh temperature of the accelerated frame, and (iii) the usual upper bound on the product of the mass and acceleration parameters (<1/27) is just a coordinate artifact. The main results are extended to accelerated rotating black holes with no significant changes.

Variable volume combustor with a conical liner support

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

Johnson, Thomas Edward; McConnaughhay, Johnie Franklin; Keener, Chrisophter Paul

The present application provides a variable volume combustor for use with a gas turbine engine. The variable volume combustor may include a liner, a number of micro-mixer fuel nozzles positioned within the liner, and a conical liner support supporting the liner.

Error reduction in three-dimensional metrology combining optical and touch probe data

NASA Astrophysics Data System (ADS)

Gerde, Janice R.; Christens-Barry, William A.

2010-08-01

Analysis of footwear under the Harmonized Tariff Schedule of the United States (HTSUS) is partly based on identifying the boundary ("parting line") between the "external surface area upper" (ESAU) and the sample's sole. Often, that boundary is obscured. We establish the parting line as the curved intersection between the sample outer surface and its insole surface. The outer surface is determined by discrete point cloud coordinates obtained using a laser scanner. The insole surface is defined by point cloud data, obtained using a touch probe device-a coordinate measuring machine (CMM). Because these point cloud data sets do not overlap spatially, a polynomial surface is fitted to the insole data and extended to intersect a mesh fitted to the outer surface point cloud. This line of intersection defines the ESAU boundary, permitting further fractional area calculations to proceed. The defined parting line location is sensitive to the polynomial used to fit experimental data. Extrapolation to the intersection with the ESAU can heighten this sensitivity. We discuss a methodology for transforming these data into a common reference frame. Three scenarios are considered: measurement error in point cloud coordinates, from fitting a polynomial surface to a point cloud then extrapolating beyond the data set, and error from reference frame transformation. These error sources can influence calculated surface areas. We describe experiments to assess error magnitude, the sensitivity of calculated results on these errors, and minimizing error impact on calculated quantities. Ultimately, we must ensure that statistical error from these procedures is minimized and within acceptance criteria.

Galactic-scale Feedback Observed in the 3C 298 Quasar Host Galaxy

NASA Astrophysics Data System (ADS)

Vayner, Andrey; Wright, Shelley A.; Murray, Norman; Armus, Lee; Larkin, James E.; Mieda, Etsuko

2017-12-01

We present high angular resolution multiwavelength data of the 3C 298 radio-loud quasar host galaxy (z = 1.439) taken using the W.M. Keck Observatory OSIRIS integral field spectrograph (IFS) with adaptive optics, the Atacama Large Millimeter/submillimeter Array (ALMA), the Hubble Space Telescope (HST) WFC3, and the Very Large Array (VLA). Extended emission is detected in the rest-frame optical nebular emission lines Hβ, [O III], Hα, [N II], and [S II], as well as in the molecular lines CO (J = 3‑2) and (J = 5‑4). Along the path of the relativistic jets of 3C 298, we detect conical outflows in ionized gas emission with velocities of up to 1700 {km} {{{s}}}-1 and an outflow rate of 450–1500 {M}ȯ {{yr}}-1 extended over 12 kpc. Near the spatial center of the conical outflow, CO (J = 3‑2) emission shows a molecular gas disk with a rotational velocity of ±150 {km} {{{s}}}-1 and total molecular mass ({M}{{{H}}2}) of 6.6+/- 0.36× {10}9 {M}ȯ . On the blueshifted side of the molecular disk, we observe broad extended emission that is due to a molecular outflow with a rate of 2300 {M}ȯ {{yr}}-1 and depletion timescale of 3 Myr. We detect no narrow Hα emission in the outflow regions, suggesting a limit on star formation of 0.3 {M}ȯ {{yr}}-1 {{kpc}}-2. Quasar-driven winds are evacuating the molecular gas reservoir, thereby directly impacting star formation in the host galaxy. The observed mass of the supermassive black hole is {10}9.37{--9.56} {M}ȯ , and we determine a dynamical bulge mass of {M}{bulge}=1{--}1.7× {10}10\\tfrac{R}{1.6 {kpc}} {M}ȯ . The bulge mass of 3C 298 lies 2–2.5 orders of magnitude below the expected value from the local galactic bulge—supermassive black hole mass ({M}{bulge}{--}{M}{BH}) relationship. A second galactic disk observed in nebular emission is offset from the quasar by 9 kpc, suggesting that the system is an intermediate-stage merger. These results show that galactic-scale negative feedback is occurring early in the merger phase of 3C 298, well before the coalescence of the galactic nuclei and assembly on the local {M}{bulge}{--}{M}{BH} relationship.

Ultrastructural studies of regenerating spines of the sea urchin Strongylocentrotus purpuratus. I. Cell types without spherules.

PubMed

Heatfield, B M; Travis, D F

1975-01-01

The fine structure of regenerating tips of spines of the sea urchin Strongylocentrotus purpuratus was investigated. Each conical tip consisted of an inner dermis, which deposits and contains the calcite skeleton, and an external layer of epidermis. Although cell types termed spherulecytes containing large, intracellular membrane bound spherules were also present in spine tissues, only epidermal and dermal cell types lacking such spherules are described in this paper. The epidermis was composed largely of free cells representing several functional types. Over the apical portion of the tip these cells occurred in groups, while proximally they were distributed within longitudinal grooves present along the periphery of the spine from the base to the tip. The terminal portions of apical processes extending from some of the epidermal cells formed a thin, contiguous outer layer consisting of small individual islands of cytoplasm bearing microvilli. Adjacent islands were connected around the periphery by a junctional complex extending roughly 200 A in depth in which the opposing plasma membranes were separated by a narrow gap about 145 A in width bridged by amorphous material. Other epidermal cells were closely associated with the basal lamina, which was 900 A in thickness and delineated the dermoepidermal junction; some of these cells appeared to synthesize the lamina, while others may be sensory nerve cells. The dermis at the spine tip also consisted of several functional types of free cells; the most interesting of these was the calcoblast, which deposits the skeleton. Calcoblasts extended a thin, cytoplasmic skeletal sheath which surrounded the tips and adjacent proximal portions of each of the longitudinally oriented microspines comprising the regenerating skeleton, and distally, formed a conical extracellular channel ahead of the mineralizing tip. The intimate relationship between calcoblasts and the growing mineral surface strongly suggests that these cells directly control both the kinetics of mineral deposition and morphogenesis of the skeleton. Other cell types in the dermis were precalcoblasts and phagocytes. Precalcoblasts may function as fibroblasts and are possible precursors of calcoblasts. Closely associated with the basal lamina at the dermoepidermal junction were extracellular unbanded anchoring fi0rils 150 A to 200 A51 in diameter. Scattered proximally among dermal cells were other extracellular fibrils, presumably collagenous, about 300 A in diameter wit

O + ion conic and plasma sheet dynamics observed by Van Allen Probe satellites during the 1 June 2013 magnetic storm: Energetic Inner Magnetosphere O + Ions

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

Burke, W. J.; Erickson, P. J.; Yang, J.

The Van Allen Probe satellites were near apogee in the late evening local time sector during the 1 June 2013 magnetic storm's main phase. About an hour after crossing the ring current's “nose structure” into the plasma sheet, the satellites encountered a quasiperiodic sequence of 0.08–3 keV O + ions. Pitch angle distributions of this population consistently peaked nearly antiparallel to the local magnetic field. We then interpret this population as O + conics originating in the northern ionosphere. The sequences began as fairly steady state conic fluxes with energies in the ~ 80 to 100 eV range. Over aboutmore » a half hour buildup phase, O + energies peaked near 1 keV. During subsequent release phases lasting ~ 20 min, O + energies returned to low-energy starting points. We argue these observations reflect repeated formations and dissolutions of downward, magnetically aligned electric fields (ε||) layers trapping O + conics between mirror points within heating layers below and electrostatic barriers above. Nearly identical variations were observed at the locations of both satellites during 9 of these 13 conic cycles. Phase differences between cycles were observed at both spacecraft during the remaining events. Most “buildup” to “release” phase transitions coincided with AL index minima. But, in situ magnetometer measurements indicate only weak dipolarizations of tail-like magnetic fields. The lack of field-aligned reflected O + and tail-like magnetic fields suggest that both ionospheres may be active. However, Southern Hemisphere origin conics cannot be observed since they would be isotropized and accelerated during neutral sheet crossings.« less

Evaluation of optical performance of 4 aspheric toric intraocular lenses using an optical bench system: Influence of pupil size, decentration, and rotation.

PubMed

Kim, Min-Ji; Yoo, Young-Sik; Joo, Choun-Ki; Yoon, Geunyoung

2015-10-01

To evaluate the effect of pupil size, degree of intraocular lens (IOL) decentration, and rotation of 4 aspheric toric IOLs on the image quality. Department of Ophthalmology, Seoul St. Mary's Hospital, Seoul, South Korea. Experimental study. Four aspheric toric intraocular lenses (IOLs)-the Precizon (transitional conic toric IOL), AT Torbi 709M (bitoric IOL), SN6AT4 (posterior toric surface IOL), and ZCT225 (anterior toric surface IOL)-were evaluated using the optical bench metrology system. Measurements included changes in spherical aberrations, relative spherical equivalent (SE), and image quality at different pupil diameters and image quality degradation due to decentration and rotation of the IOLs. Change in relative SE with pupil size in aberration-free toric IOLs (transitional conic toric and bitoric IOLs) was greater than in negatively aspheric toric IOLs (posterior toric surface and anterior toric surface IOLs). In contrast, the aberration-free IOLs showed higher contrast than the negatively aspheric IOLs. When IOLs were decentered by 1.0 mm, the contrast reduction rates at 17.6 cycles per degree for the transitional conic toric IOL, bitoric IOL, posterior toric surface IOL, and anterior toric surface IOL were 5.1%, 3.1%, 12.2%, and 15.8%, respectively. Rotation-induced deterioration of contrast to 0.5 required a much higher rotation for the transitional conic toric IOL than for the other 3 IOLs. The transitional conic toric IOL and bitoric IOL provided superior image quality despite pupil size changes and the presence of decentration. The transitional conic toric IOL demonstrated maximum rotation tolerance compared with the other IOLs. No author has a financial or proprietary interest in any material or method mentioned. Copyright © 2015 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

O + ion conic and plasma sheet dynamics observed by Van Allen Probe satellites during the 1 June 2013 magnetic storm: Energetic Inner Magnetosphere O + Ions

DOE PAGES

Burke, W. J.; Erickson, P. J.; Yang, J.; ...

2016-05-07

The Van Allen Probe satellites were near apogee in the late evening local time sector during the 1 June 2013 magnetic storm's main phase. About an hour after crossing the ring current's “nose structure” into the plasma sheet, the satellites encountered a quasiperiodic sequence of 0.08–3 keV O + ions. Pitch angle distributions of this population consistently peaked nearly antiparallel to the local magnetic field. We then interpret this population as O + conics originating in the northern ionosphere. The sequences began as fairly steady state conic fluxes with energies in the ~ 80 to 100 eV range. Over aboutmore » a half hour buildup phase, O + energies peaked near 1 keV. During subsequent release phases lasting ~ 20 min, O + energies returned to low-energy starting points. We argue these observations reflect repeated formations and dissolutions of downward, magnetically aligned electric fields (ε||) layers trapping O + conics between mirror points within heating layers below and electrostatic barriers above. Nearly identical variations were observed at the locations of both satellites during 9 of these 13 conic cycles. Phase differences between cycles were observed at both spacecraft during the remaining events. Most “buildup” to “release” phase transitions coincided with AL index minima. But, in situ magnetometer measurements indicate only weak dipolarizations of tail-like magnetic fields. The lack of field-aligned reflected O + and tail-like magnetic fields suggest that both ionospheres may be active. However, Southern Hemisphere origin conics cannot be observed since they would be isotropized and accelerated during neutral sheet crossings.« less

Advantageous new conic cannula for spine cement injection.

PubMed

González, Sergio Gómez; Vlad, María Daniela; López, José López; Aguado, Enrique Fernández

2014-09-01

Experimental study to characterize the influence of the cannula geometry on both, the pressure drop and the cement flow velocity established along the cannula. To investigate how the new experimental geometry of cannulas can affect the extravertebral injection pressure and the velocity profiles established along the cannula during the injection process. Vertebroplasty procedure is being used to treat vertebral compression fractures. Vertebra infiltration is favored by the use of suitable: (1) syringes or injector devices; (2) polymer or ceramic bone cements; and (3) cannulas. However, the clinical use of ceramic bone cement has been limited due to press-filtering problems. Thus, new approaches concerning the cannula geometry are needed to minimize the press-filtering of calcium phosphate-based bone cements and thereby broaden its possible applications. Straight, conic, and combined conic-straight new cannulas with different proximal and distal both length and diameter ratios were drawn with computer-assisted design software. The new geometries were theoretically analyzed by: (1) Hagen-Poisseuille law; and (2) computational fluid dynamics. Some experimental models were manufactured and tested for extrusion in order to confirm and further advance the theoretical results. The results confirm that the totally conic cannula model, having proximal to distal diameter ratio equal 2, requires the lowest injection pressure. Furthermore, its velocity profile showed no discontinuity at all along the cannula length, compared with other known combined proximal and distal straight cannulas, where discontinuity was produced at the proximal-distal transition zone. The conclusion is that the conic cannulas: (a) further reduced the extravertebral pressure during the injection process; (b) showed optimum fluid flow velocity profiles to minimize filter-pressing problems, especially when ceramic cements are used; and (c) can be easily manufactured. In this sense, the new conic cannulas should favor the use of calcium phosphate bone cements in the spine. N/A.

Edge detection and mathematic fitting for corneal surface with Matlab software.

PubMed

Di, Yue; Li, Mei-Yan; Qiao, Tong; Lu, Na

2017-01-01

To select the optimal edge detection methods to identify the corneal surface, and compare three fitting curve equations with Matlab software. Fifteen subjects were recruited. The corneal images from optical coherence tomography (OCT) were imported into Matlab software. Five edge detection methods (Canny, Log, Prewitt, Roberts, Sobel) were used to identify the corneal surface. Then two manual identifying methods (ginput and getpts) were applied to identify the edge coordinates respectively. The differences among these methods were compared. Binomial curve (y=Ax 2 +Bx+C), Polynomial curve [p(x)=p1x n +p2x n-1 +....+pnx+pn+1] and Conic section (Ax 2 +Bxy+Cy 2 +Dx+Ey+F=0) were used for curve fitting the corneal surface respectively. The relative merits among three fitting curves were analyzed. Finally, the eccentricity (e) obtained by corneal topography and conic section were compared with paired t -test. Five edge detection algorithms all had continuous coordinates which indicated the edge of the corneal surface. The ordinates of manual identifying were close to the inside of the actual edges. Binomial curve was greatly affected by tilt angle. Polynomial curve was lack of geometrical properties and unstable. Conic section could calculate the tilted symmetry axis, eccentricity, circle center, etc . There were no significant differences between 'e' values by corneal topography and conic section ( t =0.9143, P =0.3760 >0.05). It is feasible to simulate the corneal surface with mathematical curve with Matlab software. Edge detection has better repeatability and higher efficiency. The manual identifying approach is an indispensable complement for detection. Polynomial and conic section are both the alternative methods for corneal curve fitting. Conic curve was the optimal choice based on the specific geometrical properties.

Reducing a congestion with introduce the greedy algorithm on traffic light control

NASA Astrophysics Data System (ADS)

Catur Siswipraptini, Puji; Hendro Martono, Wisnu; Hartanti, Dian

2018-03-01

The density of vehicles causes congestion seen at every junction in the city of jakarta due to the static or manual traffic timing lamp system consequently the length of the queue at the junction is uncertain. The research has been aimed at designing a sensor based traffic system based on the queue length detection of the vehicle to optimize the duration of the green light. In detecting the length of the queue of vehicles using infrared sensor assistance placed in each intersection path, then apply Greedy algorithm to help accelerate the movement of green light duration for the path that requires, while to apply the traffic lights regulation program based on greedy algorithm which is then stored on microcontroller with Arduino Mega 2560 type. Where a developed system implements the greedy algorithm with the help of the infrared sensor it will extend the duration of the green light on the long vehicle queue and accelerate the duration of the green light at the intersection that has the queue not too dense. Furthermore, the design is made to form an artificial form of the actual situation of the scale model or simple simulator (next we just called as scale model of simulator) of the intersection then tested. Sensors used are infrared sensors, where the placement of sensors in each intersection on the scale model is placed within 10 cm of each sensor and serves as a queue detector. From the results of the test process on the scale model with a longer queue obtained longer green light time so it will fix the problem of long queue of vehicles. Using greedy algorithms can add long green lights for 2 seconds on tracks that have long queues at least three sensor levels and accelerate time at other intersections that have longer queue sensor levels less than level three.

Gaze movements and spatial working memory in collision avoidance: a traffic intersection task

PubMed Central

Hardiess, Gregor; Hansmann-Roth, Sabrina; Mallot, Hanspeter A.

2013-01-01

Street crossing under traffic is an everyday activity including collision detection as well as avoidance of objects in the path of motion. Such tasks demand extraction and representation of spatio-temporal information about relevant obstacles in an optimized format. Relevant task information is extracted visually by the use of gaze movements and represented in spatial working memory. In a virtual reality traffic intersection task, subjects are confronted with a two-lane intersection where cars are appearing with different frequencies, corresponding to high and low traffic densities. Under free observation and exploration of the scenery (using unrestricted eye and head movements) the overall task for the subjects was to predict the potential-of-collision (POC) of the cars or to adjust an adequate driving speed in order to cross the intersection without collision (i.e., to find the free space for crossing). In a series of experiments, gaze movement parameters, task performance, and the representation of car positions within working memory at distinct time points were assessed in normal subjects as well as in neurological patients suffering from homonymous hemianopia. In the following, we review the findings of these experiments together with other studies and provide a new perspective of the role of gaze behavior and spatial memory in collision detection and avoidance, focusing on the following questions: (1) which sensory variables can be identified supporting adequate collision detection? (2) How do gaze movements and working memory contribute to collision avoidance when multiple moving objects are present and (3) how do they correlate with task performance? (4) How do patients with homonymous visual field defects (HVFDs) use gaze movements and working memory to compensate for visual field loss? In conclusion, we extend the theory of collision detection and avoidance in the case of multiple moving objects and provide a new perspective on the combined operation of external (bottom-up) and internal (top-down) cues in a traffic intersection task. PMID:23760667

Understanding How Race/Ethnicity and Gender Define Age-Trajectories of Disability: An Intersectionality Approach

PubMed Central

Warner, David F.; Brown, Tyson H.

2011-01-01

A number of studies have demonstrated wide disparities in health among racial/ethnic groups and by gender, yet few have examined how race/ethnicity and gender intersect or combine to affect the health of older adults. The tendency of prior research to treat race/ethnicity and gender separately has potentially obscured important differences in how health is produced and maintained, undermining efforts to eliminate health disparities. The current study extends previous research by taking an intersectionality approach (Mullings & Schulz, 2006), grounded in life course theory, conceptualizing and modeling trajectories of functional limitations as dynamic life course processes that are jointly and simultaneously defined by race/ethnicity and gender. Data from the nationally representative 1994–2006 US Health and Retirement Study and growth curve models are utilized to examine racial/ethnic/gender differences in intra-individual change in functional limitations among White, Black and Mexican American Men and Women, and the extent to which differences in life course capital account for group disparities in initial health status and rates of change with age. Results support an intersectionality approach, with all demographic groups exhibiting worse functional limitation trajectories than White Men. Whereas White Men had the lowest disability levels at baseline, White Women and racial/ethnic minority Men had intermediate disability levels and Black and Hispanic Women had the highest disability levels. These health disparities remained stable with age—except among Black Women who experience a trajectory of accelerated disablement. Dissimilar early life social origins, adult socioeconomic status, marital status, and health behaviors explain the racial/ethnic disparities in functional limitations among Men but only partially explain the disparities among Women. Net of controls for life course capital, Women of all racial/ethnic groups have higher levels of functional limitations relative to White Men and Men of the same race/ethnicity. Findings highlight the utility of an intersectionality approach to understanding health disparities. PMID:21470737

Understanding how race/ethnicity and gender define age-trajectories of disability: an intersectionality approach.

PubMed

Warner, David F; Brown, Tyson H

2011-04-01

A number of studies have demonstrated wide disparities in health among racial/ethnic groups and by gender, yet few have examined how race/ethnicity and gender intersect or combine to affect the health of older adults. The tendency of prior research to treat race/ethnicity and gender separately has potentially obscured important differences in how health is produced and maintained, undermining efforts to eliminate health disparities. The current study extends previous research by taking an intersectionality approach (Mullings & Schulz, 2006), grounded in life course theory, conceptualizing and modeling trajectories of functional limitations as dynamic life course processes that are jointly and simultaneously defined by race/ethnicity and gender. Data from the nationally representative 1994-2006 US Health and Retirement Study and growth curve models are utilized to examine racial/ethnic/gender differences in intra-individual change in functional limitations among White, Black and Mexican American Men and Women, and the extent to which differences in life course capital account for group disparities in initial health status and rates of change with age. Results support an intersectionality approach, with all demographic groups exhibiting worse functional limitation trajectories than White Men. Whereas White Men had the lowest disability levels at baseline, White Women and racial/ethnic minority Men had intermediate disability levels and Black and Hispanic Women had the highest disability levels. These health disparities remained stable with age-except among Black Women who experience a trajectory of accelerated disablement. Dissimilar early life social origins, adult socioeconomic status, marital status, and health behaviors explain the racial/ethnic disparities in functional limitations among Men but only partially explain the disparities among Women. Net of controls for life course capital, Women of all racial/ethnic groups have higher levels of functional limitations relative to White Men and Men of the same race/ethnicity. Findings highlight the utility of an intersectionality approach to understanding health disparities. Copyright © 2011 Elsevier Ltd. All rights reserved.

Method to fabricate functionalized conical nanopores

DOEpatents

Small, Leo J.; Spoerke, Erik David; Wheeler, David R.

2016-07-12

A pressure-based chemical etch method is used to shape polymer nanopores into cones. By varying the pressure, the pore tip diameter can be controlled, while the pore base diameter is largely unaffected. The method provides an easy, low-cost approach for conically etching high density nanopores.

Ab initio study of the O4H(+) novel species: spectroscopic fingerprints to aid its observation.

PubMed

Xavier, F George D; Hernández-Lamoneda, Rámon

2015-06-28

A detailed ab initio characterization of the structural, energetic and spectroscopic properties of the novel O4H(+) species is presented. The equilibrium structures and relative energies of all multiplet states have been determined systematically by analyzing static and dynamical correlation effects. The two and three body dissociation processes have been studied and indicate the presence of conical intersections in various states including the ground state. Comparison with available thermochemical data is very good, supporting the applied methodology. The reaction, H3(+) + O4→ O4H(+) + H2, was found to be exothermic ΔH = -19.4 kcal mol(-1) and therefore, it is proposed that the product in the singlet state could be formed in the interstellar medium (ISM) via collision processes. To aid in its laboratory or radioastronomy detection in the interstellar medium we determined spectroscopic fingerprints. It is estimated for the most stable geometry of O4H(+) dipole allowed electronic transitions in the visible region at 429 nm and 666 nm, an intense band at 1745 cm(-1) in the infrared and signals at 40.6, 81.2 and 139.2 GHz in the microwave region at 10, 50 and 150 K respectively, relevant for detection in the ISM.

Tunneling Splittings in Vibronic Structure of CH_3F^+ ( X^2E): Studied by High Resolution Photoelectron Spectra and AB Initio Theoretical Method

NASA Astrophysics Data System (ADS)

Mo, Yuxiang; Gao, Shuming; Dai, Zuyang; Li, Hua

2013-06-01

We report a combined experimental and theoretical study on the vibronic structure of CH_3F^+. The results show that the tunneling splittings of vibrational energy levels occur in CH_3F^+ due to the Jahn-Teller effect. Experimentally, we have measured a high resolution ZEKE spectrum of CH_3F up to 3500 cm^-^1 above the ground state. Theoretically, we performed an ab initio calculation based on the diabatic model. The adiabatic potential energy surfaces (APES) of CH_3F^+ have been calculated at the MRCI/CAS/avq(t)z level and expressed by Taylor expansions with normal coordinates as variables. The energy gradients for the lower and upper APES, the derivative couplings between them and also the energies of the APES have been used to determine the coefficients in the Taylor expansion. The spin-vibronic energy levels have been calculated by accounting all six vibrational modes and their couplings. The experimental ZEKE spectra were assigned based on the theoretical calculations. W. Domcke, D. R. Yarkony, and H. Köpple (Eds.), Conical Intersections: Eletronic Structure, Dynamics and Spectroscopy (World Scientific, Singapore, 2004). M. S. Schuurman, D. E. Weinberg, and D. R. Yarkony, J. Chem. Phys. 127, 104309 (2007).

Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

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

Small, David W.; Sundstrom, Eric J.; Head-Gordon, Martin

2015-01-14

Restricted Hartree Fock using complex-valued orbitals (cRHF) is studied. We introduce an orbital pairing theorem, with which we obtain a concise connection between cRHF and real-valued RHF, and use it to uncover the close relationship between cRHF, unrestricted Hartree Fock, and generalized valence bond perfect pairing. This enables an intuition for cRHF, contrasting with the generally unintuitive nature of complex orbitals. We also describe an efficient computer implementation of cRHF and its corresponding stability analysis. By applying cRHF to the Be + H{sub 2} insertion reaction, a Woodward-Hoffmann violating reaction, and a symmetry-driven conical intersection, we demonstrate in genuine molecularmore » systems that cRHF is capable of removing certain potential energy surface singularities that plague real-valued RHF and related methods. This complements earlier work that showed this capability in a model system. We also describe how cRHF is the preferred RHF method for certain radicaloid systems like singlet oxygen and antiaromatic molecules. For singlet O{sub 2}, we show that standard methods fail even at the equilibrium geometry. An implication of this work is that, regardless of their individual efficacies, cRHF solutions to the HF equations are fairly commonplace.« less

Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths

NASA Astrophysics Data System (ADS)

Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji

2014-06-01

Photodissociation pathways of nitromethane following π → π* electronic excitation are reported. The potential energy surfaces for four lowest singlet states are explored, and structures of many intermediates, dissociation limits, transition states, and minimum energy conical intersections were determined using the automated searching algorism called the global reaction route mapping strategy. Geometries are finally optimized at CASSCF(14e,11o) level and energies are computed at CAS(14o,11e)PT2 level. The calculated preferable pathways and important products qualitatively explain experimental observations. The major photodissociation product CH3 and NO2 (2B2) is formed by direct dissociation from the S1 state. Important pathways involving S1 and S0 states for production of various dissociation products CH3NO + O (1D), CH3O(X2E) + NO (X2Π), CH2NO + OH, and CH2O + HNO, as well as various isomerization pathways have been identified. Three roaming processes also have been identified: the O atom roaming in O dissociation from CH3NO2, the OH radical roaming in OH dissociation from CH2N(O)(OH), and the NO roaming in NO dissociation from CH3ONO.

Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths.

PubMed

Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji

2014-06-28

Photodissociation pathways of nitromethane following π → π(*) electronic excitation are reported. The potential energy surfaces for four lowest singlet states are explored, and structures of many intermediates, dissociation limits, transition states, and minimum energy conical intersections were determined using the automated searching algorism called the global reaction route mapping strategy. Geometries are finally optimized at CASSCF(14e,11o) level and energies are computed at CAS(14o,11e)PT2 level. The calculated preferable pathways and important products qualitatively explain experimental observations. The major photodissociation product CH3 and NO2 ((2)B2) is formed by direct dissociation from the S1 state. Important pathways involving S1 and S0 states for production of various dissociation products CH3NO + O ((1)D), CH3O(X(2)E) + NO (X(2)Π), CH2NO + OH, and CH2O + HNO, as well as various isomerization pathways have been identified. Three roaming processes also have been identified: the O atom roaming in O dissociation from CH3NO2, the OH radical roaming in OH dissociation from CH2N(O)(OH), and the NO roaming in NO dissociation from CH3ONO.

Ultrafast dynamics and Raman imaging of metal complexes of tetrasulphonated phthalocyanines in human cancerous and noncancerous breast tissues

NASA Astrophysics Data System (ADS)

Abramczyk, H.; Jarota, A.; Brozek-Pluska, B.; Tondusson, M.; Freysz, E.; Musial, J.; Kordek, R.

2013-03-01

A promising material in medicine, electronics, optoelectronics, electrochemistry, catalysis and photophysics, Al(III) phthalocyanine chloride tetrasulfonic acid (AlPcS4) is investigated at biological interfaces of human breast tissue by means of time-resolved spectroscopy. The nature of fast processes and pathways of the competing relaxation mechanisms from the initially excited electronic states of a photosensitizer at biological interfaces have been studied. Comparison between the results in the biological environment of the breast tissues and in aqueous solutions demonstrates that the photochemical mechanisms become dramatically different. The presented results provide a basis for a substantial revision of the commonly accepted assumption that photochemistry of the bulk properties of photosensitizers in solutions can be translated to the interfacial region. First, in solution the dynamics of the photosensitizer is much slower than that at the biological interface. Second, the dynamics of the photosensitizer in the cancerous tissue is dramatically slower than that in noncancerous tissue. Our results provide evidence that molecular structures responsible for harvesting of the light energy in biological tissue find their ways for a recovery through some special features of the potential energy surfaces such as conical intersections, which facilitate the rate of radiationless transitions and maintain the photostability in the biological systems.

New insights into mechanistic photoisomerization of ethylene-bridged azobenzene from ab initio multiple spawning simulation.

PubMed

Liu, Lihong; Wang, Yating; Fang, Qiu

2017-02-14

Ethylene-bridged azobenzene (br-AB) has aroused broad interests due to its unique photoswitching properties. Numerous dynamical simulations have been performed for the br-AB photoisomerization, which focused mainly on the conformational effect and the funnel role of minimum-energy conical intersection (MECI) on the mechanism. In the present work, we use the "full quantum" ab initio multiple spawning method to simulate the br-AB photoisomerization, which provides new insights into the mechanism. Upon irradiation of br-AB to the first excited singlet state (S 1 ), most of the excess energies are trapped in the azo-moiety. Since the intramolecular vibrational energy redistribution is slower than the S 1 relaxation processes, the nonadiabatic transition from S 1 to the ground state (S 0 ) occurs in the vicinity of high-energy crossing seam and even the largest probabilities of the S 1 → S 0 transition are not distributed in the MECI regions. Once decaying to the S 0 state through the high-energy region, the subsequent isomerization and re-formation of the initial isomer are ultrafast processes in the S 0 state. It is the nonergodic behavior of the S 1 and S 0 dynamics that is mainly responsible for the unique photoswitching properties of the ethylene-bridged azobenzene, which will be discussed in detail.

Importance of geometric phase effects in ultracold chemistry

DOE PAGES

Hazra, Jisha; Kendrick, Brian K.; Balakrishnan, Naduvalath

2015-08-28

Here, it is demonstrated that the inclusion of the geometric phase has an important effect on ultracold chemical reaction rates. The effect appears in rotationally and vibrationally resolved integral cross sections as well as cross sections summed over all product quantum states. The effect arises from interference between scattering amplitudes of two reaction pathways: a direct path and a looping path that encircle the conical intersection between the two lowest adiabatic electronic potential energy surfaces. It is magnified when the two scattering amplitudes have comparable magnitude and they scatter into the same angular region which occurs in the isotropic scatteringmore » characteristic of the ultracold regime (s-wave scattering). Results are presented for the O + OH → H + O 2 reaction for total angular momentum quantum number J = 0–5. Large geometric phase effects occur for collision energies below 0.1 K, but the effect vanishes at higher energies when contributions from different partial waves are included. It is also qualitatively demonstrated that the geometric phase effect can be modulated by applying an external electric field allowing the possibility of quantum control of chemical reactions in the ultracold regime. In this case, the geometric phase plays the role of a “quantum switch” which can turn the reaction “on” or “off”.« less

Theoretical study on the photolysis mechanism of 2,3-diazabicyclo[2.2.2]oct-2-ene.

PubMed

Chen, Hui; Li, Shuhua

2005-09-28

A CASPT2/CASSCF study has been carried out to investigate the mechanism of the photolysis of 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) under direct and triplet-sensitized irradiation. By exploring the detailed potential energy surfaces including intermediates, transition states, conical intersections, and singlet/triplet crossing points, for the first excited singlet (S(1)) and the low-lying triplet states (T(1), T(2), and T(3)), we provide satisfactory explanations of many experimental findings associated with the photophysical and photochemical processes of DBO. A key finding of this work is the existence of a significantly twisted S(1) minimum, which can satisfactorily explain the envelope of the broad emission band of DBO. It is demonstrated that the S(1) (n-pi*) intermediate can decay to the T(1) (n-pi*) state by undergoing intersystem crossing (rather inefficient) to the T(2) (pi-pi*) state followed by internal conversion to the T(1) state. The high fluorescence yield and the extraordinarily long lifetime of the singlet excited DBO are due to the presence of relatively high barriers, both for intersystem crossing and for C-N cleavage. The short lifetime of the triplet DBO is caused by fast radiationless decay to the ground state.

GPR application of the conical spiral antenna probe

NASA Astrophysics Data System (ADS)

Raemer, Harold R.; Rappaport, Carey M.

2001-10-01

The project motivating this paper is the deployment of a frequency independent antenna on the transceiver of a monostatic ground-penetrating radar used to detect mines. The design goal is that the radiation pattern and input impedance to nearly uniform over a band from 1 GHz to 5GHz if the antenna is partially immersed in a typical soil medium. The contemplated method of deployment is to have the antenna straddle the air-soil interface i.e. partly in free space and partly underground, radiating into the ground. The particular subclass of frequency-independent antenna under investigation for this application is the conical equiangular-spiral antenna, in which thin wires are wound around a conical frame and the radiation is from the apex and reaches its peak in the axial direction. The conical structure, about 50cm long and with a maximum diameter of 12cm, is thrust into the ground apex-first at an angle of about 70 degrees to the vertical.

An assessment of a conical horn waveguide to represent the human eardrum

NASA Astrophysics Data System (ADS)

Fields, Taylor N.; Schnetzer, Lucia; Brister, Eileen; Yates, Charles W.; Withnell, Robert H.

2018-05-01

This study examined a model of the acoustic input impedance of the ear that includes a waveguide model of the eardrum. The eardrum was modeled as a lossless conical-horn with rigid walls. The ear canal was modeled as a one-dimensional lossy transmission line. The output impedance of the eardrum, the middle ear, and the cochlea, was modeled as a circuit analog. The model was fit to acoustic input impedance data from human ears using a nonlinear least-squares fit. The impact of a conical-horn shape for the eardrum was quantified by comparison with the eardrum modeled as a near-flat surface. The model provided a good match to the data over the frequency range examined. A conical-horn model of the human eardrum provided gain at high frequencies, most notably above 1–2 kHz, with a broader middle-ear frequency response. This finding may suggest that eardrum shape plays an important role in sound transmission to the cochlea.

Kinematic space for conical defects

NASA Astrophysics Data System (ADS)

Cresswell, Jesse C.; Peet, Amanda W.

2017-11-01

Kinematic space can be used as an intermediate step in the AdS/CFT dictionary and lends itself naturally to the description of diffeomorphism invariant quantities. From the bulk it has been defined as the space of boundary anchored geodesics, and from the boundary as the space of pairs of CFT points. When the bulk is not globally AdS3 the appearance of non-minimal geodesics leads to ambiguities in these definitions. In this work conical defect spacetimes are considered as an example where non-minimal geodesics are common. From the bulk it is found that the conical defect kinematic space can be obtained from the AdS3 kinematic space by the same quotient under which one obtains the defect from AdS3. The resulting kinematic space is one of many equivalent fundamental regions. From the boundary the conical defect kinematic space can be determined by breaking up OPE blocks into contributions from individual bulk geodesics. A duality is established between partial OPE blocks and bulk fields integrated over individual geodesics, minimal or non-minimal.

Coupled multiferroic domain switching in the canted conical spin spiral system Mn2GeO4

NASA Astrophysics Data System (ADS)

Honda, T.; White, J. S.; Harris, A. B.; Chapon, L. C.; Fennell, A.; Roessli, B.; Zaharko, O.; Murakami, Y.; Kenzelmann, M.; Kimura, T.

2017-06-01

Despite remarkable progress in developing multifunctional materials, spin-driven ferroelectrics featuring both spontaneous magnetization and electric polarization are still rare. Among such ferromagnetic ferroelectrics are conical spin spiral magnets with a simultaneous reversal of magnetization and electric polarization that is still little understood. Such materials can feature various multiferroic domains that complicates their study. Here we study the multiferroic domains in ferromagnetic ferroelectric Mn2GeO4 using neutron diffraction, and show that it features a double-Q conical magnetic structure that, apart from trivial 180o commensurate magnetic domains, can be described by ferromagnetic and ferroelectric domains only. We show unconventional magnetoelectric couplings such as the magnetic-field-driven reversal of ferroelectric polarization with no change of spin-helicity, and present a phenomenological theory that successfully explains the magnetoelectric coupling. Our measurements establish Mn2GeO4 as a conceptually simple multiferroic in which the magnetic-field-driven flop of conical spin spirals leads to the simultaneous reversal of magnetization and electric polarization.

Radial-firing optical fiber tip containing conical-shaped air-pocket for biomedical applications.

PubMed

Lee, Seung Ho; Ryu, Yong-Tak; Son, Dong Hoon; Jeong, Seongmook; Kim, Youngwoong; Ju, Seongmin; Kim, Bok Hyeon; Han, Won-Taek

2015-08-10

We report a novel radial-firing optical fiber tip containing a conical-shaped air-pocket fabricated by deforming a hollow optical fiber using electric arc-discharge process. The hollow optical fiber was fusion spliced with a conventional optical fiber, simultaneously deforming into the intagliated conical-shaped region along the longitudinal fiber-axis of the fiber due to the gradual collapse of the cavity of the hollow optical fiber. Then the distal-end of the hollow optical fiber was sealed by the additional arc-discharge in order to obstruct the inflow of an external bio-substance or liquid to the inner air surface during the surgical operations, resulting in the formation of encased air-pocket in the silica glass fiber. Due to the total internal reflection of the laser beam at the conical-shaped air surface, the laser beam (λ = 632.8 nm) was deflected to the circumferential direction up to 87 degree with respect to the fiber-axis.

Articulation Management for Intelligent Integration of Information

NASA Technical Reports Server (NTRS)

Maluf, David A.; Tran, Peter B.; Clancy, Daniel (Technical Monitor)

2001-01-01

When combining data from distinct sources, there is a need to share meta-data and other knowledge about various source domains. Due to semantic inconsistencies and heterogeneity of representations, problems arise in combining multiple domains when the domains are merged. The knowledge that is irrelevant to the task of interoperation will be included, making the result unnecessarily complex. This heterogeneity problem can be eliminated by mediating the conflicts and managing the intersections of the domains. For interoperation and intelligent access to heterogeneous information, the focus is on the intersection of the knowledge, since intersection will define the required articulation rules. An algebra over domain has been proposed to use articulation rules to support disciplined manipulation of domain knowledge resources. The objective of a domain algebra is to provide the capability for interrogating many domain knowledge resources, which are largely semantically disjoint. The algebra supports formally the tasks of selecting, combining, extending, specializing, and modifying Components from a diverse set of domains. This paper presents a domain algebra and demonstrates the use of articulation rules to link declarative interfaces for Internet and enterprise applications. In particular, it discusses the articulation implementation as part of a production system capable of operating over the domain described by the IDL (interface description language) of objects registered in multiple CORBA servers.

Injection-Sensitive Mechanics of Hydraulic Fracture Interaction with Discontinuities

NASA Astrophysics Data System (ADS)

Chuprakov, D.; Melchaeva, O.; Prioul, R.

2014-09-01

We develop a new analytical model, called OpenT, that solves the elasticity problem of a hydraulic fracture (HF) contact with a pre-existing discontinuity natural fracture (NF) and the condition for HF re-initiation at the NF. The model also accounts for fluid penetration into the permeable NFs. For any angle of fracture intersection, the elastic problem of a blunted dislocation discontinuity is solved for the opening and sliding generated at the discontinuity. The sites and orientations of a new tensile crack nucleation are determined based on a mixed stress- and energy-criterion. In the case of tilted fracture intersection, the finite offset of the new crack initiation point along the discontinuity is computed. We show that aside from known controlling parameters such stress contrast, cohesional and frictional properties of the NFs and angle of intersection, the fluid injection parameters such as the injection rate and the fluid viscosity are of first-order in the crossing behavior. The model is compared to three independent laboratory experiments, analytical criteria of Blanton, extended Renshaw-Pollard, as well as fully coupled numerical simulations. The relative computational efficiency of OpenT model (compared to the numerical models) makes the model attractive for implementation in modern engineering tools simulating hydraulic fracture propagation in naturally fractured environments.

Inert gas ion thruster

NASA Technical Reports Server (NTRS)

Ramsey, W. D.

1980-01-01

Inert gas performance with three types of 12 cm diameter magnetoelectrostatic containment (MESC) ion thrusters was tested. The types tested included: (1) a hemispherical shaped discharge chamber with platinum cobalt magnets; (2) three different lengths of the hemispherical chambers with samarium cobalt magnets; and (3) three lengths of the conical shaped chambers with aluminum nickel cobalt magnets. The best argon performance was produced by a 8.0 cm long conical chamber with alnico magnets. The best xenon high mass utilization performance was obtained with the same 8.0 cm long conical thruster. The hemispherical thruster obtained 75 to 87% mass utilization at 185 to 205 eV/ion of singly charged ion equivalent beam.

The conical scanner evaluation system design

NASA Technical Reports Server (NTRS)

Cumella, K. E.; Bilanow, S.; Kulikov, I. B.

1982-01-01

The software design for the conical scanner evaluation system is presented. The purpose of this system is to support the performance analysis of the LANDSAT-D conical scanners, which are infrared horizon detection attitude sensors designed for improved accuracy. The system consists of six functionally independent subsystems and five interface data bases. The system structure and interfaces of each of the subsystems is described and the content, format, and file structure of each of the data bases is specified. For each subsystem, the functional logic, the control parameters, the baseline structure, and each of the subroutines are described. The subroutine descriptions include a procedure definition and the input and output parameters.

Wave-vector and polarization dependence of conical refraction.

PubMed

Turpin, A; Loiko, Yu V; Kalkandjiev, T K; Tomizawa, H; Mompart, J

2013-02-25

We experimentally address the wave-vector and polarization dependence of the internal conical refraction phenomenon by demonstrating that an input light beam of elliptical transverse profile refracts into two beams after passing along one of the optic axes of a biaxial crystal, i.e. it exhibits double refraction instead of refracting conically. Such double refraction is investigated by the independent rotation of a linear polarizer and a cylindrical lens. Expressions to describe the position and the intensity pattern of the refracted beams are presented and applied to predict the intensity pattern for an axicon beam propagating along the optic axis of a biaxial crystal.

PULSE COLUMN

DOEpatents

Grimmett, E.S.

1964-01-01

This patent covers a continuous countercurrent liquidsolids contactor column having a number of contactor states each comprising a perforated plate, a layer of balls, and a downcomer tube; a liquid-pulsing piston; and a solids discharger formed of a conical section at the bottom of the column, and a tubular extension on the lowest downcomer terminating in the conical section. Between the conical section and the downcomer extension is formed a small annular opening, through which solids fall coming through the perforated plate of the lowest contactor stage. This annular opening is small enough that the pressure drop thereacross is greater than the pressure drop upward through the lowest contactor stage. (AEC)

Optimization of the Manufacturing Process of Conical Shell Structures Using Prepreg Laminatees

NASA Astrophysics Data System (ADS)

Khakimova, Regina; Zimmermann, Rolf; Burau, Florian; Siebert, Marc; Arbelo, Mariano; Castro, Saullo; Degenhardt, Richard

2014-06-01

The design and manufacture of an unstiffened composite conical structure which is a scaled-down version of the Ariane 5 Midlife Evolution Equipment Bay Structure is presented. For such benchmarking structures the fiber orientation error is critical and then the manufacturing process becomes a big challenge. The paper therefore is focused on the implementation of a tailoring study and on the manufacturing process. The conical structure will be tested to validate a new design approach.This study contributes to the European Union (EU) project DESICOS, whose aim is to develop less conservative design guidelines for imperfection sensitive thin-walled structures.

Conic state extrapolation. [computer program for space shuttle navigation and guidance requirements

NASA Technical Reports Server (NTRS)

Shepperd, S. W.; Robertson, W. M.

1973-01-01

The Conic State Extrapolation Routine provides the capability to conically extrapolate any spacecraft inertial state vector either backwards or forwards as a function of time or as a function of transfer angle. It is merely the coded form of two versions of the solution of the two-body differential equations of motion of the spacecraft center of mass. Because of its relatively fast computation speed and moderate accuracy, it serves as a preliminary navigation tool and as a method of obtaining quick solutions for targeting and guidance functions. More accurate (but slower) results are provided by the Precision State Extrapolation Routine.

Focused X-ray source

DOEpatents

Piestrup, Melvin A.; Boyers, David G.; Pincus, Cary I.; Maccagno, Pierre

1990-01-01

An intense, relatively inexpensive X-ray source (as compared to a synchrotron emitter) for technological, scientific, and spectroscopic purposes. A conical radiation pattern produced by a single foil or stack of foils is focused by optics to increase the intensity of the radiation at a distance from the conical radiator.

Evidence-Based Evaluation of Inferior Vena Cava Filter Complications Based on Filter Type

PubMed Central

Deso, Steven E.; Idakoji, Ibrahim A.; Kuo, William T.

2016-01-01

Many inferior vena cava (IVC) filter types, along with their specific risks and complications, are not recognized. The purpose of this study was to evaluate the various FDA-approved IVC filter types to determine device-specific risks, as a way to help identify patients who may benefit from ongoing follow-up versus prompt filter retrieval. An evidence-based electronic search (FDA Premarket Notification, MEDLINE, FDA MAUDE) was performed to identify all IVC filter types and device-specific complications from 1980 to 2014. Twenty-three IVC filter types (14 retrievable, 9 permanent) were identified. The devices were categorized as follows: conical (n = 14), conical with umbrella (n = 1), conical with cylindrical element (n = 2), biconical with cylindrical element (n = 2), helical (n = 1), spiral (n = 1), and complex (n = 1). Purely conical filters were associated with the highest reported risks of penetration (90–100%). Filters with cylindrical or umbrella elements were associated with the highest reported risk of IVC thrombosis (30–50%). Conical Bard filters were associated with the highest reported risks of fracture (40%). The various FDA-approved IVC filter types were evaluated for device-specific complications based on best current evidence. This information can be used to guide and optimize clinical management in patients with indwelling IVC filters. PMID:27247477

Electromagnetic Design and Performance of a Conical Microwave Blackbody Target for Radiometer Calibration

NASA Astrophysics Data System (ADS)

Houtz, Derek A.; Emery, William; Gu, Dazhen; Jacob, Karl; Murk, Axel; Walker, David K.; Wylde, Richard J.

2017-08-01

A conical cavity has been designed and fabricated for use as a broadband passive microwave calibration source, or blackbody, at the National Institute of Standards and Technology. The blackbody will be used as a national primary standard for brightness temperature and will allow for the prelaunch calibration of spaceborne radiometers and calibration of ground-based systems to provide traceability among radiometric data. The conical geometry provides performance independent of polarization, minimizing reflections, and standing waves, thus having a high microwave emissivity. The conical blackbody has advantages over typical pyramidal array geometries, including reduced temperature gradients and excellent broadband electromagnetic performance over more than a frequency decade. The blackbody is designed for use between 18 and 230 GHz, at temperatures between 80 and 350 K, and is vacuum compatible. To approximate theoretical blackbody behavior, the design maximizes emissivity and thus minimizes reflectivity. A newly developed microwave absorber is demonstrated that uses cryogenically compatible, thermally conductive two-part epoxy with magnetic carbonyl iron (CBI) powder loading. We measured the complex permittivity and permeability properties for different CBI-loading percentages; the conical absorber is then designed and optimized with geometric optics and finite-element modeling, and finally, the reflectivity of the resulting fabricated structure is measured. We demonstrated normal incidence reflectivity considerably below -40 dB at all relevant remote sensing frequencies.

78 FR 25666 - Airworthiness Directives; Airbus Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-02

...) sensor blockage. The existing AD also provides for optional terminating action for the AFM revision, which involves replacing AoA sensor conic plates with AoA sensor flat plates. Since we issued that AD, we have determined that the replacement of AoA sensor conic plates is necessary to address the...

Thinking Conics

ERIC Educational Resources Information Center

Lewis, Richard

2008-01-01

For their course, mathematics students at Bath Spa University were asked to choose a topic and explore the mathematics. As well as learning some mathematics, the author hoped that the assignment would shed light on the process of mathematical investigation itself. Their course leader had suggested that the topic of conic sections was rich, and…

Focused X-ray source

DOEpatents

Piestrup, M.A.; Boyers, D.G.; Pincus, C.I.; Maccagno, P.

1990-08-21

Disclosed is an intense, relatively inexpensive X-ray source (as compared to a synchrotron emitter) for technological, scientific, and spectroscopic purposes. A conical radiation pattern produced by a single foil or stack of foils is focused by optics to increase the intensity of the radiation at a distance from the conical radiator. 8 figs.

Permanent-Magnet Meissner Bearing

NASA Technical Reports Server (NTRS)

Robertson, Glen A.

1994-01-01

Permanent-magnet meissner bearing features inherently stable, self-centering conical configuration. Bearing made stiffer or less stiff by selection of magnets, springs, and spring adjustments. Cylindrical permanent magnets with axial magnetization stacked coaxially on rotor with alternating polarity. Typically, rare-earth magnets used. Magnets machined and fitted together to form conical outer surface.