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.

Band warping, band non-parabolicity, and Dirac points in electronic and lattice structures

NASA Astrophysics Data System (ADS)

Resca, Lorenzo; Mecholsky, Nicholas A.; Pegg, Ian L.

2017-10-01

We illustrate at a fundamental level the physical and mathematical origins of band warping and band non-parabolicity in electronic and vibrational structures. We point out a robust presence of pairs of topologically induced Dirac points in a primitive-rectangular lattice using a p-type tight-binding approximation. We analyze two-dimensional primitive-rectangular and square Bravais lattices with implications that are expected to generalize to more complex structures. Band warping is shown to arise at the onset of a singular transition to a crystal lattice with a larger symmetry group, which allows the possibility of irreducible representations of higher dimensions, hence band degeneracy, at special symmetry points in reciprocal space. Band warping is incompatible with a multi-dimensional Taylor series expansion, whereas band non-parabolicities are associated with multi-dimensional Taylor series expansions to all orders. Still band non-parabolicities may merge into band warping at the onset of a larger symmetry group. Remarkably, while still maintaining a clear connection with that merging, band non-parabolicities may produce pairs of conical intersections at relatively low-symmetry points. Apparently, such conical intersections are robustly maintained by global topology requirements, rather than any local symmetry protection. For two p-type tight-binding bands, we find such pairs of conical intersections drifting along the edges of restricted Brillouin zones of primitive-rectangular Bravais lattices as lattice constants vary relatively to each other, until these conical intersections merge into degenerate warped bands at high-symmetry points at the onset of a square lattice. The conical intersections that we found appear to have similar topological characteristics as Dirac points extensively studied in graphene and other topological insulators, even though our conical intersections have none of the symmetry complexity and protection afforded by the latter more complex structures.

Ultrafast X-Ray Spectroscopy of Conical Intersections

NASA Astrophysics Data System (ADS)

Neville, Simon P.; Chergui, Majed; Stolow, Albert; Schuurman, Michael S.

2018-06-01

Ongoing developments in ultrafast x-ray sources offer powerful new means of probing the complex nonadiabatically coupled structural and electronic dynamics of photoexcited molecules. These non-Born-Oppenheimer effects are governed by general electronic degeneracies termed conical intersections, which play a key role, analogous to that of a transition state, in the electronic-nuclear dynamics of excited molecules. Using high-level ab initio quantum dynamics simulations, we studied time-resolved x-ray absorption (TRXAS) and photoelectron spectroscopy (TRXPS) of the prototypical unsaturated organic chromophore, ethylene, following excitation to its S2(π π*) state. The TRXAS, in particular, is highly sensitive to all aspects of the ensuing dynamics. These x-ray spectroscopies provide a clear signature of the wave packet dynamics near conical intersections, related to charge localization effects driven by the nuclear dynamics. Given the ubiquity of charge localization in excited state dynamics, we believe that ultrafast x-ray spectroscopies offer a unique and powerful route to the direct observation of dynamics around conical intersections.

Dissipative dynamics at conical intersections: simulations with the hierarchy equations of motion method.

PubMed

Chen, Lipeng; Gelin, Maxim F; Chernyak, Vladimir Y; Domcke, Wolfgang; Zhao, Yang

2016-12-16

The effect of a dissipative environment on the ultrafast nonadiabatic dynamics at conical intersections is analyzed for a two-state two-mode model chosen to represent the S 2 (ππ*)-S 1 (nπ*) conical intersection in pyrazine (the system) which is bilinearly coupled to infinitely many harmonic oscillators in thermal equilibrium (the bath). The system-bath coupling is modeled by the Drude spectral function. The equation of motion for the reduced density matrix of the system is solved numerically exactly with the hierarchy equation of motion method using graphics-processor-unit (GPU) technology. The simulations are valid for arbitrary strength of the system-bath coupling and arbitrary bath memory relaxation time. The present computational studies overcome the limitations of weak system-bath coupling and short memory relaxation time inherent in previous simulations based on multi-level Redfield theory [A. Kühl and W. Domcke, J. Chem. Phys. 2002, 116, 263]. Time evolutions of electronic state populations and time-dependent reduced probability densities of the coupling and tuning modes of the conical intersection have been obtained. It is found that even weak coupling to the bath effectively suppresses the irregular fluctuations of the electronic populations of the isolated two-mode conical intersection. While the population of the upper adiabatic electronic state (S 2 ) is very efficiently quenched by the system-bath coupling, the population of the diabatic ππ* electronic state exhibits long-lived oscillations driven by coherent motion of the tuning mode. Counterintuitively, the coupling to the bath can lead to an enhanced lifetime of the coherence of the tuning mode as a result of effective damping of the highly excited coupling mode, which reduces the strong mode-mode coupling inherent to the conical intersection. The present results extend previous studies of the dissipative dynamics at conical intersections to the nonperturbative regime of system-bath coupling. They pave the way for future first-principles simulations of femtosecond time-resolved four-wave-mixing spectra of chromophores in condensed phases which are nonperturbative in the system dynamics, the system-bath coupling as well as the field-matter coupling.

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

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

Meek, Garrett A.; Levine, Benjamin G., E-mail: levine@chemistry.msu.edu

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 couplingsmore » 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.« less

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

NASA Astrophysics Data System (ADS)

Meek, Garrett A.; Levine, Benjamin G.

2016-05-01

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.

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.

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.

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

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.

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.

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 Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene

PubMed Central

2014-01-01

Extended multireference configuration interaction with singles and doubles (MR-CISD) calculations of nitroethylene (H2C=CHNO2) were carried out to investigate the photodynamical deactivation paths to the ground state. The ground (S0) and the first five valence excited electronic states (S1–S5) were investigated. In the first step, vertical excitations and potential energy curves for CH2 and NO2 torsions and CH2 out-of-plane bending starting from the ground state geometry were computed. Afterward, five conical intersections, one between each pair of adjacent states, were located. The vertical calculations mostly confirm the previous assignment of experimental spectrum and theoretical results using lower-level calculations. The conical intersections have as main features the torsion of the CH2 moiety, different distortions of the NO2 group and CC, CN, and NO bond stretchings. In these conical intersections, the NO2 group plays an important role, also seen in excited state investigations of other nitro molecules. Based on the conical intersections found, a photochemical nonradiative deactivation process after a π–π* excitation to the bright S5 state is proposed. In particular, the possibility of NO2 release in the ground state, an important property in nitro explosives, was found to be possible. PMID:25158277

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

Theoretical study on mechanism of the photochemical ligand substitution of fac-[Re(I)(bpy)(CO)3(PR3)](+) complex.

PubMed

Saita, Kenichiro; Harabuchi, Yu; Taketsugu, Tetsuya; Ishitani, Osamu; Maeda, Satoshi

2016-07-14

The mechanism of the CO ligand dissociation of fac-[Re(I)(bpy)(CO)3P(OMe)3](+) has theoretically been investigated, as the dominant process of the photochemical ligand substitution (PLS) reactions of fac-[Re(I)(bpy)(CO)3PR3](+), by using the (TD-)DFT method. The PLS reactivity can be determined by the topology of the T1 potential energy surface because the photoexcited complex is able to decay into the T1 state by internal conversions (through conical intersections) and intersystem crossings (via crossing seams) with sufficiently low energy barriers. The T1 state has a character of the metal-to-ligand charge-transfer ((3)MLCT) around the Franck-Condon region, and it changes to the metal-centered ((3)MC) state as the Re-CO bond is elongated and bent. The equatorial CO ligand has a much higher energy barrier to leave than that of the axial CO, so that the axial CO ligand selectively dissociates in the PLS reaction. The single-component artificial force induced reaction (SC-AFIR) search reveals the CO dissociation pathway in photostable fac-[Re(I)(bpy)(CO)3Cl]; however, the dissociation barrier on the T1 state is substantially higher than that in fac-[Re(I)(bpy)(CO)3PR3](+) and the minimum-energy seams of crossings (MESXs) are located before and below the barrier. The MESXs have also been searched in fac-[Re(I)(bpy)(CO)3PR3](+) and no MESXs were found before and below the barrier.

Stimulated Raman signals at conical intersections: Ab initio surface hopping simulation protocol with direct propagation of the nuclear wave function

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

Kowalewski, Markus, E-mail: mkowalew@uci.edu; Mukamel, Shaul, E-mail: smukamel@uci.edu

2015-07-28

Femtosecond Stimulated Raman Spectroscopy (FSRS) signals that monitor the excited state conical intersections dynamics of acrolein are simulated. An effective time dependent Hamiltonian for two C—H vibrational marker bands is constructed on the fly using a local mode expansion combined with a semi-classical surface hopping simulation protocol. The signals are obtained by a direct forward and backward propagation of the vibrational wave function on a numerical grid. Earlier work is extended to fully incorporate the anharmonicities and intermode couplings.

Study on robot motion control for intelligent welding processes based on the laser tracking sensor

NASA Astrophysics Data System (ADS)

Zhang, Bin; Wang, Qian; Tang, Chen; Wang, Ju

2017-06-01

A robot motion control method is presented for intelligent welding processes of complex spatial free-form curve seams based on the laser tracking sensor. First, calculate the tip position of the welding torch according to the velocity of the torch and the seam trajectory detected by the sensor. Then, search the optimal pose of the torch under constraints using genetic algorithms. As a result, the intersection point of the weld seam and the laser plane of the sensor is within the detectable range of the sensor. Meanwhile, the angle between the axis of the welding torch and the tangent of the weld seam meets the requirements. The feasibility of the control method is proved by simulation.

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

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

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.

iFAB Smart Manufacturing Adapting Rapidly to Product Variants (SMARTV)

DTIC Science & Technology

2012-05-01

of all welds, only one of each can be reached as the angular approach of the robot in its current configuration, with the laser scanner (oriented at...the seam length, the exact trace of the seam can be computed form the intersection point ([X,Y]) of the two lines and their angular bisector ([Θ...php scripts is generated by using the data extracted from plan.xml, filling the appropriate language constructs with this data, and querying the

Pressure solution and microfracturing in primary oil migration, Upper Cretaceous Austin Chalk, Texas Gulf Coast

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

Chanchani, J.; Berg, R.R.; Lee, C.I.

1996-09-01

The Upper Cretaceous Austin Chalk is a well known source rock and fractured reservoir in the Gulf Coast. Production is mainly from tectonic fractures, and the mechanism by which oil migrated from the matrix into the fractures is poorly understood. Microfracturing due to oil generation offers a possible explanation for the mechanism of the primary migration of oil in the Austin Chalk. Petrographic study shows that the major components of the primary migration system are the solution seams and the associated microfractures. Pressure solution is manifest as centimeter to millimeter-scale solution seams and smaller microseams. The solution seams are compositesmore » formed by the superposition of the smaller microseams. A significant amount of organic matter was concentrated in the seams along with other insoluble residue. Swarms of horizontal microfractures, many of them filled with calcite and other residue, are associated with the seams. Vertical, tectonic fractures that constitute the reservoir porosity, intersect the solution seams. Pressure solution concentrated organic matter within the solution seams and oil was generated there. It is postulated that the accompanying increase in fluid volume raised the pore pressures and fractured the rock. The newly created microfractures were avenues for migration of fluids from the seams, perhaps by microfracture propagation.« 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.

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.

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.

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.

A Unified Overset Grid Generation Graphical Interface and New Concepts on Automatic Gridding Around Surface Discontinuities

NASA Technical Reports Server (NTRS)

Chan, William M.; Akien, Edwin (Technical Monitor)

2002-01-01

For many years, generation of overset grids for complex configurations has required the use of a number of different independently developed software utilities. Results created by each step were then visualized using a separate visualization tool before moving on to the next. A new software tool called OVERGRID was developed which allows the user to perform all the grid generation steps and visualization under one environment. OVERGRID provides grid diagnostic functions such as surface tangent and normal checks as well as grid manipulation functions such as extraction, extrapolation, concatenation, redistribution, smoothing, and projection. Moreover, it also contains hyperbolic surface and volume grid generation modules that are specifically suited for overset grid generation. It is the first time that such a unified interface existed for the creation of overset grids for complex geometries. New concepts on automatic overset surface grid generation around surface discontinuities will also be briefly presented. Special control curves on the surface such as intersection curves, sharp edges, open boundaries, are called seam curves. The seam curves are first automatically extracted from a multiple panel network description of the surface. Points where three or more seam curves meet are automatically identified and are called seam corners. Seam corner surface grids are automatically generated using a singular axis topology. Hyperbolic surface grids are then grown from the seam curves that are automatically trimmed away from the seam corners.

Conical intersections of free energy surfaces in solution: Effect of electron correlation on a protonated Schiff base in methanol solution

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

Mori, Toshifumi; Nakano, Katsuhiro; Kato, Shigeki

2010-08-14

The minimum energy conical intersection (MECI) optimization method with taking account of the dynamic electron correlation effect [T. Mori and S. Kato, Chem. Phys. Lett. 476, 97 (2009)] is extended to locate the MECI of nonequilibrium free energy surfaces in solution. A multistate electronic perturbation theory is introduced into the nonequilibrium free energy formula, which is defined as a function of solute and solvation coordinates. The analytical free energy gradient and interstate coupling vectors are derived, and are applied to locate MECIs in solution. The present method is applied to study the cis-trans photoisomerization reaction of a protonated Schiff basemore » molecule (PSB3) in methanol (MeOH) solution. It is found that the effect of dynamic electron correlation largely lowers the energy of S{sub 1} state. We also show that the solvation effect strongly stabilizes the MECI obtained by twisting the terminal C=N bond to become accessible in MeOH solution, whereas the conical intersection is found to be unstable in gas phase. The present study indicates that both electron correlation and solvation effects are important in the photoisomerization reaction of PSB3. The effect of counterion is also examined, and seems to be rather small in solution. The structures of free energy surfaces around MECIs are also discussed.« less

Ab initio multiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections

NASA Astrophysics Data System (ADS)

Kim, Jaehee; Tao, Hongli; Martinez, Todd J.; Bucksbaum, Phil

2015-08-01

We extend the ab initio multiple spawning method to include both field-free and field-induced nonadiabatic transitions. We apply this method to describe ultrafast pump-probe experiments of the photoinduced ring-opening of gas phase 1,3-cyclohexadiene. In the absence of a control field, nonadiabatic transitions mediated by a conical intersection (CoIn) lead to rapid ground state recovery with both 1,3-cyclohexadiene and ring-opened hexatriene products. However, application of a control field within the first 200 fs after photoexcitation results in suppression of the hexatriene product. We demonstrate that this is a consequence of population dumping prior to reaching the CoIn and further interpret this in terms of light-induced CoIns created by the control field.

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

Toward a general theory of conical intersections in systems of identical nuclei

NASA Astrophysics Data System (ADS)

Keating, Sean P.; Mead, C. Alden

1987-02-01

It has been shown previously that the Herzberg-Longuet-Higgins sign change produced in Born-Oppenheimer electronic wave functions when the nuclei traverse a closed path around a conical intersection has implications for the symmetry of wave functions under permutations of identical nuclei. For systems of three or four identical nuclei, there are special features present which have facilitated the detailed analysis. The present paper reports progress toward a general theory for systems of n nuclei. For n=3 or 4, the two key functions which locate conical intersections and define compensating phase factors can conveniently be defined so as to transform under permutations according to a two-dimensional irreducible representation of the permutation group. Since such representations do not exist for n>4, we have chosen to develop a formalism in terms of lab-fixed electronic basis functions, and we show how to define the two key functions in principle. The functions so defined both turn out to be totally symmetric under permutations. We show how they can be used to define compensating phase factors so that all modified electronic wave functions are either totally symmetric or totally antisymmetric under permutations. A detailed analysis is made to cyclic permutations in the neighborhood of Dnh symmetry, which can be extended by continuity arguments to more general configurations, and criteria are obtained for sign changes. There is a qualitative discussion of the treatment of more general permutations.

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.

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

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.

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

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.

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.).

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.

Microstructure and Mechanical Properties of 316L Stainless Steel Filling Friction Stir-Welded Joints

NASA Astrophysics Data System (ADS)

Zhou, L.; Nakata, K.; Tsumura, T.; Fujii, H.; Ikeuchi, K.; Michishita, Y.; Fujiya, Y.; Morimoto, M.

2014-10-01

Keyhole left at 316L stainless steel friction stir welding/friction stir processing seam was repaired by filling friction stir welding (FFSW). Both metallurgical and mechanical bonding characteristics were obtained by the combined plastic deformation and flow between the consumable filling tool and the wall of the keyhole. Two ways based on the original conical and modified spherical keyholes, together with corresponding filling tools and process parameters were investigated. Microstructure and mechanical properties of 316L stainless steel FFSW joints were evaluated. The results showed that void defects existed at the bottom of the refilled original conical keyhole, while excellent bonding interface was obtained on the refilled modified spherical keyhole. The FFSW joint with defect-free interface obtained on the modified spherical keyhole fractured at the base metal side during the tensile test due to microstructural refinement and hardness increase in the refilled keyhole. Moreover, no σ phase but few Cr carbides were formed in the refilled zone, which would not result in obvious corrosion resistance degradation of 316L stainless steel.

Underground gas storage in the Leyden lignite mine

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

Meddles, R.M.

1978-01-01

Underground gas storage in the Leyden lignite mine by Public Service Co. of Colorado was preceded by careful studies of mine records with respect to geologic conditions and investigation of the gas-sealing potential of the rocks surrounding the cavern. The water level in shaft No. 3 in Sept. 1958 was about 100 ft above the coal seam at that point. Wells were drilled into the mine up-dip (east) of the structurally highest point that a mine shaft intersected the coal seams, and gas was injected into the mine, using the mine water as a seal. At least the up-dip partmore » of the mine was gas-tight, and tests were expanded to the rest of the mine, which also proved to be gas-tight. All that remained to complete the preparation of the mine for permanent gas storage was sealing of the old mine shafts.« less

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.

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

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

Compensatory branching morphogenesis of stalk cells in the Drosophila trachea.

PubMed

Francis, Deanne; Ghabrial, Amin S

2015-06-01

Tubes are essential for nutrient transport and gas exchange in multicellular eukaryotes, but how connections between different tube types are maintained over time is unknown. In the Drosophila tracheal system, mutations in oak gall (okg) and conjoined (cnj) confer identical defects, including late onset blockage near the terminal cell-stalk cell junction and the ectopic extension of autocellular, seamed tubes into the terminal cell. We determined that okg and cnj encode the E and G subunits of the vacuolar ATPase (vATPase) and showed that both the V0 and V1 domains are required for terminal cell morphogenesis. Remarkably, the ectopic seamed tubes running along vATPase-deficient terminal cells belonged to the neighboring stalk cells. All vATPase-deficient tracheal cells had reduced apical domains and terminal cells displayed mislocalized apical proteins. Consistent with recent reports that the mTOR and vATPase pathways intersect, we found that mTOR pathway mutants phenocopied okg and cnj. Furthermore, terminal cells depleted for the apical determinants Par6 or aPKC had identical ectopic seamed tube defects. We thus identify a novel mechanism of compensatory branching in which stalk cells extend autocellular tubes into neighboring terminal cells with undersized apical domains. This compensatory branching also occurs in response to injury, with damaged terminal cells being rapidly invaded by their stalk cell neighbor. © 2015. Published by The Company of Biologists Ltd.

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.

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.

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.

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

Underground gasification of coal

DOEpatents

Pasini, III, Joseph; Overbey, Jr., William K.; Komar, Charles A.

1976-01-20

There is disclosed a method for the gasification of coal in situ which comprises drilling at least one well or borehole from the earth's surface so that the well or borehole enters the coalbed or seam horizontally and intersects the coalbed in a direction normal to its major natural fracture system, initiating burning of the coal with the introduction of a combustion-supporting gas such as air to convert the coal in situ to a heating gas of relatively high calorific value and recovering the gas. In a further embodiment the recovered gas may be used to drive one or more generators for the production of electricity.

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.

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.

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.

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

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.

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.

Deformation along the leading edge of the Maiella thrust sheet in central Italy

NASA Astrophysics Data System (ADS)

Aydin, Atilla; Antonellini, Marco; Tondi, Emanuele; Agosta, Fabrizio

2010-09-01

The eastern forelimb of the Maiella anticline above the leading edge of the underlying thrust displays a complex system of fractures, faults and a series of kink bands in the Cretaceous platform carbonates. The kink bands have steep limbs, display top-to-the-east shear, parallel to the overall transport direction, and are brecciated and faulted. A system of pervasive normal faults, trending sub-parallel to the strike of the mechanical layers, accommodates local extension generated by flexural slip. Two sets of strike-slip faults exist: one is left-lateral at a high angle to the main Maiella thrust; the other is right-lateral, intersecting the first set at an acute angle. The normal and strike-slip faults were formed by shearing across bed-parallel, strike-, and dip-parallel pressure solution seams and associated splays; the thrust faults follow the tilted mechanical layers along the steeper limb of the kink bands. The three pervasive, mutually-orthogonal pressure solution seams are pre-tilting. One set of low-angle normal faults, the oldest set in the area, is also pre-tilting. All other fault/fold structures appear to show signs of overlapping periods of activity accounting for the complex tri-shear-like deformation that developed as the front evolved during the Oligocene-Pliocene Apennine orogeny.

Love-type seam-waves in washout models of coal seams

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

Breitzke, M.; Dresen, L.

The propagation of Love seam-waves across washouts of coal seams was studied by calculating synthetic seismograms with a finite-difference method. Seam interruption, seam end and seam thinning models ere investigated. The horizontal offset, the dip of the discontinuities and the degree of erosion served as variable parameters. Maximum displacement amplitudes, relative spectral amplitudes and phase and group slowness curves were extracted from the synthetic seismograms. Both seam interruption and seam thinning reduce the maximum displacement amplitudes of the transmitted Love seam-waves. The degree of amplitude reduction depends on the horizontal offset and the degree of erosion. It is four timesmore » greater for a total seam interruption than for an equivalent seam thinning with a horizontal offset of four times the seam thickness. In a seam cut vertically, the impedance contrast between the coal and the washout filling determines the maximum displacement amplitudes of the reflected Love seam-waves. They diminish by a maximum factor of four in oblique interruption zone discontinuities with a dip of maximum 27/sup 0/, and by a maximum factor of ten in a seam thinning with a degree of erosion of at least 22%.« less

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.

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.

Methods and costs of thin-seam mining. Final report, 25 September 1977-24 January 1979. [Thin seam in association with a thick seam

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

Finch, T.E.; Fidler, E.L.

1981-02-01

This report defines the state of the art (circa 1978) in removing thin coal seams associated with vastly thicker seams found in the surface coal mines of the western United States. New techniques are evaluated and an innovative method and machine is proposed. Western states resource recovery regulations are addressed and representative mining operations are examined. Thin seam recovery is investigated through its effect on (1) overburden removal, (2) conventional seam extraction methods, and (3) innovative techniques. Equations and graphs are used to accommodate the variable stratigraphic positions in the mining sequence on which thin seams occur. Industrial concern andmore » agency regulations provided the impetus for this study of total resource recovery. The results are a compendium of thin seam removal methods and costs. The work explains how the mining industry recovers thin coal seams in western surface mines where extremely thick seams naturally hold the most attention. It explains what new developments imply and where to look for new improvements and their probable adaptability.« less

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.

Variability of Mercury Content in Coal Matter From Coal Seams of The Upper Silesia Coal Basin

NASA Astrophysics Data System (ADS)

Wierzchowski, Krzysztof; Chećko, Jarosław; Pyka, Ireneusz

2017-12-01

The process of identifying and documenting the quality parameters of coal, as well as the conditions of coal deposition in the seam, is multi-stage and extremely expensive. The taking and analyzing of seam samples is the method of assessment of the quality and quantity parameters of coals in deep mines. Depending on the method of sampling, it offers quite precise assessment of the quality parameters of potential commercial coals. The main kind of seam samples under consideration are so-called "documentary seam samples", which exclude dirt bands and other seam contaminants. Mercury content in coal matter from the currently accessible and exploited coal seams of the Upper Silesian Coal Basin (USCB) was assessed. It was noted that the mercury content in coal seams decreases with the age of the seam and, to a lesser extent, seam deposition depth. Maps of the variation of mercury content in selected lithostratigraphic units (layers) of the Upper Silesian Coal Basin have been created.

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.

Interconnections Seam Study | Energy Analysis | NREL

Science.gov Websites

Interconnections Seam Study Interconnections Seam Study Through the Interconnections Seam Study between the interconnections. This study will quantify the value of strengthening the connections (or Peer Review - Interconnections Seam Study to learn more. Our Approach To quantify the value of

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.

Integration of vertical and in-seam horizontal well production analyses with stochastic geostatistical algorithms to estimate pre-mining methane drainage efficiency from coal seams: Blue Creek seam, Alabama

PubMed Central

Karacan, C. Özgen

2015-01-01

Coal seam degasification and its efficiency are directly related to the safety of coal mining. Degasification activities in the Black Warrior basin started in the early 1980s by using vertical boreholes. Although the Blue Creek seam, which is part of the Mary Lee coal group, has been the main seam of interest for coal mining, vertical wellbores have also been completed in the Pratt, Mary Lee, and Black Creek coal groups of the Upper Pottsville formation to degasify multiple seams. Currently, the Blue Creek seam is further degasified 2–3 years in advance of mining using in-seam horizontal boreholes to ensure safe mining. The studied location in this work is located between Tuscaloosa and Jefferson counties in Alabama and was degasified using 81 vertical boreholes, some of which are still active. When the current long mine expanded its operation into this area in 2009, horizontal boreholes were also drilled in advance of mining for further degasification of only the Blue Creek seam to ensure a safe and a productive operation. This paper presents an integrated study and a methodology to combine history matching results from vertical boreholes with production modeling of horizontal boreholes using geostatistical simulation to evaluate spatial effectiveness of in-seam boreholes in reducing gas-in-place (GIP). Results in this study showed that in-seam wells' boreholes had an estimated effective drainage area of 2050 acres with cumulative production of 604 MMscf methane during ~2 years of operation. With horizontal borehole production, GIP in the Blue Creek seam decreased from an average of 1.52 MMscf to 1.23 MMscf per acre. It was also shown that effective gas flow capacity, which was independently modeled using vertical borehole data, affected horizontal borehole production. GIP and effective gas flow capacity of coal seam gas were also used to predict remaining gas potential for the Blue Creek seam. PMID:26435557

Integration of vertical and in-seam horizontal well production analyses with stochastic geostatistical algorithms to estimate pre-mining methane drainage efficiency from coal seams: Blue Creek seam, Alabama.

PubMed

Karacan, C Özgen

2013-07-30

Coal seam degasification and its efficiency are directly related to the safety of coal mining. Degasification activities in the Black Warrior basin started in the early 1980s by using vertical boreholes. Although the Blue Creek seam, which is part of the Mary Lee coal group, has been the main seam of interest for coal mining, vertical wellbores have also been completed in the Pratt, Mary Lee, and Black Creek coal groups of the Upper Pottsville formation to degasify multiple seams. Currently, the Blue Creek seam is further degasified 2-3 years in advance of mining using in-seam horizontal boreholes to ensure safe mining. The studied location in this work is located between Tuscaloosa and Jefferson counties in Alabama and was degasified using 81 vertical boreholes, some of which are still active. When the current long mine expanded its operation into this area in 2009, horizontal boreholes were also drilled in advance of mining for further degasification of only the Blue Creek seam to ensure a safe and a productive operation. This paper presents an integrated study and a methodology to combine history matching results from vertical boreholes with production modeling of horizontal boreholes using geostatistical simulation to evaluate spatial effectiveness of in-seam boreholes in reducing gas-in-place (GIP). Results in this study showed that in-seam wells' boreholes had an estimated effective drainage area of 2050 acres with cumulative production of 604 MMscf methane during ~2 years of operation. With horizontal borehole production, GIP in the Blue Creek seam decreased from an average of 1.52 MMscf to 1.23 MMscf per acre. It was also shown that effective gas flow capacity, which was independently modeled using vertical borehole data, affected horizontal borehole production. GIP and effective gas flow capacity of coal seam gas were also used to predict remaining gas potential for the Blue Creek seam.

Investigation of subsidence event over multiple seam mining area

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

Kohli, K.K.

1999-07-01

An investigation was performed to determine the sequence of events which caused the 1987 surface subsidence and related damage to several homes in Walker County, Alabama, USA. Surface affects compared to mine maps indicated the subsidence to be mine related. However, two coal seams had been worked under this area. The upper seam, the American seam, ranged from 250 to 280 feet beneath the surface in the area in question. It was mined-out before 1955 by room-and-pillar method leaving in place narrow-long pillars to support the overburden strata, and abandoned in 1955. The lower seam, the Mary Lee seam, rangedmore » from 650 to 700 feet beneath the surface. The Mary Lee seam had been abandoned in 1966 and subsequently became flooded. The dewatering of the Mary Lee seam workings in 1985 caused the submerged pillars to be exposed to the atmosphere. Due to multiple seam mining and the fact that workings had been inundated then dewatered, a subsurface investigation ensued to determine the sequence and ultimate cause of surface subsidence. Core sample tests with fracture analysis in conjunction with down-the-hole TV camera inspections provided necessary information to determine that the subsidence started in the lower seam and progressed through the upper coal seam to the surface. Evidence from the investigation program established that dewatering of the lower seam workings caused the marginally stable support pillars and the roof to collapse. This failure triggered additional subsidence in the upper seam which broadened the area of influence at the surface.« less

49 CFR 178.33-6 - Manufacture.

Code of Federal Regulations, 2014 CFR

2014-10-01

...) Seams when used must be as follows: (1) Circumferential seams: By welding, swedging, brazing, soldering, or double seaming. (2) Side seams: By welding, brazing, or soldering. (c) Ends: The ends shall be of...

49 CFR 178.33-6 - Manufacture.

Code of Federal Regulations, 2011 CFR

2011-10-01

...) Seams when used must be as follows: (1) Circumferential seams: By welding, swedging, brazing, soldering, or double seaming. (2) Side seams: By welding, brazing, or soldering. (c) Ends: The ends shall be of...

49 CFR 178.33-6 - Manufacture.

Code of Federal Regulations, 2013 CFR

2013-10-01

...) Seams when used must be as follows: (1) Circumferential seams: By welding, swedging, brazing, soldering, or double seaming. (2) Side seams: By welding, brazing, or soldering. (c) Ends: The ends shall be of...

49 CFR 178.33-6 - Manufacture.

Code of Federal Regulations, 2012 CFR

2012-10-01

...) Seams when used must be as follows: (1) Circumferential seams: By welding, swedging, brazing, soldering, or double seaming. (2) Side seams: By welding, brazing, or soldering. (c) Ends: The ends shall be of...

49 CFR 178.33a-6 - Manufacture.

Code of Federal Regulations, 2014 CFR

2014-10-01

...) Seams when used must be as follows: (1) Circumferential seams. By welding, swedging, brazing, soldering, or double seaming. (2) Side seams. By welding, brazing or soldering. (c) Ends. The ends shall be of...

49 CFR 178.33a-6 - Manufacture.

Code of Federal Regulations, 2013 CFR

2013-10-01

...) Seams when used must be as follows: (1) Circumferential seams. By welding, swedging, brazing, soldering, or double seaming. (2) Side seams. By welding, brazing or soldering. (c) Ends. The ends shall be of...

49 CFR 178.33a-6 - Manufacture.

Code of Federal Regulations, 2012 CFR

2012-10-01

...) Seams when used must be as follows: (1) Circumferential seams. By welding, swedging, brazing, soldering, or double seaming. (2) Side seams. By welding, brazing or soldering. (c) Ends. The ends shall be of...

49 CFR 178.33a-6 - Manufacture.

Code of Federal Regulations, 2011 CFR

2011-10-01

...) Seams when used must be as follows: (1) Circumferential seams. By welding, swedging, brazing, soldering, or double seaming. (2) Side seams. By welding, brazing or soldering. (c) Ends. The ends shall be of...

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.

Depth-aware image seam carving.

PubMed

Shen, Jianbing; Wang, Dapeng; Li, Xuelong

2013-10-01

Image seam carving algorithm should preserve important and salient objects as much as possible when changing the image size, while not removing the secondary objects in the scene. However, it is still difficult to determine the important and salient objects that avoid the distortion of these objects after resizing the input image. In this paper, we develop a novel depth-aware single image seam carving approach by taking advantage of the modern depth cameras such as the Kinect sensor, which captures the RGB color image and its corresponding depth map simultaneously. By considering both the depth information and the just noticeable difference (JND) model, we develop an efficient JND-based significant computation approach using the multiscale graph cut based energy optimization. Our method achieves the better seam carving performance by cutting the near objects less seams while removing distant objects more seams. To the best of our knowledge, our algorithm is the first work to use the true depth map captured by Kinect depth camera for single image seam carving. The experimental results demonstrate that the proposed approach produces better seam carving results than previous content-aware seam carving methods.

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

Not Available

The US Department of Energy is funding an underground coal gasification (UCG) project in steeply dipping coal beds (SDB), at North Knobs, about 8 miles west of Rawlins, Carbon County, Wyoming. The project is being conducted to determine the technical, economic and environmental viability of such a technology. The development of SDB is an interesting target for UCG since such beds contain coals not normally mineable economically by ordinary techniques. Although the underground gasification of SDB has not been attempted in the US, Soviet experience and theoretical work indicate that the gasification of SDB in place offers all the advantagesmore » of underground gasification of horizontal coal seams plus some unique characteristics. The steep angle of dip helps to channel the produced gases up dip to offtake holes and permits the ash and rubble to fall away from the reaction zone helping to mitigate the blocking of the reaction zone in swelling coals. The intersection of SDB with the surface makes the seam accessible for drilling and other preparation. The tests at the North Knobs site will consist of three tests, lasting 20, 80 and 80 days, respectively. A total of 9590 tons of coal is expected to be gasified, with surface facilities utilizing 15 acres of the total section of land. The environmental effects of the experiment are expected to be very small. The key environmental impact is potential groundwater contamination by reaction products from coal gasification. There is good evidence that the surrounding coal effectively blocks the migration of these contaminants.« less

Depositional setting, petrology and chemistry of Permian coals from the Paraná Basin: 2. South Santa Catarina Coalfield, Brazil

USGS Publications Warehouse

Kalkreuth, W.; Holz, M.; Mexias, A.; Balbinot, M.; Levandowski, J.; Willett, J.; Finkelman, R.; Burger, H.

2010-01-01

In Brazil economically important coal deposits occur in the southern part of the Paran?? Basin, where coal seams occur in the Permian Rio Bonito Formation, with major coal development in the states of Rio Grande de Sul and Santa Catarina. The current paper presents results on sequence stratigraphic interpretation of the coal-bearing strata, and petrological and geochemical coal seam characterization from the South Santa Catarina Coalfield, Paran?? Basin.In terms of sequence stratigraphic interpretation the precursor mires of the Santa Catarina coal seams formed in an estuarine-barrier shoreface depositional environment, with major peat accumulation in a high stand systems tract (Pre-Bonito and Bonito seams), a lowstand systems tract (Ponta Alta seam, seam A, seam B) and a transgressive systems tract (Irapu??, Barro Branco and Treviso seams).Seam thicknesses range from 1.70 to 2.39. m, but high proportions of impure coal (coaly shale and shaley coal), carbonaceous shale and partings reduce the net coal thickness significantly. Coal lithoypes are variable, with banded coal predominant in the Barro Branco seam, and banded dull and dull coal predominantly in Bonito and Irapu?? seams, respectively. Results from petrographic analyses indicate a vitrinite reflectance range from 0.76 to 1.63 %Rrandom (HVB A to LVB coal). Maceral group distribution varies significantly, with the Barro Branco seam having the highest vitrinite content (mean 67.5 vol%), whereas the Irapu?? seam has the highest inertinite content (33.8. vol%). Liptinite mean values range from 7.8. vol% (Barro Branco seam) to 22.5. vol% (Irapu?? seam).Results from proximate analyses indicate for the three seams high ash yields (50.2 - 64.2wt.%). Considering the International Classification of in-Seam Coals, all samples are in fact classified as carbonaceous rocks (>50wt.% ash). Sulfur contents range from 3.4 to 7.7 wt.%, of which the major part occurs as pyritic sulfur. Results of X-ray diffraction indicate the predominance of quartz and kaolinite (also pyrite). Gypsum, gibbsite, jarosite and calcite were also identified in some samples. Feldspar was noted but is rare. The major element distribution in the three seams (coal basis) is dominated by SiO2 (31.3wt.%, mean value), Al2O3 (14.5wt.%, mean value) and Fe2O3 (6.9 wt.%, mean value). Considering the concentrations of trace elements that are of potential environmental hazards the Barro Branco, Bonito and Irapu?? seams (coal base) are significantly enriched in Co (15.7ppm), Cr (54.5ppm), Li (59.3ppm), Mn (150.4ppm), Pb (58.0ppm) and V (99.6ppm), when compared to average trace elements contents reported for U. S. coals.Hierarchical cluster analysis identified, based on similarity levels, three groups of major elements and seven groups of trace elements. Applying discriminant analyses using trace and major element distribution, it could be demonstrated that the three seams from Santa Catarina show distinct populations in the discriminant analyses plots, and also differ from the coals of Rio Grande do Sul analyzed in a previous study. ?? 2010 Elsevier B.V.

A novel weld seam detection method for space weld seam of narrow butt joint in laser welding

NASA Astrophysics Data System (ADS)

Shao, Wen Jun; Huang, Yu; Zhang, Yong

2018-02-01

Structured light measurement is widely used for weld seam detection owing to its high measurement precision and robust. However, there is nearly no geometrical deformation of the stripe projected onto weld face, whose seam width is less than 0.1 mm and without misalignment. So, it's very difficult to ensure an exact retrieval of the seam feature. This issue is raised as laser welding for butt joint of thin metal plate is widely applied. Moreover, measurement for the seam width, seam center and the normal vector of the weld face at the same time during welding process is of great importance to the welding quality but rarely reported. Consequently, a seam measurement method based on vision sensor for space weld seam of narrow butt joint is proposed in this article. Three laser stripes with different wave length are project on the weldment, in which two red laser stripes are designed and used to measure the three dimensional profile of the weld face by the principle of optical triangulation, and the third green laser stripe is used as light source to measure the edge and the centerline of the seam by the principle of passive vision sensor. The corresponding image process algorithm is proposed to extract the centerline of the red laser stripes as well as the seam feature. All these three laser stripes are captured and processed in a single image so that the three dimensional position of the space weld seam can be obtained simultaneously. Finally, the result of experiment reveals that the proposed method can meet the precision demand of space narrow butt joint.

C. elegans GATA factors EGL-18 and ELT-6 function downstream of Wnt signaling to maintain the progenitor fate during larval asymmetric divisions of the seam cells.

PubMed

Gorrepati, Lakshmi; Thompson, Kenneth W; Eisenmann, David M

2013-05-01

The C. elegans seam cells are lateral epithelial cells arrayed in a single line from anterior to posterior that divide in an asymmetric, stem cell-like manner during larval development. These asymmetric divisions are regulated by Wnt signaling; in most divisions, the posterior daughter in which the Wnt pathway is activated maintains the progenitor seam fate, while the anterior daughter in which the Wnt pathway is not activated adopts a differentiated hypodermal fate. Using mRNA tagging and microarray analysis, we identified the functionally redundant GATA factor genes egl-18 and elt-6 as Wnt pathway targets in the larval seam cells. EGL-18 and ELT-6 have previously been shown to be required for initial seam cell specification in the embryo. We show that in larval seam cell asymmetric divisions, EGL-18 is expressed strongly in the posterior seam-fated daughter. egl-18 and elt-6 are necessary for larval seam cell specification, and for hypodermal to seam cell fate transformations induced by ectopic Wnt pathway overactivation. The TCF homolog POP-1 binds a site in the egl-18 promoter in vitro, and this site is necessary for robust seam cell expression in vivo. Finally, larval overexpression of EGL-18 is sufficient to drive expression of a seam marker in other hypodermal cells in wild-type animals, and in anterior hypodermal-fated daughters in a Wnt pathway-sensitized background. These data suggest that two GATA factors that are required for seam cell specification in the embryo independently of Wnt signaling are reused downstream of Wnt signaling to maintain the progenitor fate during stem cell-like divisions in larval development.

C. elegans GATA factors EGL-18 and ELT-6 function downstream of Wnt signaling to maintain the progenitor fate during larval asymmetric divisions of the seam cells

PubMed Central

Gorrepati, Lakshmi; Thompson, Kenneth W.; Eisenmann, David M.

2013-01-01

The C. elegans seam cells are lateral epithelial cells arrayed in a single line from anterior to posterior that divide in an asymmetric, stem cell-like manner during larval development. These asymmetric divisions are regulated by Wnt signaling; in most divisions, the posterior daughter in which the Wnt pathway is activated maintains the progenitor seam fate, while the anterior daughter in which the Wnt pathway is not activated adopts a differentiated hypodermal fate. Using mRNA tagging and microarray analysis, we identified the functionally redundant GATA factor genes egl-18 and elt-6 as Wnt pathway targets in the larval seam cells. EGL-18 and ELT-6 have previously been shown to be required for initial seam cell specification in the embryo. We show that in larval seam cell asymmetric divisions, EGL-18 is expressed strongly in the posterior seam-fated daughter. egl-18 and elt-6 are necessary for larval seam cell specification, and for hypodermal to seam cell fate transformations induced by ectopic Wnt pathway overactivation. The TCF homolog POP-1 binds a site in the egl-18 promoter in vitro, and this site is necessary for robust seam cell expression in vivo. Finally, larval overexpression of EGL-18 is sufficient to drive expression of a seam marker in other hypodermal cells in wild-type animals, and in anterior hypodermal-fated daughters in a Wnt pathway-sensitized background. These data suggest that two GATA factors that are required for seam cell specification in the embryo independently of Wnt signaling are reused downstream of Wnt signaling to maintain the progenitor fate during stem cell-like divisions in larval development. PMID:23633508

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.

Cryogenic Testing of Different Seam Concepts for Multilayer Insulation Systems

NASA Technical Reports Server (NTRS)

Johnson, Wesley L.; Fesmire, J. E.

2009-01-01

Recent testing in a cylindrical, comparative cryostat at the Cryogenics Test Laboratory has focused on various seam concepts for multilayer insulation systems. Three main types of seams were investigated: straight overlap, fold-over, and roll wrapped. Each blanket was comprised of 40 layer pairs of reflector and spacer materials. The total thickness was approximately 12.5-mm, giving an average layer density of 32 layers per centimeter. The blankets were tested at high vacuum, soft vacuum, and no vacuum using liquid nitrogen to maintain the cold boundary temperature at 77 K. Test results show that all three seam concepts are all close in thermal performance; however the fold-over method provides the lowest heat flux. For the first series of tests, seams were located 120 degrees around the circumference of the cryostat from the previous seam. This technique appears to have lessened the degradation of the blanket due to the seams. In a follow-on test, a 20 layer blanket was tested in a roll wrapped configuration and then cut down the side of the cylinder, taped together, and re-tested. This test result shows the thermal performance impact of having the seams all in one location versus having the seams clocked around the vessel. This experimental investigation indicates that the method of joining the seams in multilayer insulation systems is not as critical as the quality of the installation process.

Cell contact regulates neuroblast formation in the Caenorhabditis elegans lateral epidermis.

PubMed

Austin, J; Kenyon, C

1994-02-01

A single line of epidermal seam cells lies along each side of the nematode C. elegans. During normal development, one of these cells, V5, produces a neuroblast that will give rise to a sensory structure, the postdeirid. If seam cells located either anterior or posterior to V5 are ablated however, this neuroblast formation is blocked. Because of this requirement for the presence of adjacent seam cells, we have asked whether V5's ability to produce a neuroblast depends on direct contact with its seam cell neighbors. We find that direct contact between seam cells is required for commitment to neuroblast production. Seam cells lose and reform their contacts with each other as they go through rounds of cell division during larval development. Signaling required for neuroblast formation occurs when the seam cells make contact after their first round of division. If this contact is prevented, no neuroblast is made; when it is delayed, the time of signaling is also delayed. The characteristics of these signals suggest that a seam cell must be part of a continuous epithelium in order to develop normally and that signaling may occur via a cell recognition/cell adhesion pathway. The effect of seam cell ablations on neuroblast formation is altered in mab-5(-) animals, suggesting that this HOM-C gene is part of the pathway by which seam cell signaling controls the decision to make a postdeirid neuroblast.

18 CFR 270.302 - Occluded natural gas produced from coal seams.

Code of Federal Regulations, 2014 CFR

2014-04-01

... produced from coal seams. 270.302 Section 270.302 Conservation of Power and Water Resources FEDERAL ENERGY... produced from coal seams. A person seeking a determination that natural gas is occluded natural gas produced from coal seams must file an application with the jurisdictional agency which contains the...

18 CFR 270.302 - Occluded natural gas produced from coal seams.

Code of Federal Regulations, 2012 CFR

2012-04-01

... produced from coal seams. 270.302 Section 270.302 Conservation of Power and Water Resources FEDERAL ENERGY... produced from coal seams. A person seeking a determination that natural gas is occluded natural gas produced from coal seams must file an application with the jurisdictional agency which contains the...

18 CFR 270.302 - Occluded natural gas produced from coal seams.

Code of Federal Regulations, 2010 CFR

2010-04-01

... produced from coal seams. 270.302 Section 270.302 Conservation of Power and Water Resources FEDERAL ENERGY... produced from coal seams. A person seeking a determination that natural gas is occluded natural gas produced from coal seams must file an application with the jurisdictional agency which contains the...

18 CFR 270.302 - Occluded natural gas produced from coal seams.

Code of Federal Regulations, 2011 CFR

2011-04-01

... produced from coal seams. 270.302 Section 270.302 Conservation of Power and Water Resources FEDERAL ENERGY... produced from coal seams. A person seeking a determination that natural gas is occluded natural gas produced from coal seams must file an application with the jurisdictional agency which contains the...

18 CFR 270.302 - Occluded natural gas produced from coal seams.

Code of Federal Regulations, 2013 CFR

2013-04-01

... produced from coal seams. 270.302 Section 270.302 Conservation of Power and Water Resources FEDERAL ENERGY... produced from coal seams. A person seeking a determination that natural gas is occluded natural gas produced from coal seams must file an application with the jurisdictional agency which contains the...

49 CFR 230.30 - Lap-joint seam boilers.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 49 Transportation 4 2010-10-01 2010-10-01 false Lap-joint seam boilers. 230.30 Section 230.30..., DEPARTMENT OF TRANSPORTATION STEAM LOCOMOTIVE INSPECTION AND MAINTENANCE STANDARDS Boilers and Appurtenances Inspection and Repair § 230.30 Lap-joint seam boilers. Every boiler having lap-joint longitudinal seams...

Beam/seam alignment control for electron beam welding

DOEpatents

Burkhardt, Jr., James H.; Henry, J. James; Davenport, Clyde M.

1980-01-01

This invention relates to a dynamic beam/seam alignment control system for electron beam welds utilizing video apparatus. The system includes automatic control of workpiece illumination, near infrared illumination of the workpiece to limit the range of illumination and camera sensitivity adjustment, curve fitting of seam position data to obtain an accurate measure of beam/seam alignment, and automatic beam detection and calculation of the threshold beam level from the peak beam level of the preceding video line to locate the beam or seam edges.

The reduction of carbon dioxide in iron biocatalyst catalytic hydrogenation reaction: a theoretical study.

PubMed

Yang, Longhua; Wang, Hongming; Zhang, Ning; Hong, Sanguo

2013-08-21

The reaction mechanism of CO₂ hydrogenation catalyzed by [FeH(PP₃)]BF₄ (PP₃ = P(CH₂CH₂PPh₂)₃) had been investigated by DFT calculations. Our calculations indicated that the reduction of carbon dioxide could be carried out via two spin states, the high-spin (HS) triplet state and the low-spin (LS) singlet state. The minimum energy crossing points (MECPs) on the seam of two intersecting PESs (potential energy surfaces) were searched out. Some interesting phenomena, such as the open-loop phenomenon, and the O-rebound process, were demonstrated to be the important causes of the spin crossover. All these calculations gave us insight into the essence of the related experiment from the macro point of view, and helped to verify which spin states the related complexes pertinent were in. All of these researches would help advance the development of efficient and structurally tailorable CO₂ hydrogenation catalysts.

Method for gasification of deep, thin coal seams. [DOE patent

DOEpatents

Gregg, D.W.

1980-08-29

A method of gasification of coal in deep, thin seams by using controlled bending subsidence to confine gas flow to a region close to the unconsumed coal face is given. The injection point is moved sequentially around the perimeter of a coal removal area from a production well to sweep out the area to cause the controlled bending subsidence. The injection holes are drilled vertically into the coal seam through the overburden or horizontally into the seam from an exposed coal face. The method is particularly applicable to deep, thin seams found in the eastern United States and at abandoned strip mines where thin seams were surface mined into a hillside or down a modest dip until the overburden became too thick for further mining.

Method for gasification of deep, thin coal seams

DOEpatents

Gregg, David W.

1982-01-01

A method of gasification of coal in deep, thin seams by using controlled bending subsidence to confine gas flow to a region close to the unconsumed coal face. The injection point is moved sequentially around the perimeter of a coal removal area from a production well to sweep out the area to cause the controlled bending subsidence. The injection holes are drilled vertically into the coal seam through the overburden or horizontally into the seam from an exposed coal face. The method is particularly applicable to deep, thin seams found in the eastern United States and at abandoned strip mines where thin seams were surface mined into a hillside or down a modest dip until the overburden became too thick for further mining.

Pressure-relief and methane production performance of pressure relief gas extraction technology in the longwall mining

NASA Astrophysics Data System (ADS)

Zhang, Cun; Tu, Shihao; Chen, Min; Zhang, Lei

2017-02-01

Pressure relief gas extraction technology (PRGET) has been successfully implemented at many locations as a coal mine methane exploitation and outburst prevention technology. Comprehensive PRGET including gob gas venthole (GGV), crossing seam drilling hole (CSDH), large diameter horizontal long drilling hole (LDHLDH) and buried pipe for extraction (BPE) have been used to extract abundant pressure-relief methane (PRM) during protective coal seam mining; these techniques mitigated dangers associated with coal and gas outbursts in 13-1 coal seam mining in the Huainan coalfield. These extraction technologies can ensure safe protective seam mining and effectively extract coal and gas. This article analyses PRGET production performance and verifies it with the field measurement. The results showed that PRGET drilling to extract PRM from the protected coal seam significantly reduced methane emissions from a longwall ventilation system and produced highly efficient extraction. Material balance analyses indicated a significant decrease in gas content and pressure in the protected coal seam, from 8.78 m3 t-1 and 4.2 MPa to 2.34 m3 t-1 and 0.285 MPa, respectively. The field measurement results of the residual gas content in protected coal seam (13-1 coal seam) indicated the reliability of the material balance analyses and the pressure relief range of PRGET in the protected coal seam is obtained.

The C. elegans engrailed homolog ceh-16 regulates the self-renewal expansion division of stem cell-like seam cells.

PubMed

Huang, Xinxin; Tian, E; Xu, Yanhua; Zhang, Hong

2009-09-15

Stem cells undergo symmetric and asymmetric division to maintain the dynamic equilibrium of the stem cell pool and also to generate a variety of differentiated cells. The homeostatic mechanism controlling the choice between self-renewal and differentiation of stem cells is poorly understood. We show here that ceh-16, encoding the C. elegans ortholog of the transcription factor Engrailed, controls symmetric and asymmetric division of stem cell-like seam cells. Loss of function of ceh-16 causes certain seam cells, which normally undergo symmetric self-renewal expansion division with both daughters adopting the seam cell fate, to divide asymmetrically with only one daughter retaining the seam cell fate. The human engrailed homolog En2 functionally substitutes the role of ceh-16 in promoting self-renewal expansion division of seam cells. Loss of function of apr-1, encoding the C. elegans homolog of the Wnt signaling component APC, results in transformation of self-renewal maintenance seam cell division to self-renewal expansion division, leading to seam cell hyperplasia. The apr-1 mutation suppresses the seam cell division defect in ceh-16 mutants. Our study reveals that ceh-16 interacts with the Wnt signaling pathway to control the choice between self-renewal expansion and maintenance division and also demonstrates an evolutionarily conserved function of engrailed in promoting cell proliferation.

Publications - GMC 278 | Alaska Division of Geological & Geophysical

Science.gov Websites

DGGS GMC 278 Publication Details Title: High pressure methane adsorption analyses for coal samples of the Matanuska Valley coal-bed methane AK 94-CBM-1 hole as follows: Seam #1, Seam #6, Seam #9, and Seam , High pressure methane adsorption analyses for coal samples of the Matanuska Valley coal-bed methane AK

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).

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.

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.

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

Testing Seam Concepts for Advanced Multilayer Insulation

NASA Technical Reports Server (NTRS)

Chato, D. J.; Johnson, W. L.; Alberts, Samantha J.

2017-01-01

Multilayer insulation (MLI) is considered the state of the art insulation for cryogenic propellant tanks in the space environment. MLI traditionally consists of multiple layers of metalized films separated by low conductivity spacers. In order to better understand some of the details within MLI design and construction, GRC has been investigating the heat loads caused by multiple types of seams. To date testing has been completed with 20 layer and 50 layer blankets. Although a truly seamless blanket is not practical, a blanket lay-up where each individual layer was overlapped and tapped together was used as a baseline for the other seams tests. Other seams concepts tested included: an overlap where the complete blanket was overlapped on top of itself; a butt joint were the blankets were just trimmed and butted up against each other, and a staggered butt joint where the seam in the out layers is offset from the seam in the inner layers. Measured performance is based on a preliminary analysis of rod calibration tests conducted prior to the start of seams testing. Baseline performance for the 50 layer blanket showed a measured heat load of 0.46 Watts with a degradation to about 0.47 Watts in the seamed blankets. Baseline performance for the 20 layer blanket showed a measured heat load of 0.57 Watts. Heat loads for the seamed tests are still begin analyzed. So far analysis work has suggested the need for corrections due to heat loads from both the heater leads and the instrumentation wires. A careful re-examination of the calibration test results with these factors accounted for is also underway. This presentation will discuss the theory of seams in MLI, our test results to date, and the uncertainties in our measurements.

Evaluation of bending rigidity behaviour of ultrasonic seaming on woven fabrics

NASA Astrophysics Data System (ADS)

Şevkan Macit, Ayşe; Tiber, Bahar

2017-10-01

In recent years ultrasonic seaming that is shown as an alternative method to conventional seaming has been investigated by many researchers. In our study, bending behaviour of this alternative method is examined by changing various parameters such as fabric type, seam type, roller type and seaming velocity. For this purpose fifteen types of sewn fabrics were tested according to bending rigidity test standard before and after washing processes and results were evaluated through SPSS statistical analyze programme. Consequently, bending length values of the ultrasonically sewn fabrics are found to be higher than the bending length values of conventionally sewn fabrics and the effects of seam type on bending length are seen statistically significant. Also it is observed that bending length values are in relationship with the rest of the parameters excluding roller type.

A new optimal seam method for seamless image stitching

NASA Astrophysics Data System (ADS)

Xue, Jiale; Chen, Shengyong; Cheng, Xu; Han, Ying; Zhao, Meng

2017-07-01

A novel optimal seam method which aims to stitch those images with overlapping area more seamlessly has been propos ed. Considering the traditional gradient domain optimal seam method and fusion algorithm result in bad color difference measurement and taking a long time respectively, the input images would be converted to HSV space and a new energy function is designed to seek optimal stitching path. To smooth the optimal stitching path, a simplified pixel correction and weighted average method are utilized individually. The proposed methods exhibit performance in eliminating the stitching seam compared with the traditional gradient optimal seam and high efficiency with multi-band blending algorithm.

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.

Assigning the low lying vibronic states of CH3O and CD3O

NASA Astrophysics Data System (ADS)

Johnson, Britta A.; Sibert, Edwin L.

2017-05-01

The assignment of lines in vibrational spectra in strongly mixing systems is considered. Several low lying vibrational states of the ground electronic X˜ 2E state of the CH3O and CD3O radicals are assigned. Jahn-Teller, spin-orbit, and Fermi couplings mix the normal mode states. The mixing complicates the assignment of the infrared spectra using a zero-order normal mode representation. Alternative zero-order representations, which include specific Jahn-Teller couplings, are explored. These representations allow for definitive assignments. In many instances it is possible to plot the wavefunctions on which the assignments are based. The plots, which are shown in the adiabatic representation, allow one to visualize the effects of various higher order couplings. The plots also enable one to visualize the conical seam and its effect on the wavefunctions. The first and the second order Jahn-Teller couplings in the rocking motion dominate the spectral features in CH3O, while first order and modulated first order couplings dominate the spectral features in CD3O. The methods described here are general and can be applied to other Jahn-Teller systems.

Design for Manufacturing and Assembly in Apparel. Part 1. Handbook

DTIC Science & Technology

1994-02-01

reduced and the inverted pleat was eliminated to take advantage of the automatic seam stitcher . The shape and size of the side back section seam...coin pocket. The size and shape of the pocket would be designed to best utilize the equipment. An automatic dart stitcher may be utilized to stitch the...with stacker Semi-automatic serging units with stacker Automatic seaming units/profile stitchers Programmable seaming units for various operations

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.

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.

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

Automated Solvent Seaming of Large Polyimide Membranes

NASA Technical Reports Server (NTRS)

Rood, Robert; Moore, James D.; Talley, Chris; Gierow, Paul A.

2006-01-01

A solvent-based welding process enables the joining of precise, cast polyimide membranes at their edges to form larger precise membranes. The process creates a homogeneous, optical-quality seam between abutting membranes, with no overlap and with only a very localized area of figure disturbance. The seam retains 90 percent of the strength of the parent material. The process was developed for original use in the fabrication of wide-aperture membrane optics, with areal densities of less than 1 kg/m2, for lightweight telescopes, solar concentrators, antennas, and the like to be deployed in outer space. The process is just as well applicable to the fabrication of large precise polyimide membranes for flat or inflatable solar concentrators and antenna reflectors for terrestrial applications. The process is applicable to cast membranes made of CP1 (or equivalent) polyimide. The process begins with the precise fitting together and fixturing of two membrane segments. The seam is formed by applying a metered amount of a doped solution of the same polyimide along the abutting edges of the membrane segments. After the solution has been applied, the fixtured films are allowed to dry and are then cured by convective heating. The weld material is the same as the parent material, so that what is formed is a homogeneous, strong joint that is almost indistinguishable from the parent material. The success of the process is highly dependent on formulation of the seaming solution from the correct proportion of the polyimide in a suitable solvent. In addition, the formation of reliable seams depends on the deposition of a precise amount of the seaming solution along the seam line. To ensure the required precision, deposition is performed by use of an automated apparatus comprising a modified commercially available, large-format, ink-jet print head on an automated positioning table. The printing head jets the seaming solution into the seam area at a rate controlled in coordination with the movement of the positioning table.

Assessment of the Influence of Fractures on the Dynamics of Coal Seam Fires by Numerical Experiments

NASA Astrophysics Data System (ADS)

Wuttke, Manfred W.; Zeng, Qiang

2016-04-01

Uncontrolled burning coal seam fires still constitute major problems for the coal industry by destroying the resource, a serious hazard for the local people by severe environmental pollution, and a tremendous threat to the global environment by the emission of greenhouse gases and aerosols. In particular when the seams are lying shallow the alteration of the immediate surrounding of the coal seam fire feeds back on the dynamics of the fire. Thermal stress induced fracturing produces direct connections of the fire zone with the atmosphere. This influences the supply with oxygen, the venting of the exhaust gases, and the dissipation of heat. The first two processes are expected to enhance the fire propagation whereas the latter effect should slow it down. With our dedicated coal seam fire code ACME ("Amendable Coal-fire Modeling Exercise") we study these coupled effects of fractures in simulations of typical coal seam fire scenarios based on data from Xinjiang, China. Fractures are predefined as 1D/2D objects in a 2D/3D model geometry and are opened depending on the passage of the heat wave produced by the coal seam fire.

TECHNIQUES FOR THE FABRICATION OF GEOMEMBRANE FILLED SEAMS

EPA Science Inventory

Geomembranes employed to overlay the excavation for landfills must be seamed together on-site at the landfill. To ensure the integrity of the containment system of the landfill, these sheets or blankets must be carefully seamed. Present methods in common use are: extrusion fil...

Influence of Joint Configuration on the Strength of Laser Welded Presshardened Steel

NASA Astrophysics Data System (ADS)

Kügler, H.; Mittelstädt, C.; Vollertsen, F.

Presshardened steel is used in nowadays automotive production. Due to its high strength, sheet thicknesses can be reduced which results in decreasing weight of car body components. However, because of microstructure softening and coating agglomerations in the seam, welding is still a challenge. In this paper laser beam welding of 22MnB5 with varying energy input per irradiated area is presented. It is found that increasing energy input per seam length reduces tensile strength. Using a small spot size of 200 μm, tensile strength of 1434 N/mm2 can be reached in bead on plate welds. In lap welds tensile strength is limited because of coating particles agglomerating at the melt pool border line. However, the resulting strength is higher when using several small weld seams than using one seam with the same total seam width. With three weld seams, each 0.5mm in width, tensile strength of 911N/mm2 is reached in lap welding.

Improved Seam-Line Searching Algorithm for UAV Image Mosaic with Optical Flow.

PubMed

Zhang, Weilong; Guo, Bingxuan; Li, Ming; Liao, Xuan; Li, Wenzhuo

2018-04-16

Ghosting and seams are two major challenges in creating unmanned aerial vehicle (UAV) image mosaic. In response to these problems, this paper proposes an improved method for UAV image seam-line searching. First, an image matching algorithm is used to extract and match the features of adjacent images, so that they can be transformed into the same coordinate system. Then, the gray scale difference, the gradient minimum, and the optical flow value of pixels in adjacent image overlapped area in a neighborhood are calculated, which can be applied to creating an energy function for seam-line searching. Based on that, an improved dynamic programming algorithm is proposed to search the optimal seam-lines to complete the UAV image mosaic. This algorithm adopts a more adaptive energy aggregation and traversal strategy, which can find a more ideal splicing path for adjacent UAV images and avoid the ground objects better. The experimental results show that the proposed method can effectively solve the problems of ghosting and seams in the panoramic UAV images.

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

Calculation of dispersion curves and amplitude-depth distributions of Love channel waves in horizontally-layered media. [In seam; various boundary conditions

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

Rader, D.; Dresen, L.; Ruter, H.

We present dispersion curves, and amplitude-depth distributions of the fundamental and first higher mode of Love seam waves for two characteristic seam models. The first model consists of four layers, representing a coal seam underlain by a root clay of variable thickness. The second model consists of five layers, representing coal seams containing a dirt band with variable position and thickness. The simple three-layer model is used for reference. It is shown that at higher frequencies, depending on the thickness of the root clay and the dirt band, the coal layers alone act as a wave guide, whereas at lowmore » frequencies all layers act together as a channel. Depending on the thickness, and position of the dirt band and the root clay, in the dispersion curves of the group velocity, secondary minima grow in addition to the absolute minima. Furthermore, the dispersion curves of the group velocity of the two modes can overlap. In all these cases, wave groups in addition to the Airy phase of the fundamental mode (propagating with minimum group velocity) occur on the seismograms recorded in in-seam seismic surveys, thus impeding their interpretation. Hence, we suggest the estimation of the dispersion characteristics of Love seam waves in coal seams under investigation preceding actual field surveys. All numerical calculations were performed using a fast and stable phase recursion algorithm.« 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,…

INSPECTION TECHNIQUES FOR THE FABRICATION OF GEOMEMBRANE FIELD SEAMS

EPA Science Inventory

Geomembranes employed to overlay the excavation for landfills must be seamed together at the site of the landfill. o ensure the integrity of the containment system of the landfill, these sheets or blankets must be carefully seamed. he methods in present, common use are extrusion ...

The Petrogenesis of the Unit 7/8 and 11/12 Chrome-spinel Seams of the Rum Eastern Layered Intrusion (NW Scotland) Re-evaluated

NASA Astrophysics Data System (ADS)

O'Driscoll, B.; Daly, J. S.; Emeleus, C. H.; Donaldson, C. H.

2007-12-01

Laterally extensive (~2 mm thick) chrome-spinel seams in the Rum Layered Suite, NW Scotland, occur at the junctions of several of the coupled peridotite-troctolite macro-rhythmic units that make up the bulk of the eastern part of the intrusion. A detailed petrographic study of the rocks immediately above and below two of these seams suggests that existing models for seam formation involving early crystallisation and gravitational settling of chrome-spinel crystals from a newly emplaced body of picritic magma may be flawed. Instead, the textural relationships between minerals suggest that olivine crystallisation in the peridotite above each of the seams occurred before that of most of the chrome-spinel. Reaction textures between olivine and chrome-spinel crystals are commonly observed, with plagioclase usually occurring as thin rims between both olivine and chrome-spinel where both are in close proximity. The textural evidence suggests a significant degree of olivine crystal-shape change; it seems that many of the olivine crystals immediately above the main seams may initially have had much more complex (harrisitic) crystal shapes before modification to simpler morphologies in a crystal mush. Plagioclase occurs in the peridotite as large oikocrysts up to several cm in size. Additionally, the chrome-spinel seams occur only in those units that display extensive evidence of syn-magmatic deformation of unconsolidated cumulate in the underlying troctolite, and the seams themselves often exhibit small-scale load structures. A model suggesting in-situ crystallisation of the chrome-spinel seams is proposed, whereby mixing of an evolved interstitial liquid with a primitive picritic melt occurred approximately at the crystal mush-magma interface. The former was released from the unconsolidated troctolite mush as a response to re-mobilization and chaotic slumping, possibly triggered by emplacement of some of the hot picrite into the crystal mush pile. Significant undercooling in the picrite due to emplacement-related cooling had already produced a crystal framework comprising complex skeletal olivine crystal morphologies with very fast growth rates. It is envisaged that the significantly modified olivine textures in the peridotite immediately above both seams can be attributed to upward- moving porosity waves of the same 'mixed' interstitial melt that precipitated the chrome-spinel seams. In addition to formation of the seams at the main unit junctions, 'necklace' or 'chain-like' distributions of chrome-spinel crystals around olivine crystals in the peridotite, as well as the large plagioclase oikocrysts, argue for the presence of a mobile interstitial melt with a protracted cooling history.

Connectivity-based, all-hexahedral mesh generation method and apparatus

DOEpatents

Tautges, T.J.; Mitchell, S.A.; Blacker, T.D.; Murdoch, P.

1998-06-16

The present invention is a computer-based method and apparatus for constructing all-hexahedral finite element meshes for finite element analysis. The present invention begins with a three-dimensional geometry and an all-quadrilateral surface mesh, then constructs hexahedral element connectivity from the outer boundary inward, and then resolves invalid connectivity. The result of the present invention is a complete representation of hex mesh connectivity only; actual mesh node locations are determined later. The basic method of the present invention comprises the step of forming hexahedral elements by making crossings of entities referred to as ``whisker chords.`` This step, combined with a seaming operation in space, is shown to be sufficient for meshing simple block problems. Entities that appear when meshing more complex geometries, namely blind chords, merged sheets, and self-intersecting chords, are described. A method for detecting invalid connectivity in space, based on repeated edges, is also described, along with its application to various cases of invalid connectivity introduced and resolved by the method. 79 figs.

Connectivity-based, all-hexahedral mesh generation method and apparatus

DOEpatents

Tautges, Timothy James; Mitchell, Scott A.; Blacker, Ted D.; Murdoch, Peter

1998-01-01

The present invention is a computer-based method and apparatus for constructing all-hexahedral finite element meshes for finite element analysis. The present invention begins with a three-dimensional geometry and an all-quadrilateral surface mesh, then constructs hexahedral element connectivity from the outer boundary inward, and then resolves invalid connectivity. The result of the present invention is a complete representation of hex mesh connectivity only; actual mesh node locations are determined later. The basic method of the present invention comprises the step of forming hexahedral elements by making crossings of entities referred to as "whisker chords." This step, combined with a seaming operation in space, is shown to be sufficient for meshing simple block problems. Entities that appear when meshing more complex geometries, namely blind chords, merged sheets, and self-intersecting chords, are described. A method for detecting invalid connectivity in space, based on repeated edges, is also described, along with its application to various cases of invalid connectivity introduced and resolved by the method.

Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

PubMed Central

2013-01-01

The nonadiabatic photodynamics of the all-trans-2,4-pentadiene-iminium cation (protonated Schiff base 3, PSB3) and the all-trans-3-methyl-2,4-pentadiene-iminium cation (MePSB3) were investigated in the gas phase and in polar (aqueous) and nonpolar (n-hexane) solutions by means of surface hopping using a multireference configuration-interaction (MRCI) quantum mechanical/molecular mechanics (QM/MM) level. Spectra, lifetimes for radiationless deactivation to the ground state, and structural and electronic parameters are compared. A strong influence of the polar solvent on the location of the crossing seam, in particular in the bond length alternation (BLA) coordinate, is found. Additionally, inclusion of the polar solvent changes the orientation of the intersection cone from sloped in the gas phase to peaked, thus enhancing considerably its efficiency for deactivation of the molecular system to the ground state. These factors cause, especially for MePSB3, a substantial decrease in the lifetime of the excited state despite the steric inhibition by the solvent. PMID:23470211

Environmental risks associated with unconventional gas extraction: an Australian perspective

NASA Astrophysics Data System (ADS)

Mallants, Dirk; Bekele, Elise; Schmidt, Wolfgang; Miotlinski, Konrad; Gerke Gerke, Kirill

2015-04-01

Coal seam gas is naturally occurring methane gas (CH4) formed by the degradation of organic material in coal seam layers over geological times, typically over several millions of years. Unlike conventional gas resources, which occur as discrete accumulations in traps formed by folds and other structures in sedimentary layers, coal seam gas is generally trapped in low permeable rock by adsorption of the gas molecules within the rock formation and cannot migrate to a trap and form a conventional gas deposit. Extraction of coal seam gas requires producers to de pressurise the coal measures by abstracting large amounts of groundwater through pumping. For coal measures that have too low permeabilities for gas extraction to be economical, mechanical and chemical techniques are required to increase permeability and thus gas yield. One such technique is hydraulic fracturing (HF). Hydraulic fracturing increases the rate and total amount of gas extracted from coal seam gas reservoirs. The process of hydraulic fracturing involves injecting large volumes of hydraulic fracturing fluids under high pressure into the coal seam layers to open up (i.e. fracture) the gas-containing coal layers, thus facilitating extraction of methane gas through pumping. After a hydraulic fracturing operation has been completed in a coal seam gas well, the fracturing fluid pressure is lowered and a significant proportion of the injected fluid returns to the surface as "flowback" water via coal seam gas wells. Flowback water is fluid that returns to the surface after hydraulic fracturing has occurred but before the well is put into production; whereas produced water is fluid from the coal measure that is pumped to the surface after the well is in production. This paper summarises available literature data from Australian coal seam gas practices on i) spills from hydraulic fracturing-related fluids used during coal seam gas drilling and hydraulic fracturing operations, ii) leaks to soil and shallow groundwater of flowback water and produced water from surface impoundments, iii) risks from well integrity failure, and iv) increased gas in water bores.

Study on the special vision sensor for detecting position error in robot precise TIG welding of some key part of rocket engine

NASA Astrophysics Data System (ADS)

Zhang, Wenzeng; Chen, Nian; Wang, Bin; Cao, Yipeng

2005-01-01

Rocket engine is a hard-core part of aerospace transportation and thrusting system, whose research and development is very important in national defense, aviation and aerospace. A novel vision sensor is developed, which can be used for error detecting in arc length control and seam tracking in precise pulse TIG welding of the extending part of the rocket engine jet tube. The vision sensor has many advantages, such as imaging with high quality, compactness and multiple functions. The optics design, mechanism design and circuit design of the vision sensor have been described in detail. Utilizing the mirror imaging of Tungsten electrode in the weld pool, a novel method is proposed to detect the arc length and seam tracking error of Tungsten electrode to the center line of joint seam from a single weld image. A calculating model of the method is proposed according to the relation of the Tungsten electrode, weld pool, the mirror of Tungsten electrode in weld pool and joint seam. The new methodologies are given to detect the arc length and seam tracking error. Through analyzing the results of the experiments, a system error modifying method based on a linear function is developed to improve the detecting precise of arc length and seam tracking error. Experimental results show that the final precision of the system reaches 0.1 mm in detecting the arc length and the seam tracking error of Tungsten electrode to the center line of joint seam.

"Knitting Nannas" and "Frackman": A Gender Analysis of Australian Anti-Coal Seam Gas Documentaries (CSG) and Implications for Environmental Adult Education

ERIC Educational Resources Information Center

Larri, Larraine J.; Newlands, Maxine

2017-01-01

"Frackman" ("FM") and "Knitting Nannas" ("KN") are two documentaries about the anti-coal seam gas movement in Australia. "Frackman" features a former construction worker turned eco-activist, Dayne Pratzky (DP), fighting coal seam gas extraction. "Knitting Nannas" follows a group of women…

30 CFR 75.501 - Permissible electric face equipment; coal seams above water table.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 30 Mineral Resources 1 2014-07-01 2014-07-01 false Permissible electric face equipment; coal seams..., DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS-UNDERGROUND COAL MINES Electrical Equipment-General § 75.501 Permissible electric face equipment; coal seams above water table. [Statutory...

30 CFR 75.501 - Permissible electric face equipment; coal seams above water table.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Permissible electric face equipment; coal seams..., DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS-UNDERGROUND COAL MINES Electrical Equipment-General § 75.501 Permissible electric face equipment; coal seams above water table. [Statutory...

30 CFR 75.501 - Permissible electric face equipment; coal seams above water table.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 30 Mineral Resources 1 2012-07-01 2012-07-01 false Permissible electric face equipment; coal seams..., DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS-UNDERGROUND COAL MINES Electrical Equipment-General § 75.501 Permissible electric face equipment; coal seams above water table. [Statutory...

30 CFR 75.501 - Permissible electric face equipment; coal seams above water table.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 30 Mineral Resources 1 2011-07-01 2011-07-01 false Permissible electric face equipment; coal seams..., DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS-UNDERGROUND COAL MINES Electrical Equipment-General § 75.501 Permissible electric face equipment; coal seams above water table. [Statutory...

30 CFR 75.501 - Permissible electric face equipment; coal seams above water table.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 30 Mineral Resources 1 2013-07-01 2013-07-01 false Permissible electric face equipment; coal seams... Equipment-General § 75.501 Permissible electric face equipment; coal seams above water table. [Statutory Provision] On and after March 30, 1974, all electric face equipment, other than equipment referred to in...

Improved Seam-Line Searching Algorithm for UAV Image Mosaic with Optical Flow

PubMed Central

Zhang, Weilong; Guo, Bingxuan; Liao, Xuan; Li, Wenzhuo

2018-01-01

Ghosting and seams are two major challenges in creating unmanned aerial vehicle (UAV) image mosaic. In response to these problems, this paper proposes an improved method for UAV image seam-line searching. First, an image matching algorithm is used to extract and match the features of adjacent images, so that they can be transformed into the same coordinate system. Then, the gray scale difference, the gradient minimum, and the optical flow value of pixels in adjacent image overlapped area in a neighborhood are calculated, which can be applied to creating an energy function for seam-line searching. Based on that, an improved dynamic programming algorithm is proposed to search the optimal seam-lines to complete the UAV image mosaic. This algorithm adopts a more adaptive energy aggregation and traversal strategy, which can find a more ideal splicing path for adjacent UAV images and avoid the ground objects better. The experimental results show that the proposed method can effectively solve the problems of ghosting and seams in the panoramic UAV images. PMID:29659526

Modeling of Three Flat Coal Seams Strata Developing at Open Pit Miming

NASA Astrophysics Data System (ADS)

Gvozdkova, Tatiana; Markov, Sergey; Demirel, Nuray; Anyona, Serony

2017-11-01

The use of low-cost direct dumpling technology, as is well known, has a relatively limited field of application: flat coal seams, and the higher the dip angle of the seam, the more difficult it is to place the necessary volume of overburden rock in the dumping layers. For this, we have to pour four-tier dumps. In this article, four possible options for piling the dump have been studied and prerequisites have been made for further research aimed at improving the efficiency of the use of direct dumpling technology in the development of flat coal seams.

Weld repair method for aluminum lithium seam

NASA Technical Reports Server (NTRS)

McGee, William Floyd (Inventor); Rybicki, Daniel John (Inventor)

1998-01-01

Aluminum-lithium plates are butt-welded by juxtaposing the plates and making a preliminary weld from the rear or root side of the seam. An initial weld is then made from the face side of the seam, which may cause a defect in the root portion. A full-size X-ray is made and overlain over the seam to identify the defects. The defect is removed from the root side, and rewelded. Material is then removed from the face side, and the cavity is rewelded. The procedure repeats, alternating from the root side to the face side, until the weld is sound.

76 FR 30241 - Pipeline Safety: Notice of Public Meetings on Managing Challenges With Pipeline Seam Welds and...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-05-24

... involving seam weld anomalies and gaps in data and recordkeeping are driving a stronger focus on better... measures. These public meetings are designed to provide an open forum for exchanging information on the... determining the nature and extent of the seam weld issue from industry and government data. 2. Presenting...

Study of in-situ formation of Fe-Mn-Si shape memory alloy welding seam by laser welding with filler powder

NASA Astrophysics Data System (ADS)

Ju, Heng; Lin, Chengxin; Liu, Zhijie; Zhang, Jiaqi

2018-08-01

To reduce the residual stresses and improve the mechanical properties of laser weldments, produced with the restrained mixing uniform design method, a Fe-Mn-Si shape memory alloy (SMA) welding seam was formed inside the 304 stainless steel by laser welding with powder filling. The mass fraction, shape memory effect, and phase composition of the welding seam was measured by SEM-EDS (photometric analyser), bending recovery method, and XRD, respectively. An optical microscope was used to observe the microstructure of the Fe-Mn-Si SMA welding seam by solid solution and pre-deformation treatment. Meanwhile, the mechanical properties (residual stress distribution, tensile strength, microhardness and fatigue strength) of the laser welded specimen with an Fe-Mn-Si SMA welding seam (experimental material) and a 304 stainless steel welding seam (contrast material) were measured by a tensile testing machine hole drilling method and full cycle bending fatigue test. The results show that Fe15Mn5Si12Cr6Ni SMA welding seam was formed in situ with shape memory effect and stress-induced γ → ε martensite phase transformation characteristic. The residual stress of the experimental material is lower than that of the contrast material. The former has larger tensile strength, longer elongation and higher microhardness than the latter has. The experimental material and contrast material possess 249 and 136 bending fatigue cycles at the strain of 6%, respectively. The mechanisms by which mechanical properties of the experimental material are strengthened includes (1) release of the residual stress inside the Fe-Mn-Si SMA welding seam due to the stress-induced γ → ε martensite phase transformation and (2) energy absorption and plastic slip restraint due to the deformations in martensite and reverse phase transformation.

The Method of Validity Evaluation of Hard Coal Excavation in Residual Seam Parts

NASA Astrophysics Data System (ADS)

Wodarski, Krzysztof; Bijańska, Jolanta; Gumiński, Adam

2017-12-01

The excavation of residual seam parts should be justified by positive assessment of the purposefulness, technical feasibility and economic effectiveness. The results of the profitability evaluation are crucial in a decision making process. The excavation of residual seam parts, even if it is possible from a technical point of view, should not be implemented if it is economically inefficient or when accompanied by a very high risk of non-recovery of invested capital resources. The article presents the evaluation method of possibilities of excavating hard coal from residual seam parts, and the example of its use in one of collieries in the Upper Silesian Coal Basin. Working in line with the developed method, allows to indicate the variant of residual seam part exploitation, which is feasible to implement from a technical point of view, and which is characterized by the highest economic effectiveness and lowest risk.

Seamless image stitching by homography refinement and structure deformation using optimal seam pair detection

NASA Astrophysics Data System (ADS)

Lee, Daeho; Lee, Seohyung

2017-11-01

We propose an image stitching method that can remove ghost effects and realign the structure misalignments that occur in common image stitching methods. To reduce the artifacts caused by different parallaxes, an optimal seam pair is selected by comparing the cross correlations from multiple seams detected by variable cost weights. Along the optimal seam pair, a histogram of oriented gradients is calculated, and feature points for matching are detected. The homography is refined using the matching points, and the remaining misalignment is eliminated using the propagation of deformation vectors calculated from matching points. In multiband blending, the overlapping regions are determined from a distance between the matching points to remove overlapping artifacts. The experimental results show that the proposed method more robustly eliminates misalignments and overlapping artifacts than the existing method that uses single seam detection and gradient features.

Shielding techniques tackle EMI excesses. V - EMI shielding

NASA Astrophysics Data System (ADS)

Grant, P.

1982-10-01

The utilization of shielding gaskets in EMI design is presented in terms of seam design, gasket design, groove design, and fastener spacing. The main function of seam design is to minimize the coupling efficiency of a seam, and for effective shielding, seam design should include mating surfaces which are as flat as possible, and a flange width at least five times the maximum anticipated separation between mating surfaces. Seam surface contact with a gasket should be firm, continuous, and uniform. Gasket height, closure pressure, and compression set as a function of the applied pressure parameters are determined using compression/deflection curves. Environmental seal requirements are given and the most common materials used are neoprene, silicone, butadiene-acrylonitrile, and natural rubber. Groove design is also discussed, considering gasket heights and cross-sectional areas. Finally, fastener spacing is considered, by examining deflection as a percentage of gasket height.

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.

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

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.

Adult Education and Radical Habitus in an Environmental Campaign: Learning in the Coal Seam Gas Protests in Australia

ERIC Educational Resources Information Center

Ollis, Tracey; Hamel-Green, Michael

2015-01-01

This paper examines the adult learning dimensions of protestors as they participate in a campaign to stop coal seam gas exploration in Gippsland in Central Victoria, Australia. On a global level, the imposition of coal seam gas exploration by governments and mining companies has been the trigger for movements of resistance from environmental…

The Spectral Element Method for Geophysical Flows

NASA Astrophysics Data System (ADS)

Taylor, Mark

1998-11-01

We will describe SEAM, a Spectral Element Atmospheric Model. SEAM solves the 3D primitive equations used in climate modeling and medium range forecasting. SEAM uses a spectral element discretization for the surface of the globe and finite differences in the vertical direction. The model is spectrally accurate, as demonstrated by a variety of test cases. It is well suited for modern distributed-shared memory computers, sustaining over 24 GFLOPS on a 240 processor HP Exemplar. This performance has allowed us to run several interesting simulations in full spherical geometry at high resolution (over 22 million grid points).

Loss of effectiveness of protective clothing after its use in pesticide sprays and its multiple washes.

PubMed

Espanhol-Soares, Melina; Teodoro de Oliveira, Manuela; Machado-Neto, Joaquim Gonçalves

2017-02-01

Protective clothing is used as a barrier against pesticides when working with agricultural sprays. The aim of this study was to evaluate the pesticide penetration, retention, and repellence of the material and seams of a whole-body protective garment used by applicators of pesticides. The efficiency of the material and seams of the whole-body garment were determined for its classification as proposed by ISO 27065 (ISO, 2011). The evaluation method used was the pipette test of ISO 22608. The efficiency of the material and seams of the garment (100% cotton) were tested by contamination with formulations of Roundup Original® SL; Nufos EC® and Supera SC®. The presence of the seams in the protective clothing reduced its efficiency in the control of dermal exposure, except when protecting against the Supera SC® formulation. The number of washes and uses affected the efficiency of the material and seams of the garment. The type of formulation interfered significantly in the penetration of pesticides into the material and seams. Thus, the laboratory efficiency assessment of protective clothing is necessary to determine what types of formulations and use conditions are appropriate for workers.

40 CFR Table 2 to Subpart Kkkk of... - Emission Limits for Existing Affected Sources

Code of Federal Regulations, 2010 CFR

2010-07-01

... coating a. Two-piece beverage cans—all coatingsb. Two-piece food cans—all coatings c. One-piece aerosol.... Three-piece can assembly a. Inside spray 0.29 (2.43). b. Aseptic side seam stripes on food cans 1.94 (16.16). c. Nonaseptic side seam stripes on food cans 0.79 (6.57). d. Side seam stripes on general line...

40 CFR Table 28 to Subpart G of... - Deck Seam Length Factors a (SD) for Internal Floating Roof Tanks

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 9 2011-07-01 2011-07-01 false Deck Seam Length Factors a (SD) for... (SD) for Internal Floating Roof Tanks Deck construction Typical deck seam length factor Continuous... decks only. Units for SD are feet per square feet. b SD=1/W, where W = sheet width (feet). c If no...

40 CFR Table 28 to Subpart G of... - Deck Seam Length Factors a (SD) for Internal Floating Roof Tanks

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 9 2010-07-01 2010-07-01 false Deck Seam Length Factors a (SD) for... (SD) for Internal Floating Roof Tanks Deck construction Typical deck seam length factor Continuous... decks only. Units for SD are feet per square feet. b SD=1/W, where W = sheet width (feet). c If no...

Resistance of Type 5 chemical protective clothing against nanometric airborne particles: Behavior of seams and zipper.

PubMed

Vinches, Ludwig; Hallé, Stéphane

2017-12-01

In the field of dermal protection, the use of chemical protective clothing (CPC) (including coveralls) are considered as the last barrier against airborne engineered nanomaterials (ENM). In the majority of cases, Type 5 CPC, used against solid particles (ISO 13982-1), perform well against ENM. But in a recent study, a penetration level (PL) of up to 8.5% of polydisperse sodium chloride airborne nanoparticles has been measured. Moreover, in all the previous studies, tests were performed on a sample of protective clothing material without seams or zippers. Thus, the potential for permeation through a zipper or seams has not yet been determined, even though these areas would be privileged entry points for airborne ENM. This work was designed to evaluate the PL of airborne ENM through coveralls and specifically the PL through the seams on different parts of the CPC and the zipper. Eight current models of CPC (Type 5) were selected. The samples were taken from places with and without seams and with a zipper. In some cases, a cover strip can be added to the zipper to enhance its sealing. Polydisperse nanoparticles were generated by nebulization of a sodium chloride solution. A penetration cell was developed to expose the sample to airborne nanometric particles. The NaCl particle concentration in number was measured with an ultrafine particle counter and the PL was defined as the downstream concentration divided by the upstream concentration. The results obtained show that the PL increased significantly in the presence of seams and could reach up to 90% depending on the seam's design. Moreover, this study classifies the different types of seams by their resistance against airborne ENM. As for the penetration of airborne NaCl particles through the zipper, the PL was greatly attenuated by the presence of a cover strip, but only for certain models of coveralls. Finally, the values of the pressure drop were directly linked to the type of seam. All of these conclusions provide recommendations to both manufacturers and users.

Influence of Geological Structure on Coal and Gas Outburst Occurrences in Turkish Underground Coal Mines

NASA Astrophysics Data System (ADS)

Esen, Olgun; Özer, Samet Can; Fişne, Abdullah

2015-04-01

Coal and gas outbursts are sudden and violent releases of gas and in company with coal that result from a complex function of geology, stress regime with gas pressure and gas content of the coal seam. The phenomena is referred to as instantaneous outbursts and have occurred in virtually all the major coal producing countries and have been the cause of major disasters in the world mining industry. All structures from faults to joints and cleats may supply gas or lead to it draining away. Most geological structures influence the way in which gas can drain within coal seams. From among all the geological factors two groups can be distinguished: parameters characterising directly the occurrence and geometry of the coal seams; parameters characterising the tectonic disturbances of the coal seams and neighbouring rocks. Also dykes may act as gas barriers. When the production of the coal seam is advanced in mine working areas, these barriers are failed mostly in the weak and mylonitized zones. Geology also plays a very important role in the outburst process. Coal seams of complex geological structure including faults, folds, and fractured rocks are liable to outbursts if coal seams and neighbouring rocks have high gas content level. The purpose of the study is to enlighten the coal industry in Turkey to improving mine safety in underground coal production and decrease of coal and gas outburst events due to increasing depth of mining process. In Turkey; the years between 1969 and 2013, the number of 90 coal and gas outbursts took place in Zonguldak Hard Coal Basin in both Kozlu and Karadon Collieries. In this study the liability to coal and gas outburst of the coal seams are investigated by measuring the strength of coal and the rock pressure. The correlation between these measurements and the event locations shows that the geological structures resulted in 52 events out of 90 events; 19 events close to the fault zones, 25 events thorough the fault zones and 8 events in the zones where sudden changes of inclination and/or thickness of the coal seam.

Petrographic and geochemical contrasts and environmentally significant trace elements in marine-influenced coal seams, Yanzhou mining area, China

USGS Publications Warehouse

Liu, Gaisheng; Yang, P.; Peng, Z.; Chou, C.-L.

2004-01-01

The Yanzhou mining area in west Shandong Province, China contains coals of Permian and Carboniferous age. The 31 and 32 seams of the Permian Shanxi Formation and seams 6, 15-17 of the Carboniferous Taiyuan Formation were analyzed for coal petrology, mineralogy and geochemical parameters. The parameters indicate that the coal is high volatile bituminous in rank. The coal is characterized by high vitrinite and low to medium inertinite and liptinite contents. These properties may be related to evolution of the coal forming environment from more reducing conditions in a marine influenced lower delta plain environment for the early Taiyuan coals to more oxidizing paleoenvironments in an upper delta plain for the upper Shanxi coal seams. The major mineral phases present in the coal are quartz, kaolinite, pyrite and calcite. Sulfur is one of the hazardous elements in coal. The major forms of sulfur in coal are pyritic, organic and sulfate sulfur. Pyritic and organic sulfur generally account for the bulk of the sulfur in coal. Elemental sulfur also occurs in coal, but only in trace to minor amounts. In this paper, the distribution and concentration of sulfur in the Yanzhou mining district are analyzed, and the forms of sulfur are studied. The sulfur content of the Taiyuan coal seams is considerably higher than that of the Shanxi coals. Organic sulfur content is positively correlated to total and pyritic sulfur. The vertical variation of Cu, Zn, Pb, As, Th, U and sulfur contents in coal seam 3 of the Shanxi Formation in the Xinglongzhuang mine show that all these trace elements, with the exception of Th, are enriched in the top and bottom plies of the seam, and that their concentrations are also relatively high in the dirt bands within the seam. The pyritic sulfur is positively correlated with total sulfur, and both are enriched in the top, bottom and parting plies of the seam. The concentrations of the trace elements are closely related to sulfur and ash contents. Most of the trace elements are correlated with the ash content, and may be associated with the mineral matter in the coal. ?? 2004 Elsevier Ltd. All rights reserved.

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 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.

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.

Resource targets for advanced underground coal extraction systems

NASA Technical Reports Server (NTRS)

Hoag, J. H.; Whipple, D. W.; Habib-Agahi, H.; Lavin, M. L.

1982-01-01

Resource targets appropriate for federal sponsorship of research and development of advanced underground coal mining systems are identified. A comprehensive examination of conventional and unconventional coals with particular attention to exceptionally thin and thick seams, steeply dipping beds, and multiple seam geometry was made. The results indicate that the resource of primary importance is flat lying bituminous coal of moderate thickness, under moderate cover, and located within the lower 48 states. Resources of secondary importance are the flat lying multiple seams and thin seams (especially those in Appalachia). Steeply dipping coals, abandoned pillars, and exceptionally thick western coals may be important in some regions of subregions, but the limited tonnage available places them in a position of tertiary importance.

3D Discrete element approach to the problem on abutment pressure in a gently dipping coal seam

NASA Astrophysics Data System (ADS)

Klishin, S. V.; Revuzhenko, A. F.

2017-09-01

Using the discrete element method, the authors have carried out 3D implementation of the problem on strength loss in surrounding rock mass in the vicinity of a production heading and on abutment pressure in a gently dripping coal seam. The calculation of forces at the contacts between particles accounts for friction, rolling resistance and viscosity. Between discrete particles modeling coal seam, surrounding rock mass and broken rocks, an elastic connecting element is introduced to allow simulating coherent materials. The paper presents the kinematic patterns of rock mass deformation, stresses in particles and the graph of the abutment pressure behavior in the coal seam.

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.

Replacement of seam welded hot reheat pipe using narrow groove GTA machine welding

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

Richardson, R.R.; Yanes, J.; Bryant, R.

1995-12-31

Southern California Edison, recognizing a potential safety concern, scrutinized its existing seam welded hot reheat pipe manufactured by the same supplier as that which failed. Alternatives were narrowed to two in dealing with the installed seam welded pipe. The overriding consideration, however, was one of safety. With this in mind, the utility company evaluated replacement of the seam welded hot reheat pipe with seamless pipe or increasing the frequency of its inspection program. Although increased inspection was much costly, pipe replacement was chosen due to potential safety concerns with seam welded pipe even with more frequent inspection. The utility companymore » then proceeded to determine the most effective method to complete this work. Analysis showed machine-made (automatic) gas tungsten arc welds (GTAW) as the method of choice due to cleanliness and superior mechanical properties. In conjunction with this method, the narrow groove (3{degree} bevel) weld joint as opposed to the traditional groove (37 1/2{degree} bevel) was shown to provide significant technical advantages.« less

Spatial Variation of Selenium in Appalachian Coal Seams

NASA Astrophysics Data System (ADS)

Le, L.; Tyner, J. S.; Perfect, E.; Yoder, D. C.

2013-12-01

The potential environmental impacts from coal extraction have led to many investigations of the geochemistry of coal. Previous studies have shown that selenium (Se) is an environmental contaminant due to its mutagenic effects on sensitive macro-organisms as a result of bioaccumulation in affected waters. Some regulatory authorities have responded by requiring the sampling of coal seams and adjacent rock for Se prior to authorizing a given coal mining permit. In at least one case, a single continuous rock core was sampled for Se to determine the threshold of Se across a 2.2 square kilometer proposed surface coal mine. To examine the adequacy of such an approach, we investigated the spatial variability and correlation of a West Virginia Geological and Economic Survey (WVGES) dataset of Se concentrations from coal seams collected within Appalachia (1088 samples). We conducted semi-variogram and Kriging cross-validation analyses on six coal seams from the dataset. Our findings suggest no significant spatial correlation of Se within a given coal seam.

Interanal seam loss in Asian turtles of the Cuora flavomarginata complex (Testudines, Geoemydidae)

USGS Publications Warehouse

Ernst, Carl H.; Lovich, Jeffrey E.

2015-01-01

The taxonomy of Asian box turtles of the genus Cuora is complicated by the description of numerous valid and invalid taxa over the last several decades. However, some characteristics used to differentiate species are questionable. Members of the C. flavomarginata complex are defined by some, but not all, taxonomists as having reduced interanal seam lengths relative to other species. We examined the ratio of interanal scute seam length divided by midline anal scute length in C. flavomarginata and C. evelynae. Hatchlings show a seam that divides 100% of the anal scute along the midline. As individuals increase in carapace length, there is a tendency for the percentage to decrease, especially in females, although there is considerable overlap. We suggest that the decrease in interanal seam length is due to abrasion of the plastron on the substrate as turtles grow larger and older. Differences in habitat substrates across the range of the species may contribute to the wide variation we observed.

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…

Process modeling and parameter optimization using radial basis function neural network and genetic algorithm for laser welding of dissimilar materials

NASA Astrophysics Data System (ADS)

Ai, Yuewei; Shao, Xinyu; Jiang, Ping; Li, Peigen; Liu, Yang; Yue, Chen

2015-11-01

The welded joints of dissimilar materials have been widely used in automotive, ship and space industries. The joint quality is often evaluated by weld seam geometry, microstructures and mechanical properties. To obtain the desired weld seam geometry and improve the quality of welded joints, this paper proposes a process modeling and parameter optimization method to obtain the weld seam with minimum width and desired depth of penetration for laser butt welding of dissimilar materials. During the process, Taguchi experiments are conducted on the laser welding of the low carbon steel (Q235) and stainless steel (SUS301L-HT). The experimental results are used to develop the radial basis function neural network model, and the process parameters are optimized by genetic algorithm. The proposed method is validated by a confirmation experiment. Simultaneously, the microstructures and mechanical properties of the weld seam generated from optimal process parameters are further studied by optical microscopy and tensile strength test. Compared with the unoptimized weld seam, the welding defects are eliminated in the optimized weld seam and the mechanical properties are improved. The results show that the proposed method is effective and reliable for improving the quality of welded joints in practical production.

Correlation analysis of the variation of weld seam and tensile strength in laser welding of galvanized steel

NASA Astrophysics Data System (ADS)

Sinha, Amit Kumar; Kim, Duck Young; Ceglarek, Darek

2013-10-01

Many advantages of laser welding technology such as high speed and non-contact welding make the use of the technology more attractive in the automotive industry. Many studies have been conducted to search the optimal welding condition experimentally that ensure the joining quality of laser welding that relies both on welding system configuration and welding parameter specification. Both non-destructive and destructive techniques, for example, ultrasonic inspection and tensile test are widely used in practice for estimating the joining quality. Non-destructive techniques are attractive as a rapid quality testing method despite relatively low accuracy. In this paper, we examine the relationship between the variation of weld seam and tensile shear strength in the laser welding of galvanized steel in a lap joint configuration in order to investigate the potential of the variation of weld seam as a joining quality estimator. From the experimental analysis, we identify a trend in between maximum tensile shear strength and the variation of weld seam that clearly supports the fact that laser welded parts having larger variation in the weld seam usually have lower tensile strength. The discovered relationship leads us to conclude that the variation of weld seam can be used as an indirect non-destructive testing method for estimating the tensile strength of the welded parts.

The migration law of overlay rock and coal in deeply inclined coal seam with fully mechanized top coal caving.

PubMed

Liu, Jian; Chen, Shan-Le; Wang, Hua-Jun; Li, Yu-Cheng; Geng, Xiaowei

2015-07-01

In a mine area, some environment geotechnics problems always occure, induced by mined-out region such as the subsidence and cracks at ground level, deformation and destruction of buildings, landslides destruction of water resources and the ecological environment. In order to research the migration of surrounding rock and coal in steeply inclined super high seams which used fully mechanized top coal caving, a working face of a certain mine was made as an example, analyzed the migration law of the overlay rock and coal under different caving ratio of fully mechanized top coal caving with numerical simulation analysis. The results suggest that the laws of overlay rock deformation caused by deeply inclined coal seam were different from horizontal coal seam. On the inclined direction, with an increase of dip angle and caving ratio, the vertical displacement of overlay rock and coal became greater, the asymmetric phenomenon of vertical displacement became obvious. On the trend direction, active region and transition region in goaf became smaller along with the increase of mining and caving ratio. On the contrary, the stable region area became greater. Therefore, there was an essential difference between the mechanism of surface movement deformation with deeply inclined coal seam and that with horizontal coal seam.

Line Segmentation in Handwritten Assamese and Meetei Mayek Script Using Seam Carving Based Algorithm

NASA Astrophysics Data System (ADS)

Kumar, Chandan Jyoti; Kalita, Sanjib Kr.

Line segmentation is a key stage in an Optical Character Recognition system. This paper primarily concerns the problem of text line extraction on color and grayscale manuscript pages of two major North-east Indian regional Scripts, Assamese and Meetei Mayek. Line segmentation of handwritten text in Assamese and Meetei Mayek scripts is an uphill task primarily because of the structural features of both the scripts and varied writing styles. Line segmentation of a document image is been achieved by using the Seam carving technique, in this paper. Researchers from various regions used this approach for content aware resizing of an image. However currently many researchers are implementing Seam Carving for line segmentation phase of OCR. Although it is a language independent technique, mostly experiments are done over Arabic, Greek, German and Chinese scripts. Two types of seams are generated, medial seams approximate the orientation of each text line, and separating seams separated one line of text from another. Experiments are performed extensively over various types of documents and detailed analysis of the evaluations reflects that the algorithm performs well for even documents with multiple scripts. In this paper, we present a comparative study of accuracy of this method over different types of data.

Yield grade and carcass weight effects on the cutability of lamb carcasses fabricated into innovative style subprimals.

PubMed

Garrett, R P; Savell, J W; Cross, H R; Johnson, H K

1992-06-01

Lamb carcass (n = 100) were selected from USDA yield grades (YG) 2, 3, and 4 and carcass weight (CW) groups 20.4 to 24.9, 25.0 to 29.5, and 29.6 to 34.0 kg. Lamb carcass were fabricated into semiboneless and boneless subprimals and trimmed to three s.c. fat trim levels: .64, .25, and .00 cm of fat remaining. Innovative subprimals were fabricated and yields were calculated for the subprimals and dissectible components (lean, bone, connective tissue, external fat, and seam fat) from each of the various subprimals. Carcass weight as a main effect in a two-way analysis of variance did not account for a significant amount of the variation in yield among trimmed subprimals or the percentage of the dissectible components, but USDA YG was a significant main effect in determining variation in yield for many of the subprimals or dissectible components. Muscle seaming of shoulders and legs and removal of excessive tails on the loin and rack resulted in a majority of the seam fat being removed from these cuts. Dissection data clearly showed that seam fat is a major component of rack and shoulder cuts and with increasing fatness or higher numerical yield grade there are clearly increased amounts of this depot. Increased trimming of external fat magnifies and draws more attention to the amount of seam fat remaining. Production of heavy, lean lambs would be more useful in an innovative type of program because of the larger-sized muscles. Heavy, fat lambs would not be as useful because of their decreased yields and excess seam fat located in cuts that cannot be muscled-seamed because of the loss of retail cut integrity. Seam fat was highly correlated to percentage of kidney and pelvic fat and to external fat thickness and with USDA yield grade but was not strongly correlated to carcass weight.

Underground mineral extraction

NASA Technical Reports Server (NTRS)

Miller, C. G.; Stephens, J. B.

1980-01-01

A method was developed for extracting underground minerals such as coal, which avoids the need for sending personnel underground and which enables the mining of steeply pitched seams of the mineral. The method includes the use of a narrow vehicle which moves underground along the mineral seam and which is connected by pipes or hoses to water pumps at the surface of the Earth. The vehicle hydraulically drills pilot holes during its entrances into the seam, and then directs sideward jets at the seam during its withdrawal from each pilot hole to comminute the mineral surrounding the pilot hole and combine it with water into a slurry, so that the slurried mineral can flow to a location where a pump raises the slurry to the surface.

Non-destructive testing principles and accurate evaluation of the hydraulic measure impact range using the DC method

NASA Astrophysics Data System (ADS)

Qiu, Liming; Shen, Rongxi; Song, Dazhao; Wang, Enyuan; Liu, Zhentang; Niu, Yue; Jia, Haishan; Xia, Shankui; Zheng, Xiangxin

2017-12-01

An accurate and non-destructive evaluation method for the hydraulic measure impact range in coal seams is urgently needed. Aiming at the application demands, a theoretical study and field test are presented using the direct current (DC) method to evaluate the impact range of coal seam hydraulic measures. We firstly analyzed the law of the apparent resistivity response of an abnormal conductive zone in a coal seam, and then investigated the principle of non-destructive testing of the coal seam hydraulic measure impact range using the DC method, and used an accurate evaluation method based on the apparent resistivity cloud chart. Finally, taking hydraulic fracturing and hydraulic flushing as examples, field experiments were carried out in coal mines to evaluate the impact ranges. The results showed that: (1) in the process of hydraulic fracturing, coal conductivity was enhanced by high-pressure water in the coal seam, and after hydraulic fracturing, the boundary of the apparent resistivity decrease area was the boundary impact range. (2) In the process of hydraulic flushing, coal conductivity was reduced by holes and cracks in the coal seam, and after hydraulic flushing, the boundary of the apparent resistivity increase area was the boundary impact range. (3) After the implementation of the hydraulic measures, there may be some blind zones in the coal seam; in hydraulic fracturing blind zones, the apparent resistivity increased or stayed constant, while in hydraulic flushing blind zones, the apparent resistivity decreased or stayed constant. The DC method realized a comprehensive and non-destructive evaluation of the impact range of the hydraulic measures, and greatly reduced the time and cost of evaluation.

A Comparison between Model Base Hardconstrain, Bandlimited, and Sparse-Spike Seismic Inversion: New Insights for CBM Reservoir Modelling on Muara Enim Formation, South Sumatra

NASA Astrophysics Data System (ADS)

Mohamad Noor, Faris; Adipta, Agra

2018-03-01

Coal Bed Methane (CBM) as a newly developed resource in Indonesia is one of the alternatives to relieve Indonesia’s dependencies on conventional energies. Coal resource of Muara Enim Formation is known as one of the prolific reservoirs in South Sumatra Basin. Seismic inversion and well analysis are done to determine the coal seam characteristics of Muara Enim Formation. This research uses three inversion methods, which are: model base hard- constrain, bandlimited, and sparse-spike inversion. Each type of seismic inversion has its own advantages to display the coal seam and its characteristic. Interpretation result from the analysis data shows that the Muara Enim coal seam has 20 (API) gamma ray value, 1 (gr/cc) – 1.4 (gr/cc) from density log, and low AI cutoff value range between 5000-6400 (m/s)*(g/cc). The distribution of coal seam is laterally thinning northwest to southeast. Coal seam is seen biasedly on model base hard constraint inversion and discontinued on band-limited inversion which isn’t similar to the geological model. The appropriate AI inversion is sparse spike inversion which has 0.884757 value from cross plot inversion as the best correlation value among the chosen inversion methods. Sparse Spike inversion its self-has high amplitude as a proper tool to identify coal seam continuity which commonly appears as a thin layer. Cross-sectional sparse spike inversion shows that there are possible new boreholes in CDP 3662-3722, CDP 3586-3622, and CDP 4004-4148 which is seen in seismic data as a thick coal seam.

Airborne nanoparticle concentrations in the manufacturing of polytetrafluoroethylene (PTFE) apparel.

PubMed

Vosburgh, Donna J H; Boysen, Dane A; Oleson, Jacob J; Peters, Thomas M

2011-03-01

One form of waterproof, breathable apparel is manufactured from polytetrafluoroethylene (PTFE) membrane laminated fabric using a specific process to seal seams that have been sewn with traditional techniques. The sealing process involves applying waterproof tape to the seam by feeding the seam through two rollers while applying hot air (600 °C). This study addressed the potential for exposure to particulate matter from this sealing process by characterizing airborne particles in a facility that produces more than 1000 lightweight PTFE rain jackets per day. Aerosol concentrations throughout the facility were mapped, breathing zone concentrations were measured, and hoods used to ventilate the seam sealing operation were evaluated. The geometric mean (GM) particle number concentrations were substantially greater in the sewing and sealing areas (67,000 and 188,000 particles cm⁻³)) compared with that measured in the office area (12,100 particles cm⁻³). Respirable mass concentrations were negligible throughout the facility (GM = 0.002 mg m⁻³) in the sewing and sealing areas). The particles exiting the final discharge of the facility's ventilation system were dominated by nanoparticles (number median diameter = 25 nm; geometric standard deviation of 1.39). The breathing zone particle number concentrations of the workers who sealed the sewn seams were highly variable and significantly greater when sealing seams than when conducting other tasks (p < 0.0001). The sealing workers' breathing zone concentrations ranged from 147,000 particles cm⁻³ to 798,000 particles cm⁻³, and their seam responsibility significantly influenced their breathing zone concentrations (p = 0.03). The finding that particle number concentrations were approximately equal outside the hood and inside the local exhaust duct indicated poor effectiveness of the canopy hoods used to ventilate sealing operations.

Airborne Nanoparticle Concentrations in the Manufacturing of Polytetrafluoroethylene (PTFE) Apparel

PubMed Central

Vosburgh, Donna J.H.; Boysen, Dane A.; Oleson, Jacob J.; Peters, Thomas M.

2016-01-01

One form of waterproof, breathable apparel is manufactured from polytetrafluoroethylene (PTFE) membrane laminated fabric, using a specific process to seal seams that have been sewn with traditional techniques. The sealing process involves applying waterproof tape to the seam by feeding the seam through two rollers while applying hot air (600°C). This study addressed the potential for exposure to particulate matter from this sealing process, by characterizing airborne particles in a facility that produces over 1,000 lightweight PTFE rain jackets per day. Aerosol concentrations throughout the facility were mapped, breathing zone concentrations were measured, and hoods used to ventilate the seam sealing operation were evaluated. The geometric mean (GM) particle number concentrations were substantially greater in the sewing and sealing areas (67,000 and 188,000 particles cm−3) compared to that measured in the office area (12,100 particles cm−3). Respirable mass concentrations were negligible throughout the facility (GM=0.002 mg m−3 in the sewing and sealing areas). The particles exiting the final discharge of the facility's ventilation system were dominated by nanoparticles (number median diameter = 25 nm; geometric standard deviation of 1.39). The breathing zone particle number concentrations of the workers who sealed the sewn seams were highly variable and significantly greater when sealing seams than when conducting other tasks (p<0.0001). The sealing workers’ breathing zone concentrations ranged from 147,000 particles cm−3 to 798,000 particles cm−3, and their seam responsibility significantly influenced their breathing zone concentrations (p=0.03). The finding that particle number concentrations were approximately equal outside the hood and inside the local exhaust duct indicated poor effectiveness of the canopy hoods used to ventilate sealing operations. PMID:21347955

Mercury emission from coal seam fire at Wuda, Inner Mongolia, China

NASA Astrophysics Data System (ADS)

Liang, Yanci; Liang, Handong; Zhu, Shuquan

2014-02-01

The underground coal seam fire in the Wuda, Inner Mongolia of china is one of the most serious coal fires in the world with a history over 50 years and endangers the neighboring downwind urban area. To investigate the potential mercury emission and migration from the coal seam fire, in situ real-time measurement of total gaseous mercury (TGM) concentration using Lumex RA-915 + mercury analyzer were implemented on the fire zone and the urban area. The results show an average TGM concentration of 464 ng m-3 in the fumes released from surface vents and cracks on the fire zone, which leads to an elevated TGM concentration of 257 ng m-3 (211-375 ng m-3) in the near-surface air at the fire zone and 89 ng m-3 (23-211 ng m-3) at the peripheral area. The average TGM concentration in the adjoining downwind urban area of Wuda is 33 ng m-3. This result suggests that the coal seam fire may not only contribute to the global mercury inventory but also be a novel source for mercury pollution in the urban areas. The scenario of urban areas being adjacent to coal seam fires is not limited to Wuda but relatively common in northern China and elsewhere. Whether there are other cities under influence of coal seam fires merits further investigation.

Subjacent support: A right afforded to surface estates alone?

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

Shuman, R.L.

1995-11-01

The right of subjacent support that is enjoyed by surface estates is also enjoyed by subsurface horizontal estates, unless waived either expressly or by necessary implication. Whether the West Virginia Surface Coal Mining and Reclamation Act protects subsurfaces interests or not, the subjacent support rights of overlying coal seams is determined by the way of the following analysis. First, was the superincumbent coal seam severed first in time? If so, the right of subjacent support is intact and unwaived. Second, if the overlying seam was not severed first in time, did the earlier severance of the underlying seam waive themore » right to subjacent support for all overlying strata. If not, the right to subjacent support is maintained. If so, was the waiver specific and did it encompass matters within the contemplation of the parties at the time of its execution? In addition, can a substantial policy arguement be waged against the waiver? The analysis is one of {open_quotes}first in time.{close_quotes} As the search for new energy sources quickens and technology improves to the point where coal seams that were once uneconomical to mine become recoverable from a cost-benefit approach, the conflicts arising between the owners of overlying and underlying coal seams will become more frequent and more pertinent to the energy requirements of West Virginia and the nation.« less

Palatal Seam Disintegration: To Die or Not to Die? That Is No Longer the Question

PubMed Central

Nawshad, Ali

2008-01-01

Formation of the medial epithelial seam (MES) by palatal shelf fusion is a crucial step of palate development. Complete disintegration of the MES is the final essential phase of palatal confluency with surrounding mesenchymal cells. In general, the mechanisms of palatal seam disintegration are not overwhelmingly complex, but given the large number of interacting constituents; their complicated circuitry involving feedforward, feedback, and crosstalk; and the fact that the kinetics of interaction matter, this otherwise simple mechanism can be quite difficult to interpret. As a result of this complexity, apparently simple but highly important questions remain unanswered. One such question pertains to the fate of the palatal seam. Such questions may be answered by detailed and extensive quantitative experimentation of basic biological studies (cellular, structural) and the newest molecular biological determinants (genetic/dye cell lineage, gene activity, kinase/enzyme activity), as well as animal model (knockouts, transgenic) approaches. System biology and cellular kinetics play a crucial role in cellular MES function; omissions of such critical contributors may lead to inaccurate understanding of the fate of MES. Excellent progress has been made relevant to elucidation of the mechanism(s) of palatal seam disintegration. Current understanding of palatal seam disintegration suggests epithelial–mesenchymal transition and/or programmed cell death as two most common mechanisms of MES disintegration. In this review, I discuss those two mechanisms and the differences between them. PMID:18629865

Lining seam elimination algorithm and surface crack detection in concrete tunnel lining

NASA Astrophysics Data System (ADS)

Qu, Zhong; Bai, Ling; An, Shi-Quan; Ju, Fang-Rong; Liu, Ling

2016-11-01

Due to the particularity of the surface of concrete tunnel lining and the diversity of detection environments such as uneven illumination, smudges, localized rock falls, water leakage, and the inherent seams of the lining structure, existing crack detection algorithms cannot detect real cracks accurately. This paper proposed an algorithm that combines lining seam elimination with the improved percolation detection algorithm based on grid cell analysis for surface crack detection in concrete tunnel lining. First, check the characteristics of pixels within the overlapping grid to remove the background noise and generate the percolation seed map (PSM). Second, cracks are detected based on the PSM by the accelerated percolation algorithm so that the fracture unit areas can be scanned and connected. Finally, the real surface cracks in concrete tunnel lining can be obtained by removing the lining seam and performing percolation denoising. Experimental results show that the proposed algorithm can accurately, quickly, and effectively detect the real surface cracks. Furthermore, it can fill the gap in the existing concrete tunnel lining surface crack detection by removing the lining seam.

Thin seam miner/trench mining concepts for Illinois Basin surface coal mines

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

Caudle, R.D.; Lall, V.

1985-07-01

A hybrid surface/underground mining concept, trench-auger mining is an attempt to increase the depth to which coal seams can be surface mined economically by reducing the amount of overburden which must be removed and reclaimed. In this concept the coal seam is first exposed by digging a series of parallel trenches 400 to 1200 ft apart with conventional surface mining equipment. After surface mining the coal from the bottom of the trench, the coal under the surface between the trenches would be extracted with extended-depth augers, operating from the bottoms of the trenches. The RSV Mining Equipment Co. of Hollandmore » has developed a Thin Seam Miner (TSM). The TSM is essentially a remotely controlled, continuous underground mining machine. The hydraulically driven drum cutter head and coal handling auger flights can be operated from a distance outside the underground mine workings. The purpose of this study is to develop and evaluate Thin Seam Miner/Trench Mining (TSM/TM) concepts for use under conditions existing in the Illinois Coal Basin.« less

A new protocol to accurately determine microtubule lattice seam location

DOE PAGES

Zhang, Rui; Nogales, Eva

2015-09-28

Microtubules (MTs) are cylindrical polymers of αβ-tubulin that display pseudo-helical symmetry due to the presence of a lattice seam of heterologous lateral contacts. The structural similarity between α- and β-tubulin makes it difficult to computationally distinguish them in the noisy cryo-EM images, unless a marker protein for the tubulin dimer, such as kinesin motor domain, is present. We have developed a new data processing protocol that can accurately determine αβ-tubulin register and seam location for MT segments. Our strategy can handle difficult situations, where the marker protein is relatively small or the decoration of marker protein is sparse. Using thismore » new seam-search protocol, combined with movie processing for data from a direct electron detection camera, we were able to determine the cryo-EM structures of MT at 3.5. Å resolution in different functional states. The successful distinction of α- and β-tubulin allowed us to visualize the nucleotide state at the E-site and the configuration of lateral contacts at the seam.« less

Chamber free fusion welding root side purging method and apparatus

NASA Technical Reports Server (NTRS)

Mcgee, William F. (Inventor); Rybicki, Daniel J. (Inventor)

1993-01-01

A method and apparati are presented for non-chamber root side purging in fusion welding of oxygen reactive metals which require that the molten weld zone and local solid areas of the weld seam remaining at high temperatures be shielded from normal atmosphere to prevent degradation of the welded area. The apparati provide an inert atmosphere to the root side of a weld joint through a porous medium whereby the jet-like thrust of the plasma arc actually draws the continuously supplied inert atmosphere into the path of the molten or high temperature solid weld zone. The porous medium is configured so it can be placed at the borders of the weld seam and substantially parallel to the seam without restricting the view of the root side of the seam. The inert gas is dispersed evenly through the porous media and across the weld seam, at the point of arc penetration and in front of and behind the arc. The apparati can be constructed so as to limit the amount of inert gas flow and can be mobile and travel synchronously with the welding arc.

Leak test fixture and method for using same

DOEpatents

Hawk, Lawrence S.

1976-01-01

A method and apparatus are provided which are especially useful for leak testing seams such as an end closure or joint in an article. The test does not require an enclosed pressurized volume within the article or joint section to be leak checked. A flexible impervious membrane is disposed over an area of the seamed surfaces to be leak checked and sealed around the outer edges. A preselected vacuum is applied through an opening in the membrane to evacuate the area between the membrane and the surface being leak checked to essentially collapse the membrane to conform to the article surface or joined adjacent surfaces. A pressure differential is concentrated at the seam bounded by the membrane and only the seam experiences a pressure differential as air or helium molecules are drawn into the vacuum system through a leak in the seam. A helium detector may be placed in a vacuum exhaust line from the membrane to detect the helium. Alternatively, the vacuum system may be isolated at a preselected pressure and leaks may be detected by a subsequent pressure increase in the vacuum system.

Chamber free fusion welding root side purging method and apparatus

NASA Technical Reports Server (NTRS)

Dailey, J. R. (Inventor); Mcgee, William F. (Inventor); Rybicki, Daniel J. (Inventor)

1995-01-01

A method and apparati are presented for non-chamber root side purging in fusion welding of oxygen reactive metals which require that the molten weld zone and local solid areas of the weld seam remaining at high temperatures be shielded from normal atmosphere to prevent degradation of the welded area. The apparati provide an inert atmosphere to the root side of a weld joint through a porous medium whereby the jet-like thrust of the plasma arc actually draws the continuously supplied inert atmosphere into the path of the molten or high temperature solid weld zone. The porous medium is configured so it can be placed at the borders of the weld seam and substantially parallel to the seam without restricting the view of the root side of the seam. The inert gas is dispersed evenly through the porous media and across the weld seam, at the point of arc penetration and in front of and behind the arc. The apparati can be constructed so as to limit the amount of inert gas flow and can be mobile and travel synchronously with the welding arc.

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.

Heatshield for Extreme Entry Environment Technology: Results from Acreage and Integrated Seams Arcjet Testing

NASA Technical Reports Server (NTRS)

Venkatapathy, Ethiraj

2016-01-01

This invited talk will give a brief overview of the integrated heat-shield system design that requires seams and the extreme environment conditions that HEEET should be demonstrated to be capable of thermal performance without fail. We have tested HEEET across many different facilities and at conditions that are extreme. The presentation will highlight the performance of both the acreage as well as integrated seam at these conditions. The Invite talks are 10 min and hence this presentation will be short.

A moving baseline for evaluation of advanced coal extraction systems

NASA Technical Reports Server (NTRS)

Bickerton, C. R.; Westerfield, M. D.

1981-01-01

Results from the initial effort to establish baseline economic performance comparators for a program whose intent is to define, develop, and demonstrate advanced systems suitable for coal resource extraction beyond the year 2000 are reported. Systems used were selected from contemporary coal mining technology and from conservation conjectures of year 2000 technology. The analysis was also based on a seam thickness of 6 ft. Therefore, the results are specific to the study systems and the selected seam extended to other seam thicknesses.

Assessing the effect of mine subsidence on dwarf shrub ericoid heath communities within a site of national importance

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

Humphries, R.N.; Wessemann, H.; Benyon, P.R.

1998-12-31

Planning consent was applied for in 1997 to extract coal from the Stanley Main seam beneath Skipwith Common, North Yorkshire in the United Kingdom. The 293ha Common is of national importance for its dwarf shrub ericoid heath communities, and has statutory protection under UK law as a Site of Special Scientific Interest (SSSI). Current planning guidance requires the effects of the mining proposals to be rigorously examined. The distribution of the heath vegetation is largely determined by the surface topography and sub-surface clay features, these determine relative site subsidence on drainage, and hence soil wetness and heath vegetation. Up tomore » date topographical, soil and vegetation surveys were undertaken. This data was used in conjunction with the mining company`s subsidence predictions to model the effects of the mining of the previous and deeper Barnsley seam, as well as the proposed extraction of the Stanley Main seam. Overall, the model predicted there would be no adverse effect of subsidence from the mining of the Barnsley seam or cumulative effects following the extraction of the Stanley Main seam on the site features which determine relative wetness and heath distribution. The prediction for the Barnsley seam was tested using past and current vegetation and soil wetness records. On a broad scale, there was no field evidence that the previous mining has resulted in a reduction in the extent of ericiod heath communities within the SSSI. On a local scale, there was some evidence for a very small effect at the one location where a potential effect was predicted. As the principal physical changes to the SSSI are induced by the previous mining of the Barnsley seam, no further effects were predicted for extracting the Stanley Main seam. The modelling approach has proved to be valuable, both technically and as a means of explaining the potential effects of mining on a nationally important nature conservation site to various interested parties, including the regulatory bodies.« less

Underground Coal Gasification Research Program near Hanna, Carbon County, Wyoming: Environmental impact assessment

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

Not Available

In the fall of 1972, the Laramie Energy Research Center initiated an in situ coal gasification experiment in Hanna, Wyoming. The objective was to test the feasibility of underground gasification in a deep, thick seam of western subbituminous coal and, if feasible, to maximize gas heating value while sustaining stable gas production rates and achieving a high coal utilization efficiency. The coal seam was ignited on March 28, 1973, in a 30-foot seam 400 feet deep. The ''burn'' was maintained for a year, until March 22, 1974, when air injection was stopped. The combustion zone was extinguished by the naturalmore » influx of seam water in approximately three months. This report discusses the environmental inpacts of this program on the area and provides details of the program. 13 refs., 7 figs., 11 tabs.« less

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

Davis, B.E.; Krajewski, S.A.; Ahner, P.F.

The site qualification program for the North Knobs UCG site near Rawlins, Wyoming has been completed. This site will be the location for the field tests of Underground Coal Gasification of Steeply Dipping Beds undertaken by Gulf Research and Development Company for DOE in a cost shared contract. Site characterization included a comprehensive geotechnical analysis along with vegetation, historical, and archeological studies. The G coal seam chosen for these tests is a subbituminous B coal with a true seam thickness of 22 feet and has thin coal benches above and below the main seam. The water table is at 90more » feet below the surface. Hydrologic studies have defined the seam as an aquiclude (non-aquifer). The site is deemed restorable to regulatory requirements. Evaluation of this site indicates total acceptability for the three-test program planned by GR and DC.« less

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

Davis, B.E.; Krajewski, S.A.; Ahner, P.F.

The site qualification program for the North Knobs UCG site near Rawlins, Wyoming has been completed. This site will be the location for the field tests of Underground Coal Gasification of Steeply Dipping Beds undertaken by Gulf Research and Development Company for DOE in a cost shared contract. Site characterization included a comprehensive geotechnical analysis along with vegetation, historical, and archeological studies. The G coal seam chosen for these tests is a subbituminous B coal with a true seam thickness of 22 feet and has thin coal benches above and below the main seam. The water table is at 90more » feet below the surface. Hydrologic studies have defined the seam as an aquiclude (nonaquifer). The site is deemed restorable to regulatory requirements. Evaluation of this site indicates total acceptability for the three-test program planned by GR and DC.« less

Reptilia: Testudines: Emydidae Graptemys gibbonsi - Pascagoula Map Turtle

USGS Publications Warehouse

Lovich, Jeffrey E.; Ennen, Joshua R.

2014-01-01

The Pascagoula Map Turtle, Graptemys gibbonsi, is a large riverine species that exhibits pronounced sexual dimorphism, where females attain a maximum carapace length (CL) of 295 mm and males a maximum of 141 mm (Lovich et al. 2009). Mean adult female CL (248 mm) can be well over twice the mean CL of adult males (104 mm; Gibbons and Lovich 1990, Lovich et al. 2009). In addition, females have conspicuously enlarged heads (37.9 mm, SD = 14.0 mm) with broad alveolar surfaces (12.1 mm, SD = 4.9) compared to males (head width – 16.4 mm, SD = 1.1 mm; alveolar width – 4.3 mm, SD = 0.40 mm; Lindeman, unpublished data). Males have longer tails with the vent posterior to the edge of the carapace. Both sexes have relatively flat plastrons. Similar to other species within the pulchra clade, Graptemys gibbonsi possess a high-domed shell with a median keel. The median carapace keel is composed of prominent spines on the posterior portions of the second and third vertebrals. A broken black stripe, most pronounced anteriorly, marks the median keel of the vertebrals, and pleural scutes 1– 3 have a network of intersecting yellow lines or circular yellow markings on the distal parts. The plastron is pale yellow with dark pigment on some seams. Ground color of the head and limbs is brown to olive with light yellow or yellowish-green stripes and blotches. The yellow pigment on the upper marginal scutes is wide in comparison to other members of the pulchra clade.Hatchling pigmentation patterns resemble those of adults, but with more conspicuous patterns on the pleural scutes. Similarly, the plastron of hatchlings commonly has more dark pigmentation along the seams than adults. The shell is highly serrated along the edge of the carapace and the vertebral keel is more pronounced than in adults.

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.

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

Investigation on localized corrosion of 304 stainless steel joints brazed using Sn-plated Ag alloy filler in NaCl aqueous solution

NASA Astrophysics Data System (ADS)

Wang, Xingxing; Li, Shuai; Peng, Jin

2018-03-01

Novel AgCuZnSn filler metal with high Sn contents was prepared from BAg50CuZn filler metal by a process of electroplating and thermal diffusion, and the prepared filler metal was applied to induction brazing of 304 stainless steel. The corrosion behavior of the brazed joints was evaluated based on localized corrosion analysis, the morphology of the joints were analyzed by SEM after immersion in a 3.5 vol% NaCl aqueous solution. The results indicated that corrosion groove occurred near the interface between the stainless steel base metal and the brazing seam. A wide range of defects such as holes and cracks appeared on the surface of the base metal, while the brazing seam zone almost no corrosion defects occur. With the increase of corrosion time, the corrosion rates of both the brazing seam and the base metal first exhibited an increasing trend, followed by a decreasing trend, and the corrosion rate of the base metal was slightly greater than that of the brazing seam. The corrosion potential of the brazing seam and 304 stainless steel were -0.7758 V and -0.7863 V, respectively.

Geochemistry of autochthonous and hypautochthonous siderite-dolomite coal-balls (Foord Seam, Bolsovian, Upper Carboniferous), Nova Scotia, Canada

USGS Publications Warehouse

Zodrow, E.L.; Lyons, P.C.; Millay, M.A.

1996-01-01

The 11-13 m thick Foord Seam in the fault-bounded Stellarton Basin, Nova Scotia, is the thickest seam from the Euramerican floral province known to contain coal-balls. In addition to the first discovery of autochthonous coal-balls in the Foord Seam, Nova Scotia, its shale parting also contains hypautochthonous coal-balls with histologically preserved plant structures. The coal-ball discovery helps fill a stratigraphic gap in coal-ball occurrences in the upper Carboniferous (Bolsovian) of Euramerica. The autochthonous and hypautochthonous coal-balls have a similar mineralogical composition and are composed of siderite (81-100%), dolomite-ankerite (0-19%), minor quartz and illite, and trace amounts of 'calcite'. Similar is also their permineralizing mineralogy, which consists of dolomite-ankerite and siderite. Their low pyrite content and carbonate mineralogy, and nonmarine origin, differentiates the Foord Seam coal-balls from other Euramerican coal-ball occurrences. A preliminary geochemical model, which is based on oxygen and carbon isotopic data, indicates that siderite in both the autochthonous and hypautochthonous coal-balls is of very early diagenetic (nonmarine) origin from 13C-enriched bicarbonate derived from bacterial methanogenesis of organic matter.

Palaeoenvironmental reconstruction of Hüsamlar coal seam, SW Turkey

NASA Astrophysics Data System (ADS)

Büçkün, Zeynep; İnaner, Hülya; Oskay, Riza Görkem; Christanis, Kimon

2015-06-01

The Ören and Yatağan Basins in SW Turkey host several Miocene coal deposits currently under exploitation for power generation. The present study aims to provide insight into the palaeoenvironmental conditions, which controlled the formation of the Hüsamlar coal seam located in Ören Basin. The coal seam displays many sharp alternations of matrix lignite beds and inorganic, lacustrine sediment layers. The coal is a medium-to-high ash lignite (10.47-31.16 wt%, on dry basis) with high total sulphur content (up to 10 wt%, on dry, ash-free basis), which makes it prone to self-combustion. The maceral composition indicates that the peat-forming vegetation consisted of both arboreal and herbaceous plants, with the latter being predominant in the upper part of the seam. Mica and feldspars contribute to the low part of the seam; carbonates are dominant in the upper part, whereas quartz and pyrite are present along the entire coal profile. The sudden transitions of the telmatic to the lacustrine regime and reverse is attributed to tectonic movements that controlled water table levels in the palaeomire, which affected surface runoff and hence, clastic deposition.

Overview of the influence of syn-sedimentary tectonics and palaeo-fluvial systems on coal seam and sand body characteristics in the Westphalian C strata, Campine Basin, Belgium

USGS Publications Warehouse

Dreesen, Roland; Bossiroy, Dominique; Dusar, Michiel; Flores, R.M.; Verkaeren, Paul; Whateley, M. K. G.; Spears, D.A.

1995-01-01

The Westphalian C strata found in the northeastern part of the former Belgian coal district (Campine Basin), which is part of an extensive northwest European paralic coal basin, are considered. The thickness and lateral continuity of the Westphalian C coal seams vary considerably stratigraphically and areally. Sedimentological facies analysis of borehole cores indicates that the deposition of Westphalian C coal-bearing strata was controlled by fluvial depositional systems whose architectures were ruled by local subsidence rates. The local subsidence rates may be related to major faults, which were intermittently reactivated during deposition. Lateral changes in coal seam groups are also reflected by marked variations of their seismic signatures. Westphalian C fluvial depositional systems include moderate to low sinuosity braided and anastomosed river systems. Stable tectonic conditions on upthrown, fault-bounded platforms favoured deposition by braided rivers and the associated development of relatively thick, laterally continuous coal seams in raised mires. In contrast, rapidly subsiding downthrown fault blocks favoured aggradation, probably by anastomosed rivers and the development of relatively thin, highly discontinuous coal seams in topogenous mires.

Tracks Seam Like Airbags

NASA Image and Video Library

2004-01-28

Bearing a striking resemblance to a cluster of paper lanterns, these inflated airbags show a pattern of seams exactly like those left in the martian soil by the Mars Exploration Rover Opportunity during landing at Meridiani Planum, Mars.

Surface treatment using metal foil liner

NASA Technical Reports Server (NTRS)

Garvey, Ray

1989-01-01

A metal foil liner can be used to seal large area surfaces. Characteristics of the two-layer foil liner are discussed. Micrographs for foil-to-foil, foil-to-composite, visible seams, and hidden seams are examined.

Raising the Roof.

ERIC Educational Resources Information Center

Savage, John

2000-01-01

Discusses how the use of metal standing-seam roofs can help conserve energy, and with proper maintenance, be long-lasting. An example is given of one high school's replacement of their leaking roof with a metal standing-seam roof. (GR)

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

Development of signal processing algorithms for ultrasonic detection of coal seam interfaces

NASA Technical Reports Server (NTRS)

Purcell, D. D.; Ben-Bassat, M.

1976-01-01

A pattern recognition system is presented for determining the thickness of coal remaining on the roof and floor of a coal seam. The system was developed to recognize reflected pulse echo signals that are generated by an acoustical transducer and reflected from the coal seam interface. The flexibility of the system, however, should enable it to identify pulse-echo signals generated by radar or other techniques. The main difference being the specific features extracted from the recorded data as a basis for pattern recognition.

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…

Borehole hydraulic coal mining system analysis

NASA Technical Reports Server (NTRS)

Floyd, E. L.

1977-01-01

The borehole hydraulic coal mining system accesses the coal seam through a hole drilled in the overburden. The mining device is lowered through the hole into the coal seam where it fragments the coal with high pressure water jets which pump it to the surface as a slurry by a jet pump located in the center of the mining device. The coal slurry is then injected into a pipeline for transport to the preparation plant. The system was analyzed for performance in the thick, shallow coal seams of Wyoming, and the steeply pitching seams of western Colorado. Considered were all the aspects of the mining operation for a 20-year mine life, producing 2,640,000 tons/yr. Effects on the environment and the cost of restoration, as well as concern for health and safety, were studied. Assumptions for design of the mine, the analytical method, and results of the analysis are detailed.

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.

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.

10. DETAIL VIEW OF SIDEWALK RAILING, SHOWING WELDED SEAM, 'ILLINOISSUSA' ...

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

10. DETAIL VIEW OF SIDEWALK RAILING, SHOWING WELDED SEAM, 'ILLINOIS-S-USA' ROLLER MARK, AND WELDER'S INITIALS ('C.K.'), LOOKING NORTH-NORTHWEST Harms - Benton Street Bridge, Spanning Iowa River at Benton Street, Iowa City, Johnson County, IA

Hydraulic characteristics of, and ground-water flow in, coal-bearing rocks of southwestern Virginia

USGS Publications Warehouse

Harlow, George E.; LeCain, Gary D.

1993-01-01

This report presents the results of a study by the U.S Geological Survey, in cooperation with the Virginia Department of Mines, Minerals, and Energy, Division of Mined Land Reclamation, and the Powell River Project, to describe the hydraulic characteristics of major water-bearing zones in the coal-bearing rocks of southwestern Virginia and to develop a conceptual model of the ground-water-flow system. Aquifer testing in1987 and 1988 of 9-ft intervals in coal-exploration coreholes indicates that transmissivity decreases with increasing depth. Most rock types are permeable to a depth of approximately 100 ft; however, only coal seams are consistently permeable (transmissivity greater than 0.001 ft/d) at depths greater than 200 ft . Constant-head injection testing of rock intervals adjacent to coal seams usually indicated lower values of transmissivity than those values obtained when coal seams were isolated within the test interval; thus, large values of horizontal hydraulic conductivity at depth are associated with coal seams. Potentiometric-head measurements indicate that high topographic areas (ridges) function as recharge areas; water infiltrates through the surface, percolates into regolith, and flows downward and laterally through fractures in the shallow bedrock. Hydraulic conductivity decreases with increasing depth, and ground water flows primarily in the lateral direction along fractures or bedding planes or through coal seams. If vertical hydraulic conductivity is negligible, ground water continues to flow laterally, discharging as springs or seeps on hill slopes. Where vertical hydraulic conductivity is appreciable, groundwater follows a stair step path through the regolith, fractures, bedding planes, and coal seams, discharging to streams and (or) recharging coal seams at depth. Permeable coal seams probably underlie valleys in the region; however, aquifer-test data indicate that the horizontal hydraulic conductivity of coal is a function of depth and probably decreases under ridges because of increased overburden pressures. Ground water beneath valleys that does not discharge to streams probably flows down gradient as underflow beneath the streams. Topographic relief in the area provides large hydraulic-head differences (greater than 300 ft in some instances) for the ground-water-flow system. Transmissivity data from the range of depths tested during this study indicate that most ground-water flow takes place at moderate depths (less than 300 ft) and that little deep regional ground-water flow occurs.

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.

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.

Laser-welded Dissimilar Steel-aluminum Seams for Automotive Lightweight Construction

NASA Astrophysics Data System (ADS)

Schimek, M.; Springer, A.; Kaierle, S.; Kracht, D.; Wesling, V.

By reducing vehicle weight, a significant increase in fuel efficiency and consequently a reduction in CO 2 emissions can be achieved. Currently a high interest in the production of hybrid weld seams between steel and aluminum exists. Previous methods as laser brazing are possible only by using fluxes and additional materials. Laser welding can be used to join steel and aluminum without the use of additives. With a low penetration depth increases in tensile strength can be achieved. Recent results from laser welded overlap seams show that there is no compromise in strength by decreasing penetration depth in the aluminum.

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.

CO2 sequestration potential of Charqueadas coal field in Brazil

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

Romanov, V; Santarosa, C; Crandall, D

2013-02-01

Although coal is not the primary source of energy in Brazil there is growing interest to evaluate the potential of coal from the south of the country for various activities. The I2B coal seamin the Charqueadas coal field has been considered a target for enhanced coal bed methane production and CO2 sequestration. A detailed experimental study of the samples from this seam was conducted at the NETL with assistance from the Pontif?cia Universidade Cat?lica Do Rio Grande Do Sul. Such properties as sorption capacity, internal structure of the samples, porosity and permeability were of primary interest in this characterization study.more » The samples used were low rank coals (high volatile bituminous and sub-bituminous) obtained from the I2B seam. It was observed that the temperature effect on adsorption capacity correlates negatively with as-received water and mineral content. Langmuir CO2 adsorption capacity of the coal samples ranged 0.61?2.09 mmol/g. The upper I2B seam appears to be overall more heterogeneous and less permeable than the lower I2B seam. The lower seam coal appears to have a large amount of micro-fractures that do not close even at 11 MPa of confining pressure.« less

Numerical investigations on mapping permeability heterogeneity in coal seam gas reservoirs using seismo-electric methods

NASA Astrophysics Data System (ADS)

Gross, L.; Shaw, S.

2016-04-01

Mapping the horizontal distribution of permeability is a key problem for the coal seam gas industry. Poststack seismic data with anisotropy attributes provide estimates for fracture density and orientation which are then interpreted in terms of permeability. This approach delivers an indirect measure of permeability and can fail if other sources of anisotropy (for instance stress) come into play. Seismo-electric methods, based on recording the electric signal from pore fluid movements stimulated through a seismic wave, measure permeability directly. In this paper we use numerical simulations to demonstrate that the seismo-electric method is potentially suitable to map the horizontal distribution of permeability changes across coal seams. We propose the use of an amplitude to offset (AVO) analysis of the electrical signal in combination with poststack seismic data collected during the exploration phase. Recording of electrical signals from a simple seismic source can be closer to production planning and operations. The numerical model is based on a sonic wave propagation model under the low frequency, saturated media assumption and uses a coupled high order spectral element and low order finite element solver. We investigate the impact of seam thickness, coal seam layering, layering in the overburden and horizontal heterogeneity of permeability.

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.

Heavy Metal.

ERIC Educational Resources Information Center

Shoemaker, W. Lee

1998-01-01

Discusses the advantages, both functional and economic, of using a standing-seam metal roof in both new roof installations and reroofing projects of educational facilities. Structural versus non-structural standing-seam roofs are described as are the types of insulation that can be added and roof finishes used. (GR)

Capacitive system detects and locates fluid leaks

NASA Technical Reports Server (NTRS)

1966-01-01

Electronic monitoring system automatically detects and locates minute leaks in seams of large fluid storage tanks and pipelines covered with thermal insulation. The system uses a capacitive tape-sensing element that is adhesively bonded over seams where fluid leaks are likely to occur.

PROCEEDINGS OF THE WORKSHOP GEOMEMBRANE SEAMING: DATA ACQUISITION AND CONTROL

EPA Science Inventory

The U.S. Environmental Protection Agency's Risk Reduction Engineering Laboratory, in cooperation with the Geosynthetic Research Institute, sponsored a workshop on Geomembrane Wedge Welding Seaming: ata Acquisition and Control on April 22, 1993. he workshop was held at the Andrew ...

Report: Ombudsman Review of the Marjol Battery Site, Throop, Pennsylvania

EPA Pesticide Factsheets

Report #2004-P-00017, May 18, 2004. Over-excavating the Five Foot Seam and ensuring a reliable noncombustible barrier is established between the Five Foot Seam and the Battery Casing Material will sufficiently ensure the long-term safety of the Site.

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.

Method of gas emission control for safe working of flat gassy coal seams

NASA Astrophysics Data System (ADS)

Vinogradov, E. A.; Yaroshenko, V. V.; Kislicyn, M. S.

2017-10-01

The main problems at intensive flat gassy coal seam longwall mining are considered. For example, mine Kotinskaja JSC “SUEK-Kuzbass” shows that when conducting the work on the gassy coal seams, methane emission control by means of ventilation, degassing and insulated drain of methane-air mixture is not effective and stable enough. It is not always possible to remove the coal production restrictions by the gas factor, which leads to financial losses because of incomplete using of longwall equipment and the reduction of the technical and economic indicators of mining. To solve the problems, the authors used a complex method that includes the compilation and analysis of the theory and practice of intensive flat gassy coal seam longwall mining. Based on the results of field and numerical researches, the effect of parameters of technological schemes on efficiency of methane emission control on longwall panels, the non-linear dependence of the permissible according to gas factor longwall productivity on parameters of technological schemes, ventilation and degassing during intensive mining flat gassy coal seams was established. The number of recommendations on the choice of the location and the size of the intermediate section of coal heading to control gassing in the mining extracted area, and guidelines for choosing the parameters of ventilation of extracted area with the help of two air supply entries and removal of isolated methane-air mixture are presented in the paper. The technological scheme, using intermediate entry for fresh air intake, ensuring effective management gassing and allowing one to refuse from drilling wells from the surface to the mined-out space for mining gas-bearing coal seams, was developed.

Identification of Wnt Pathway Target Genes Regulating the Division and Differentiation of Larval Seam Cells and Vulval Precursor Cells in Caenorhabditis elegans

PubMed Central

Gorrepati, Lakshmi; Krause, Michael W.; Chen, Weiping; Brodigan, Thomas M.; Correa-Mendez, Margarita; Eisenmann, David M.

2015-01-01

The evolutionarily conserved Wnt/β-catenin signaling pathway plays a fundamental role during metazoan development, regulating numerous processes including cell fate specification, cell migration, and stem cell renewal. Wnt ligand binding leads to stabilization of the transcriptional effector β-catenin and upregulation of target gene expression to mediate a cellular response. During larval development of the nematode Caenorhabditis elegans, Wnt/β-catenin pathways act in fate specification of two hypodermal cell types, the ventral vulval precursor cells (VPCs) and the lateral seam cells. Because little is known about targets of the Wnt signaling pathways acting during larval VPC and seam cell differentiation, we sought to identify genes regulated by Wnt signaling in these two hypodermal cell types. We conditionally activated Wnt signaling in larval animals and performed cell type–specific "mRNA tagging" to enrich for VPC and seam cell–specific mRNAs, and then used microarray analysis to examine gene expression compared to control animals. Two hundred thirty-nine genes activated in response to Wnt signaling were identified, and we characterized 50 genes further. The majority of these genes are expressed in seam and/or vulval lineages during normal development, and reduction of function for nine genes caused defects in the proper division, fate specification, fate execution, or differentiation of seam cells and vulval cells. Therefore, the combination of these techniques was successful at identifying potential cell type–specific Wnt pathway target genes from a small number of cells and at increasing our knowledge of the specification and behavior of these C. elegans larval hypodermal cells. PMID:26048561

Identification of Wnt Pathway Target Genes Regulating the Division and Differentiation of Larval Seam Cells and Vulval Precursor Cells in Caenorhabditis elegans.

PubMed

Gorrepati, Lakshmi; Krause, Michael W; Chen, Weiping; Brodigan, Thomas M; Correa-Mendez, Margarita; Eisenmann, David M

2015-06-05

The evolutionarily conserved Wnt/β-catenin signaling pathway plays a fundamental role during metazoan development, regulating numerous processes including cell fate specification, cell migration, and stem cell renewal. Wnt ligand binding leads to stabilization of the transcriptional effector β-catenin and upregulation of target gene expression to mediate a cellular response. During larval development of the nematode Caenorhabditis elegans, Wnt/β-catenin pathways act in fate specification of two hypodermal cell types, the ventral vulval precursor cells (VPCs) and the lateral seam cells. Because little is known about targets of the Wnt signaling pathways acting during larval VPC and seam cell differentiation, we sought to identify genes regulated by Wnt signaling in these two hypodermal cell types. We conditionally activated Wnt signaling in larval animals and performed cell type-specific "mRNA tagging" to enrich for VPC and seam cell-specific mRNAs, and then used microarray analysis to examine gene expression compared to control animals. Two hundred thirty-nine genes activated in response to Wnt signaling were identified, and we characterized 50 genes further. The majority of these genes are expressed in seam and/or vulval lineages during normal development, and reduction of function for nine genes caused defects in the proper division, fate specification, fate execution, or differentiation of seam cells and vulval cells. Therefore, the combination of these techniques was successful at identifying potential cell type-specific Wnt pathway target genes from a small number of cells and at increasing our knowledge of the specification and behavior of these C. elegans larval hypodermal cells. Copyright © 2015 Gorrepati et al.

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.

49 CFR 230.72 - Testing main reservoirs.

Code of Federal Regulations, 2010 CFR

2010-10-01

..., DEPARTMENT OF TRANSPORTATION STEAM LOCOMOTIVE INSPECTION AND MAINTENANCE STANDARDS Steam Locomotives and... longitudinal lap seams, an appropriate NDE method that can measure the wall thickness of the reservoir may be... or riveted longitudinal lap seam main reservoirs, an appropriate NDE method that can measure wall...

Airbag Seams Leave Trails

NASA Technical Reports Server (NTRS)

2004-01-01

This image taken by the Mars Exploration Rover Opportunity's panoramic camera shows where the rover's airbag seams left impressions in the martian soil. The drag marks were made after the rover successfully landed at Meridiani Planum and its airbags were retracted. The rover can be seen in the foreground.

Research on the welding process of aluminum alloy based on high power fiber laser

NASA Astrophysics Data System (ADS)

Zhang, Jian; Zhang, Wei; Pan, Xiaoming; Huang, Shanshi; Liu, Wenwen

2017-08-01

To research the formation and variation principle of the weld seam and molten pool for aluminum alloy high power fiber laser welding, the welding experiments for 5052 aluminum alloy were carried out. The influences of laser power, scanning velocity and protection gas on the welding process were systematically researched. The results show that with the increase of power and scanning velocity, the depth to width ratio first increases and then decreases. The ratio reaches the maximum value at 2.6 KW and 30 mm/s, respectively. When the power located at 2.6 KW to 2.8 KW or the velocity located at 25 mm/s to 30 mm/s, stable deep penetration welding can be obtained. The weld seam shows relative flat appearance and the molten pool presents typical "T shape" topography. Moreover, the protection gas also influences the appearance of the weld seam. Using the independently designed fixture, the quality of the weld seam can be well improved.

Characteristics of Extra Narrow Gap Weld of HSLA Steel Welded by Single-Seam per Layer Pulse Current GMA Weld Deposition

NASA Astrophysics Data System (ADS)

Agrawal, B. P.; Ghosh, P. K.

2017-03-01

Butt weld joints are produced using pulse current gas metal arc welding process by employing the technique of centrally laid multi-pass single-seam per layer weld deposition in extra narrow groove of thick HSLA steel plates. The weld joints are prepared by using different combination of pulse parameters. The selection of parameter of pulse current gas metal arc welding is done considering a summarized influence of simultaneously interacting pulse parameters defined by a dimensionless hypothetical factor ϕ. The effect of diverse pulse parameters on the characteristics of weld has been studied. Weld joint is also prepared by using commonly used multi-pass multi-seam per layer weld deposition in conventional groove. The extra narrow gap weld joints have been found much superior to the weld joint prepared by multi-pass multi-seam per layer deposition in conventional groove with respect to its metallurgical characteristics and mechanical properties.

Relations between coal petrology and gas content in the Upper Newlands Seam, Central Queensland, Australia

USGS Publications Warehouse

Walker, R.; Glikson, M.; Mastalerz, Maria

2001-01-01

The Upper Newlands Seam in the northern Bowen Basin, Queensland Australia consists of six benches (A-F) that have different petrographic assemblages. Benches C and E contain relatively abundant inertodetrinite and mineral matter, as well as anomalously high reflectance values; these characteristics support a largely allochthonous, detrital origin for the C and E benches. Fractures and cleats in the seam show a consistent orientation of northeast-southwest for face cleats, and a wide range of orientations for fractures. Cleat systems are well developed in bright bands, with poor continuity in the dull coal. Both maceral content and cleat character are suggested to influence gas drainage in the upper Newlands Seam. A pronounced positive correlation between vitrinite abundance and gas desorption data suggests more efficient drainage from benches with abundant vitrinite. Conversely, inertinite-rich benches are suggested to have less efficient drainage, and possibly retain gas within pore spaces, which could increase the outburst potential of the coal. ?? 2001 Elsevier Science B.V. All rights reserved.

Process characteristics of the combination of laser beam- and gas metal arc welding

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

Kalla, G.; Neuenhahn, J.; Koerber, C.

1994-12-31

In this presentation, experiences regarding the combination of laser beam-and gas metal arc welding are discussed. The combination of both techniques offers the possibility of using the specific advantages include the deep penetration effect and the concentrated heat input. Additionally, the gas metal arc welding (GMAW) process is characterized by several advantages, such as high thermal efficiency and good gap-bridging ability. Beyond these characteristics, the combination leads to additional advantages concerning process, technique, and quality. Improvement of seam quality and properties are of special note. Adaptation of the GMAW parameters reduces the hardness of the seam weld at increasing weldingmore » speed. This is possible by adapting the efficiency of metal deposition and by the suitable choice of wire material composition. Another advantage is an improvement of surface topology. The surface of the weld seam and the connection to the base material are very smooth. This leads to advantages with regard to the fatigue strength of the seam.« less

Two consecutive microtubule-based epithelial seaming events mediate dorsal closure in the scuttle fly Megaselia abdita.

PubMed

Fraire-Zamora, Juan Jose; Jaeger, Johannes; Solon, Jérôme

2018-03-14

Evolution of morphogenesis is generally associated with changes in genetic regulation. Here, we report evidence indicating that dorsal closure, a conserved morphogenetic process in dipterans, evolved as the consequence of rearrangements in epithelial organization rather than signaling regulation. In Drosophila melanogaster , dorsal closure consists of a two-tissue system where the contraction of extraembryonic amnioserosa and a JNK/Dpp-dependent epidermal actomyosin cable result in microtubule-dependent seaming of the epidermis. We find that dorsal closure in Megaselia abdita, a three-tissue system comprising serosa, amnion and epidermis, differs in morphogenetic rearrangements despite conservation of JNK/Dpp signaling. In addition to an actomyosin cable, M. abdita dorsal closure is driven by the rupture and contraction of the serosa and the consecutive microtubule-dependent seaming of amnion and epidermis. Our study indicates that the evolutionary transition to a reduced system of dorsal closure involves simplification of the seaming process without changing the signaling pathways of closure progression. © 2018, Fraire-Zamora et al.

Two consecutive microtubule-based epithelial seaming events mediate dorsal closure in the scuttle fly Megaselia abdita

PubMed Central

Jaeger, Johannes

2018-01-01

Evolution of morphogenesis is generally associated with changes in genetic regulation. Here, we report evidence indicating that dorsal closure, a conserved morphogenetic process in dipterans, evolved as the consequence of rearrangements in epithelial organization rather than signaling regulation. In Drosophila melanogaster, dorsal closure consists of a two-tissue system where the contraction of extraembryonic amnioserosa and a JNK/Dpp-dependent epidermal actomyosin cable result in microtubule-dependent seaming of the epidermis. We find that dorsal closure in Megaselia abdita, a three-tissue system comprising serosa, amnion and epidermis, differs in morphogenetic rearrangements despite conservation of JNK/Dpp signaling. In addition to an actomyosin cable, M. abdita dorsal closure is driven by the rupture and contraction of the serosa and the consecutive microtubule-dependent seaming of amnion and epidermis. Our study indicates that the evolutionary transition to a reduced system of dorsal closure involves simplification of the seaming process without changing the signaling pathways of closure progression. PMID:29537962

Corner-cutting mining assembly

DOEpatents

Bradley, J.A.

1981-07-01

This invention resulted from a contract with the United States Department of Energy and relates to a mining tool. More particularly, the invention relates to an assembly capable of drilling a hole having a square cross-sectional shape with radiused corners. In mining operations in which conventional auger-type drills are used to form a series of parallel, cylindrical holes in a coal seam, a large amount of coal remains in place in the seam because the shape of the holes leaves thick webs between the holes. A higher percentage of coal can be mined from a seam by a means capable of drilling holes having a substantially square cross section. It is an object of this invention to provide an improved mining apparatus by means of which the amount of coal recovered from a seam deposit can be increased. Another object of the invention is to provide a drilling assembly which cuts corners in a hole having a circular cross section. These objects and other advantages are attained by a preferred embodiment of the invention.

Impacts of Coal Seam Gas (Coal Bed Methane) Extraction on Water Resources in Australia

NASA Astrophysics Data System (ADS)

Post, David

2017-04-01

While extraction of methane from shale gas deposits has been the principal source of the recent expansion of the industry in the United States, in Australia extraction of methane from coal bed methane deposits (termed 'coal seam gas' in Australia) has been the focus to date. The two sources of methane share many of the same characteristics including the potential requirement for hydraulic fracturing. However, as coal seam gas deposits generally occur at shallower depths than shale gas, the potential impacts of extraction on surface and groundwater resources may be of even greater concern. In Australia, an Independent Expert Scientific Committee (IESC) has been established to provide scientific advice to federal and state government regulators on the impact that coal seam gas and large coal mining developments may have on water resources. This advice is provided to enable decisions to be informed by the best available science about the potential water-related impacts associated with these developments. To support this advice, the Australian Government Department of the Environment has implemented a programme of research termed 'bioregional assessments' to investigate these potential impacts. A bioregional assessment is defined as a scientific analysis of the ecology, hydrology, geology and hydrogeology of a bioregion with explicit assessment of the potential direct, indirect and cumulative impacts of coal seam gas and large coal mining development on water resources. These bioregional assessments are currently being carried out across large portions of eastern Australia underlain by coal reserves. Further details of the programme and results to date can be found at http://www.bioregionalassessments.gov.au. The bioregional assessment programme has modelled the impacts of coal seam gas development on surface and groundwater resources in three regions of eastern Australia, namely the Clarence-Moreton, Gloucester, and Namoi regions. This presentation will discuss the overall approach taken, and discuss how the results of these modelling studies will be used to evaluate the impacts of the depressurisation of coal seams on ecological, economic and socio-cultural assets that are dependent on surface and/or groundwater.

Simulation of Double-Seaming in a Two-piece Aluminum Can

NASA Astrophysics Data System (ADS)

Romanko, Anne; Berry, Dale; Fox, David

2004-06-01

The aluminum can industry in the United States and Canada manufactures over 100 billion cans per year. Two-piece aluminum cans are commonly used to seal and deliver foodstuffs such as soft drinks, beer, pet food, and other perishable items. In order to ensure product safety and performance, the double seam between the can body and lid is a critical component of the package. Double-seaming is a method by which the flange of the can body and the curl of the end are folded over together such that the final joint is composed of five metal thicknesses. There are a number of design challenges involved with the art of double seaming, especially with the push to lightweight. Although the requirements vary by product, the typical beer package must be able to hold pressures in excess of 90psi. In addition, in production, double seaming is a high-speed operation with speeds as high as 3000 cans/minute on an 18-spindle seamer. For this high volume, low cost industry, understanding and optimizing the seaming process can advance the industry as well as help prevent various manufacturing problems that produce a poor seal between the two pieces of the can. To aid in understanding the mechanics of the can parts during double-seaming, a simulation procedure was developed and carried out on a 202 diameter beverage can and lid. Simulations were run with the explicit dynamics solver ABAQUS/Explicit using the continuum shell element technology available in the ABAQUS general purpose FEA program. The continuum shell is a shear-deformable shell element with the topology of an eight node brick. The element's formulation allows continuously varying, solution-dependent shell thickness and through-thickness pinching stress. One important advantage of using the continuum shell as opposed to a traditional shell element is that true contact interactions at the top and bottom surfaces of the can body and lid can be accurately modeled. With a conventional shell element, contact is performed at the shell mid-surface or at an offset point representing where the top or bottom surface is expected to be. This paper discusses this new simulation technique and provides an example of its use.

Impacts of Coal Seam Gas (Coal Bed Methane) Extraction on Water Resources in Australia

NASA Astrophysics Data System (ADS)

Post, David

2016-04-01

While extraction of methane from shale gas deposits has been the principal source of the recent expansion of the industry in the United States and Europe, in Australia extraction of methane from coal bed methane deposits (termed 'coal seam gas' in Australia) has been the focus to date. The two sources of methane share many of the same characteristics including the potential requirement for hydraulic fracturing. However, as coal seam gas deposits generally occur at shallower depths than shale gas, the potential impacts of extraction on surface and groundwater resources may be of even greater concern. In Australia, an Independent Expert Scientific Committee (IESC) has been established to provide scientific advice to federal and state government regulators on the impact that coal seam gas and large coal mining developments may have on water resources. This advice is provided to enable decisions to be informed by the best available science about the potential water-related impacts associated with these developments. To support this advice, the Australian Government Department of the Environment has implemented a programme of research termed 'bioregional assessments' to investigate these potential impacts. A bioregional assessment is defined as a scientific analysis of the ecology, hydrology, geology and hydrogeology of a bioregion with explicit assessment of the potential direct, indirect and cumulative impacts of coal seam gas and large coal mining development on water resources. These bioregional assessments are currently being carried out across large portions of eastern Australia underlain by coal reserves. Further details of the programme and results to date can be found at http://www.bioregionalassessments.gov.au. Surface water and groundwater modelling is now complete for two regions where coal seam gas development may proceed, namely the Clarence-Moreton and Gloucester regions in eastern New South Wales. This presentation will discuss how the results of these modelling studies will be used to evaluate the impacts of the depressurisation of coal seams on ecological, economic and socio-cultural assets that are dependent on surface water and/or groundwater.

Impacts of Coal Seam Gas (Coal Bed Methane) Extraction on Water Resources in Australia

NASA Astrophysics Data System (ADS)

Post, David

2015-04-01

While extraction of methane from shale gas deposits has been the principal source of the recent expansion of the industry in the United States and Europe, in Australia extraction of methane from coal bed methane deposits (termed 'coal seam gas' in Australia) has been the focus to date. The two sources of methane share many of the same characteristics including the potential requirement for hydraulic fracturing. However as coal seam gas deposits generally occur at shallower depths than shale gas the potential impacts of extraction and hydraulic fracturing on surface and groundwater resources may be of even greater concern for coal seam gas than for shale gas. In Australia an Independent Expert Scientific Committee (IESC) has been established to provide scientific advice to federal and state government regulators on the impact that coal seam gas and large coal mining developments may have on water resources. This advice is provided to enable decisions to be informed by the best available science about the potential water-related impacts associated with these developments. To support this advice the Australian Government Department of the Environment has implemented a three-year programme of research termed 'bioregional assessments' to investigate these potential impacts. A bioregional assessment is defined as a scientific analysis of the ecology, hydrology, geology and hydrogeology of a bioregion with explicit assessment of the potential direct, indirect and cumulative impacts of coal seam gas and large coal mining development on water resources. These bioregional assessments are currently being carried out across large portions of eastern Australia underlain by coal reserves. Further details of the program and results to date can be found at http://www.bioregionalassessments.gov.au. In this presentation the methodology for undertaking bioregional assessments will be described and the application of this methodology to six priority bioregions in eastern Australia will be detailed. Results of the programme to date will be provided (being nearly two years into the three-year study) with a focus on the preliminary results of numerical groundwater modelling. Once completed this modelling will be used to evaluate the impacts of the depressurisation of coal seams on aquifers and associated ecological, economic and socio-cultural water-dependent assets.

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.

30 CFR 785.14 - Mountaintop removal mining.

Code of Federal Regulations, 2011 CFR

2011-07-01

... mountaintop removal mining. (b) Mountaintop removal mining means surface mining activities, where the mining operation removes an entire coal seam or seams running through the upper fraction of a mountain, ridge, or... adjacent land uses; (B) Obtainable according to data regarding expected need and market; (C) Assured of...

Fast and safe gas detection from underground coal fire by drone fly over.

PubMed

Dunnington, Lucila; Nakagawa, Masami

2017-10-01

Underground coal fires start naturally or as a result of human activities. Besides burning away the important non-renewable energy resource and causing financial losses, burning coal seams emit carbon dioxide, carbon monoxide, sulfur oxide and methane, and is a leading cause of smog, acid rain, global warming, and air toxins. In the U.S. alone, the combined cost of coal-fire remediation projects that have been completed, budgeted, or projected by the U.S. Department of the Interior's Office of Surface Mining Remediation and Enforcement (OSM), exceeds $1 billion. It is estimated that these fires generate as much as 3% of the world's annual carbon dioxide emissions and consume as much as 5% of its minable coal. Considering the magnitude of environmental impact and economic loss caused by burning underground coal seams, we have developed a new, safe, reliable surface measurement of coal fire gases to assess the nature of underground coal fires. We use a drone mounted with gas sensors. Drone collected gas concentration data provides a safe alternative for evaluating the rank of a burning coal seam. In this study, a new method of determining coal rank by gas ratios is developed. Coal rank is valuable for defining parameters of a coal seam such as burn temperature, burn rate, and volume of burning seam. Copyright © 2017 Elsevier Ltd. All rights reserved.

Constitutive model of friction stir weld with consideration of its inhomogeneous mechanical properties

NASA Astrophysics Data System (ADS)

Zhang, Ling; Min, Junying; Wang, Bin; Lin, Jianping; Li, Fangfang; Liu, Jing

2016-03-01

In practical engineering, finite element(FE) modeling for weld seam is commonly simplified by neglecting its inhomogeneous mechanical properties. This will cause a significant loss in accuracy of FE forming analysis, in particular, for friction stir welded(FSW) blanks due to the large width and good formability of its weld seam. The inhomogeneous mechanical properties across weld seam need to be well characterized for an accurate FE analysis. Based on a similar AA5182 FSW blank, the metallographic observation and micro-Vickers hardness analysis upon the weld cross-section are performed to identify the interfaces of different sub-zones, i.e., heat affected zone(HAZ), thermal-mechanically affected zone(TMAZ) and weld nugget(WN). Based on the rule of mixture and hardness distribution, a constitutive model is established for each sub-zone to characterize the inhomogeneous mechanical properties across the weld seam. Uniaxial tensile tests of the AA5182 FSW blank are performed with the aid of digital image correlation(DIC) techniques. Experimental local stress-strain curves are obtained for different weld sub-zones. The experimental results show good agreement with those derived from the constitutive models, which demonstrates the feasibility and accuracy of these models. The proposed research gives an accurate characterization of inhomogeneous mechanical properties across the weld seam produced by FSW, which provides solutions for improving the FE simulation accuracy of FSW sheet forming.

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.

49 CFR 178.60 - Specification 8AL steel cylinders with porous fillings for acetylene.

Code of Federal Regulations, 2012 CFR

2012-10-01

... process and a welded circumferential body seam is authorized. Longitudinal seams are not authorized. (b... using equipment and processes adequate to ensure that each cylinder produced conforms to the... operations. Liquid quenching is not authorized. (i) Openings. Standard taper pipe threads required in all...

49 CFR 178.60 - Specification 8AL steel cylinders with porous fillings for acetylene.

Code of Federal Regulations, 2014 CFR

2014-10-01

... process and a welded circumferential body seam is authorized. Longitudinal seams are not authorized. (b... using equipment and processes adequate to ensure that each cylinder produced conforms to the... operations. Liquid quenching is not authorized. (i) Openings. Standard taper pipe threads required in all...

49 CFR 178.60 - Specification 8AL steel cylinders with porous fillings for acetylene.

Code of Federal Regulations, 2013 CFR

2013-10-01

... process and a welded circumferential body seam is authorized. Longitudinal seams are not authorized. (b... using equipment and processes adequate to ensure that each cylinder produced conforms to the... operations. Liquid quenching is not authorized. (i) Openings. Standard taper pipe threads required in all...

16 CFR 1615.31 - Labeling, recordkeeping, advertising, retail display and guaranties.

Code of Federal Regulations, 2011 CFR

2011-01-01

... records required must establish a line of continuity through the process of manufacture of each production... content, and details of construction on all seams, fabrics, threads, stitches, and trims used in each..., seams, threads, stitches, and trims used in such prototype testing, relating such samples to the records...

16 CFR 1615.31 - Labeling, recordkeeping, advertising, retail display and guaranties.

Code of Federal Regulations, 2012 CFR

2012-01-01

... records required must establish a line of continuity through the process of manufacture of each production... content, and details of construction on all seams, fabrics, threads, stitches, and trims used in each..., seams, threads, stitches, and trims used in such prototype testing, relating such samples to the records...

16 CFR 1615.31 - Labeling, recordkeeping, advertising, retail display and guaranties.

Code of Federal Regulations, 2014 CFR

2014-01-01

... records required must establish a line of continuity through the process of manufacture of each production... content, and details of construction on all seams, fabrics, threads, stitches, and trims used in each..., seams, threads, stitches, and trims used in such prototype testing, relating such samples to the records...

46 CFR 59.10-10 - Corroded surfaces.

Code of Federal Regulations, 2010 CFR

2010-10-01

... VESSELS AND APPURTENANCES Welding Repairs to Boilers and Pressure Vessels in -Service § 59.10-10 Corroded surfaces. (a) Corroded surfaces in the calking edges of circumferential seams may be built up by welding to... inches in length in a circumferential direction. (2) In all repairs to circumferential seams by welding...

46 CFR 59.10-10 - Corroded surfaces.

Code of Federal Regulations, 2011 CFR

2011-10-01

... VESSELS AND APPURTENANCES Welding Repairs to Boilers and Pressure Vessels in -Service § 59.10-10 Corroded surfaces. (a) Corroded surfaces in the calking edges of circumferential seams may be built up by welding to... inches in length in a circumferential direction. (2) In all repairs to circumferential seams by welding...

46 CFR 59.10-10 - Corroded surfaces.

Code of Federal Regulations, 2013 CFR

2013-10-01

... VESSELS AND APPURTENANCES Welding Repairs to Boilers and Pressure Vessels in -Service § 59.10-10 Corroded surfaces. (a) Corroded surfaces in the calking edges of circumferential seams may be built up by welding to... inches in length in a circumferential direction. (2) In all repairs to circumferential seams by welding...

46 CFR 59.10-10 - Corroded surfaces.

Code of Federal Regulations, 2012 CFR

2012-10-01

... VESSELS AND APPURTENANCES Welding Repairs to Boilers and Pressure Vessels in -Service § 59.10-10 Corroded surfaces. (a) Corroded surfaces in the calking edges of circumferential seams may be built up by welding to... inches in length in a circumferential direction. (2) In all repairs to circumferential seams by welding...

46 CFR 59.10-10 - Corroded surfaces.

Code of Federal Regulations, 2014 CFR

2014-10-01

... VESSELS AND APPURTENANCES Welding Repairs to Boilers and Pressure Vessels in -Service § 59.10-10 Corroded surfaces. (a) Corroded surfaces in the calking edges of circumferential seams may be built up by welding to... inches in length in a circumferential direction. (2) In all repairs to circumferential seams by welding...

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

Block coals from Indiana: Inferences on changing depositional environment

USGS Publications Warehouse

Mastalerz, Maria; Padgett, P.L.; Eble, C.F.

2000-01-01

Significant differences in coal petrography, palynology and coal quality were found between the Lower Block and Upper Block Coal Members (Brazil Formation, Pennsylvanian) in Daviess County, Indiana. The Lower Block Coal Member ranges in thickness from 51 to 74 cm and the Upper Block Coal Member ranges from 20 to 65 cm. Average sulfur content and ash yield of the Lower Block coal (0.98%, 7.65%) are lower than in the Upper Block coal. Megascopically, the coals show distinct differences. The Lower Block is a banded coal with numerous thin fusain horizons and a thin clay parting in the lower third of the seam. The Upper Block coal has a dulling-upward trend, with a bright clarain found at the base that grades into a clarain and then into a durain in the upper portion of the seam. Vitrinite content of the Lower Block coal ranges from 63% to 78%, with the highest vitrinite content found in the middle portion of the seam. In the Upper Block coal, vitrinite content ranges from 40% to 83%, with the highest values found in the lower part of the seam. Ash yield is higher in the upper part of the Upper Block coal, reaching up to 40%. The Lower Block coal is dominated by lycopod trees and tree ferns. The Upper Block coal shows marked differences in spore assemblages between lower and upper parts of the seam. The lower half is dominated by large lycopod trees and tree ferns, similar to the Lower Block coal. The upper half is dominated by small lycopods, mainly Densosporites and Radiizonates. These differences between the Lower Block and Upper Block Coal Members are significant correlation tools applicable to mining exploration and chronostratigraphy. (C) 2000 Elsevier Science B.V. All rights reserved.Significant differences in coal petrography, palynology and coal quality were found between the Lower Block and Upper Block Coal Members (Brazil Formation, Pennsylvanian) in Daviess County, Indiana. The Lower Block Coal Member ranges in thickness from 51 to 74 cm and the Upper Block Coal Member ranges from 20 to 65 cm. Average sulfur content and ash yield of the Lower Block coal (0.98%, 7.65%) are lower than in the Upper Block coal. Megascopically, the coals show distinct differences. The Lower Block is a banded coal with numerous thin fusain horizons and a thin clay parting in the lower third of the seam. The Upper Block coal has a dulling-upward trend, with a bright clarain found at the base that grades into a clarain and then into a durain in the upper portion of the seam. Vitrinite content of the Lower Block coal ranges from 63% to 78%, with the highest vitrinite content found in the middle portion of the seam. In the Upper Block coal, vitrinite content ranges from 40% to 83%, with the highest values found in the lower part of the seam. Ash yield is higher in the upper part of the Upper Block coal, reaching up to 40%. The Lower Block coal is dominated by lycopod trees and tree ferns. The Upper Block coal shows marked differences in spore assemblages between lower and upper parts of the seam. The lower half is dominated by large lycopod trees and tree ferns, similar to the Lower Block coal. The upper half is dominated by small lycopods, mainly Densosporites and Radiizonates. These differences between the Lower Block and Upper Block Coal members are significant correlation tools applicable to mining exploration and chronostratigraphy.

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 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.

Degradation of a Multilayer Insulation Due to a Seam and a Penetration

NASA Technical Reports Server (NTRS)

Sumner, I. E.

1976-01-01

The degradation of the thermal performance of a multilayer insulation due to the presence of a seam and a penetration was studied. The multilayer insulation had 30 aluminized Mylar radiation shields with silk net spacers. The seam, an offset butt joint, caused a heat input of 0.169 watt per meter in addition to the basic insulation thermal performance of 0.388 watt per square meter obtained before the installation of the butt joint. The penetration, a fiberglass tank support strut, provided a heat input (including the degradation of the insulation) of 0.543 watt in addition to the basic insulation thermal performance of 0.452 watt per square meter obtained before the penetration.

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.

30 CFR 75.501-1 - Coal seams above the water table.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 30 Mineral Resources 1 2011-07-01 2011-07-01 false Coal seams above the water table. 75.501-1 Section 75.501-1 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS-UNDERGROUND COAL MINES Electrical Equipment-General § 75.501...

30 CFR 75.501-1 - Coal seams above the water table.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 30 Mineral Resources 1 2012-07-01 2012-07-01 false Coal seams above the water table. 75.501-1 Section 75.501-1 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS-UNDERGROUND COAL MINES Electrical Equipment-General § 75.501...

30 CFR 75.501-1 - Coal seams above the water table.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 30 Mineral Resources 1 2014-07-01 2014-07-01 false Coal seams above the water table. 75.501-1 Section 75.501-1 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS-UNDERGROUND COAL MINES Electrical Equipment-General § 75.501...

30 CFR 75.501-1 - Coal seams above the water table.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Coal seams above the water table. 75.501-1 Section 75.501-1 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS-UNDERGROUND COAL MINES Electrical Equipment-General § 75.501...

30 CFR 75.501-1 - Coal seams above the water table.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 30 Mineral Resources 1 2013-07-01 2013-07-01 false Coal seams above the water table. 75.501-1 Section 75.501-1 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS-UNDERGROUND COAL MINES Electrical Equipment-General § 75.501...

16 CFR § 1615.31 - Labeling, recordkeeping, advertising, retail display and guaranties.

Code of Federal Regulations, 2013 CFR

2013-01-01

... records required must establish a line of continuity through the process of manufacture of each production... content, and details of construction on all seams, fabrics, threads, stitches, and trims used in each..., seams, threads, stitches, and trims used in such prototype testing, relating such samples to the records...

16 CFR 1616.31 - Labeling, recordkeeping, retail display and guaranties.

Code of Federal Regulations, 2014 CFR

2014-01-01

... process of manufacture of each production unit of articles of children's sleepwear, or fabrics or related... content, and details of construction on all seams, fabrics, threads, stitches, and trims used in each... sufficient to repeat the prototype tests required by § 1616.4 of the Standard for all fabrics, seams, threads...

16 CFR § 1616.31 - Labeling, recordkeeping, retail display and guaranties.

Code of Federal Regulations, 2013 CFR

2013-01-01

... process of manufacture of each production unit of articles of children's sleepwear, or fabrics or related... content, and details of construction on all seams, fabrics, threads, stitches, and trims used in each... sufficient to repeat the prototype tests required by § 1616.4 of the Standard for all fabrics, seams, threads...

16 CFR 1616.31 - Labeling, recordkeeping, retail display and guaranties.

Code of Federal Regulations, 2011 CFR

2011-01-01

... process of manufacture of each production unit of articles of children's sleepwear, or fabrics or related... content, and details of construction on all seams, fabrics, threads, stitches, and trims used in each... sufficient to repeat the prototype tests required by § 1616.4 of the Standard for all fabrics, seams, threads...

16 CFR 1616.31 - Labeling, recordkeeping, retail display and guaranties.

Code of Federal Regulations, 2012 CFR

2012-01-01

... process of manufacture of each production unit of articles of children's sleepwear, or fabrics or related... content, and details of construction on all seams, fabrics, threads, stitches, and trims used in each... sufficient to repeat the prototype tests required by § 1616.4 of the Standard for all fabrics, seams, threads...

46 CFR 160.151-15 - Design and performance of inflatable liferafts.

Code of Federal Regulations, 2010 CFR

2010-10-01

...-15 Section 160.151-15 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) EQUIPMENT... structural components. (b) Seams (Regulation III/30.2.1). Each seam must be at least as strong as the weakest... is greater. (k) Painter system (Regulation III/38.6.1). The painter protruding from the liferaft...

49 CFR 178.603 - Drop test.

Code of Federal Regulations, 2012 CFR

2012-10-01

... the fourth sample). Fifth drop: On a corner (using the fifth sample). Bags—single-ply with a side seam...). Bags—single-ply without a side seam, or multi-ply Three—(two drops per bag) First drop: Flat on a wide...) For a bag, neither the outermost ply nor an outer packaging exhibits any damage likely to adversely...

A Psychometric Study of the Infant and Toddler Intervals of the Social Emotional Assessment Measure

ERIC Educational Resources Information Center

Squires, Jane K.; Waddell, Misti L.; Clifford, Jantina R.; Funk, Kristin; Hoselton, Robert M.; Chen, Ching-I

2013-01-01

Psychometric and utility studies on Social Emotional Assessment Measure (SEAM), an innovative tool for assessing and monitoring social-emotional and behavioral development in infants and toddlers with disabilities, were conducted. The Infant and Toddler SEAM intervals were the study focus, using mixed methods, including item response theory…

Crenulation cleavage development by partitioning of deformation into zones of progressive shearing (combined shearing, shortening and volume loss) and progressive shortening (no volume loss): quantification of solution shortening and intermicrolithon-movement

NASA Astrophysics Data System (ADS)

Stewart, L. K.

1997-11-01

An analytical method for determining amounts of cleavage-normal dissolution and cleavage-parallel shear movement that occurred between adjacent microlithons during crenulation cleavage seam formation within a deformed slate is developed for the progressive bulk inhomogeneous shortening (PBIS) mechanism of crenulation cleavage formation. The method utilises structural information obtained from samples where a diverging bed and vein are offset by a crenulation cleavage seam. Several samples analysed using this method produced ratios of relative, cleavage-parallel movement of microlithons to the material thickness removed by dissolution typically in the range of 1.1-3.4:1. The mean amount of solution shortening attributed to the formation of the cleavage seams examined is 24%. The results indicate that a relationship may exist between the width of microlithons and the amount of cleavage-parallel intermicrolithon-movement. The method presented here has the potential to help determine whether crenulation cleavage seams formed by the progressive bulk inhomogeneous shortening mechanism or by that involving cleavage-normal pressure solution alone.

Structurally Altered Hard Coal in the Areas of Tectonic Disturbances - An Initial Attempt at Classification

NASA Astrophysics Data System (ADS)

Godyń, Katarzyna

2016-09-01

As regards the exploitation of hard coal seams, the near-fault zones and faults themselves are considered to be particularly dangerous areas, which is due to a high probability of the occurrence of gasogeodynamic phenomena. Tectonic dislocations running across a seam have a destructive impact on coal. Degradation of the coal structure, particularly visible in the microscale, is reflected in the coal's strength or gas properties. Such "structurally altered" coal is characterized by the presence of numerous fracturings, crushed areas, or dislocations of some of its fragments, and sometimes even the total destruction of the original structure. The present paper provides a detailed analysis and description of near-fault coal obtained from selected seams of the Upper Silesian Coal Basin, completed due to the application of optical methods. Both the type and the degree of changes in the structure of such coal were identified. On this basis, the author attempted to systematize the nomenclature used in relation to selected Upper Silesian hard coal seams, which, in turn, resulted in a proposed classification of the "altered structures" of the near-fault coal.

Stability Criteria of Fullerene-like Nanoparticles: Comparing V₂O5 to Layered Metal Dichalcogenides and Dihalides.

PubMed

Levi, Roi; Bar-Sadan, Maya; Albu-Yaron, Ana; Popovitz-Biro, Ronit; Houben, Lothar; Prior, Yehiam; Tenne, Reshef

2010-08-18

Numerous examples of closed-cage nanostructures, such as nested fullerene-like nanoparticles and nanotubes, formed by the folding of materials with layered structure are known. These compounds include WS₂, NiCl₂, CdCl₂, Cs₂O, and recently V₂O₅. Layered materials, whose chemical bonds are highly ionic in character, possess relatively stiff layers, which cannot be evenly folded. Thus, stress-relief generally results in faceted nanostructures seamed by edge-defects. V₂O₅, is a metal oxide compound with a layered structure. The study of the seams in nearly perfect inorganic "fullerene-like" hollow V₂O 5 nanoparticles (NIF-V₂O₅) synthesized by pulsed laser ablation (PLA), is discussed in the present work. The relation between the formation mechanism and the seams between facets is examined. The formation mechanism of the NIF-V₂O 5 is discussed in comparison to fullerene-like structures of other layered materials, like IF structures of MoS₂, CdCl₂, and Cs₂O. The criteria for the perfect seaming of such hollow closed structures are highlighted.

Laser welding process in PP moulding parts: Evaluation of seam performance

NASA Astrophysics Data System (ADS)

Oliveira, N.; Pontes, A. J.

2015-12-01

The Polypropylene is one of the most versatile polymer materials used in the industry. Due to this versatility, it is possible to use it in different products. This material can also be mixed with several additives namely glass fiber, carbon nanotubes, etc. This compatibility with different additives allows also obtaining products with characteristics that goes from an impact absorber to an electricity conductor. When is necessary to join components in PP they could be welded through hot plate, ultrasonic weld and also by laser. This study had the objective of study the influence of several variables, capable of influence the final quality of the seam. In this case were studied variables of the injection molding process as mold temperature and cooling time. Was also studied laser welding variables and different materials. The results showed that the variables that have the most influence were mould temperature, laser velocity and laser diameter. The seams were analyzed using Optical Microscopy technique. The seams showed perfect contact between the materials analyzed, despite the high standard variation presented in the mechanical testes.

Low distortion laser welding of cylindrical components

NASA Astrophysics Data System (ADS)

Kittel, Sonja

2011-02-01

Automotive components are for the most part cylindrical and thus the weld seams are of radial shape. Radial weld seams are usually produced by starting at a point on the component's surface rotating the component resulting in an overlap zone at the start/end of the weld. In this research, it is shown that the component's distortion strongly depends on the overlap of weld start and end. A correlation between overlap zone and distortion is verified by an experimental study. In order to reduce distortion generated by the overlap zone a special optics is used which allows shaping the laser beam into a ring shape which is then focused on the cylindrical surface and produces a radial ring weld seam simultaneously by one laser pulse. In doing this, the overlap zone is eliminated and distortion can be reduced. Radial weld seams are applied on precision samples and distortion is measured after welding. The distortion of the precision samples is measured by a tactile measuring method and a comparison of the results of welding with the ring optics to reference welds is done.

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.

Ground penetrating radar coal measurements demonstration at the U.S. Bureau of Mines Research Center, Pittsburgh, Pennsylvania. Final report

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

Gardner, D.; Guerrier, J.; Martinez, M.

1994-01-04

In situ and near real-time measurements of coal seam thickness have been identified by industry as a highly desirable component of robotic mining systems. With it, a continuous mining machine can be guided close to the varying boundary of the seam while the cutting operation is underway. This provides the mining operation the ability to leave behind the high-sulfur, high-particulate coal which is concentrated near the seam boundary. The result is near total recovery of high quality coal resources, an increase in mining efficiency, and opportunities for improved safety through reduction in personnel in the most hazardous coal cutting areas.more » In situ, real-time coal seam measurements using the Special Technologies Laboratory (STL) ground penetrating radar (GPR) technology were shown feasible by a demonstration in a Utah coal mine on April 21, 1994. This report describes the October 18, 1994 in situ GPR measurements of coal seam thickness at the US Bureau of Mines (USBM) robotic mining testing laboratory. In this report, an overview of the measurements at the USBM Laboratory is given. It is followed by a description of the technical aspects of the STL frequency modulated-continuous wave (FM-CW) GPR system. Section 4 provides a detailed description of the USBM Laboratory measurements and the conditions under which they were taken. Section 5 offers conclusions and possibilities for future communications.« less

In situ capture gamma-ray analysis of coal in an oversize borehole

USGS Publications Warehouse

Mikesell, J.L.; Dotson, D.W.; Senftle, F.E.; Zych, R.S.; Koger, J.; Goldman, L.

1983-01-01

In situ capture gamma-ray analysis in a coal seam using a high resolution gamma-ray spectrometer in a close-fitting borehole has been reported previously. In order to check the accuracy of the method under adverse conditions, similar measurements were made by means of a small-diameter sonde in an oversize borehole in the Pittsburgh seam, Greene County, Pennsylvania. The hole was 5 times the diameter of the sonde, a ratio that substantially increased the contribution of water (hydrogen) to the total spectral count and reduced the size of the sample measured by the detector. The total natural count, the 40K,count, and the intensities of capture gamma rays from Si, Ca, H, and Al were determined as a function of depth above, through, and below the coal seam. From these logs, the depth and width of the coal seam and its partings were determined. Spectra were accumulated in the seam for 1 h periods by using neutron sources of different strengths. From the spectra obtained by means of several 252Cf neutron sources of different sizes, the ultimate elemental analysis and ash content were determined. The results were not as good as those obtained previously in a close-fitting borehole. However, the results did improve with successively larger source-to-detector distances, i.e.,as the count contribution due to hydrogen in the water decreased. It was concluded that in situ borehole analyses should be made in relatively close-fitting boreholes. ?? 1983.

The C. elegans embryonic fate specification factor EGL-18 (GATA) is reutilized downstream of Wnt signaling to maintain a population of larval progenitor cells.

PubMed

Gorrepati, Lakshmi; Eisenmann, David M

2015-01-01

In metazoans, stem cells in developing and adult tissues can divide asymmetrically to give rise to a daughter that differentiates and a daughter that retains the progenitor fate. Although the short-lived nematode C. elegans does not possess adult somatic stem cells, the lateral hypodermal seam cells behave in a similar manner: they divide once per larval stage to generate an anterior daughter that adopts a non-dividing differentiated fate and a posterior daughter that retains the seam fate and the ability to divide further. Wnt signaling pathway is known to regulate the asymmetry of these divisions and maintain the progenitor cell fate in one daughter, but how activation of the Wnt pathway accomplished this was unknown. We describe here our recent work that identified the GATA transcription factor EGL-18 as a downstream target of Wnt signaling necessary for maintenance of a progenitor population of larval seam cells. EGL-18 was previously shown to act in the initial specification of the seam cells in the embryo. Thus the acquisition of a Wnt-responsive cis-regulatory module allows an embryonic fate specification factor to be reutilized later in life downstream of a different regulator (Wnt signaling) to maintain a progenitor cell population. These results support the use of seam cell development in C. elegans as a simple model system for studying stem and progenitor cell biology.

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.

Probabilistic modelling and uncertainty analysis of flux and water balance changes in a regional aquifer system due to coal seam gas development.

PubMed

Sreekanth, J; Cui, Tao; Pickett, Trevor; Rassam, David; Gilfedder, Mat; Barrett, Damian

2018-09-01

Large scale development of coal seam gas (CSG) is occurring in many sedimentary basins around the world including Australia, where commercial production of CSG has started in the Surat and Bowen basins. CSG development often involves extraction of large volumes of water that results in depressurising aquifers that overlie and/or underlie the coal seams thus perturbing their flow regimes. This can potentially impact regional aquifer systems that are used for many purposes such as irrigation, and stock and domestic water. In this study, we adopt a probabilistic approach to quantify the depressurisation of the Gunnedah coal seams and how this impacts fluxes to, and from the overlying Great Artesian Basin (GAB) Pilliga Sandstone aquifer. The proposed method is suitable when effects of a new resource development activity on the regional groundwater balance needs to be assessed and account for large scale uncertainties in the groundwater flow system and proposed activity. The results indicated that the extraction of water and gas from the coal seam could potentially induce additional fluxes from the Pilliga Sandstone to the deeper formations due to lowering pressure heads in the coal seams. The median value of the rise in the maximum flux from the Pilliga Sandstone to the deeper formations is estimated to be 85ML/year, which is considered insignificant as it forms only about 0.29% of the Long Term Annual Average Extraction Limit of 30GL/year from the groundwater management area. The probabilistic simulation of the water balance components indicates only small changes being induced by CSG development that influence interactions of the Pilliga Sandstone with the overlying and underlying formations and with the surface water courses. The current analyses that quantified the potential maximum impacts of resource developments and how they influences the regional water balance, would greatly underpin future management decisions. Copyright © 2018 Elsevier B.V. All rights reserved.

Optimization of enhanced coal-bed methane recovery using numerical simulation

NASA Astrophysics Data System (ADS)

Perera, M. S. A.; Ranjith, P. G.; Ranathunga, A. S.; Koay, A. Y. J.; Zhao, J.; Choi, S. K.

2015-02-01

Although the enhanced coal-bed methane (ECBM) recovery process is one of the potential coal bed methane production enhancement techniques, the effectiveness of the process is greatly dependent on the seam and the injecting gas properties. This study has therefore aimed to obtain a comprehensive knowledge of all possible major ECBM process-enhancing techniques by developing a novel 3D numerical model by considering a typical coal seam using the COMET 3 reservoir simulator. Interestingly, according to the results of the model, the generally accepted concept that there is greater CBM (coal-bed methane) production enhancement from CO2 injection, compared to the traditional water removal technique, is true only for high CO2 injection pressures. Generally, the ECBM process can be accelerated by using increased CO2 injection pressures and reduced temperatures, which are mainly related to the coal seam pore space expansion and reduced CO2 adsorption capacity, respectively. The model shows the negative influences of increased coal seam depth and moisture content on ECBM process optimization due to the reduced pore space under these conditions. However, the injection pressure plays a dominant role in the process optimization. Although the addition of a small amount of N2 into the injecting CO2 can greatly enhance the methane production process, the safe N2 percentage in the injection gas should be carefully predetermined as it causes early breakthroughs in CO2 and N2 in the methane production well. An increased number of production wells may not have a significant influence on long-term CH4 production (50 years for the selected coal seam), although it significantly enhances short-term CH4 production (10 years for the selected coal seam). Interestingly, increasing the number of injection and production wells may have a negative influence on CBM production due to the coincidence of pressure contours created by each well and the mixing of injected CO2 with CH4.

"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.

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.

Coal-bed methane water effects on dill and essential oils

USDA-ARS?s Scientific Manuscript database

Pumping water from coal seams decreases the pressure in the seam and in turn releases trapped methane; this is the most common and economic way of methane extraction. The water that is pumped out is known as coal-bed methane water (CBMW), which is high in sodium and other salts. In past 25 years, th...

49 CFR 178.61 - Specification 4BW welded steel cylinders with electric-arc welded longitudinal seam.

Code of Federal Regulations, 2014 CFR

2014-10-01

.... Cylinders closed in by spinning process are not authorized. (b) Authorized steel. Steel used in the.... Cylinders must be manufactured using equipment and processes adequate to ensure that each cylinder produced... seams must be of the butt welded type. Welds must be made by a machine process including automatic feed...

49 CFR 178.61 - Specification 4BW welded steel cylinders with electric-arc welded longitudinal seam.

Code of Federal Regulations, 2013 CFR

2013-10-01

.... Cylinders closed in by spinning process are not authorized. (b) Authorized steel. Steel used in the.... Cylinders must be manufactured using equipment and processes adequate to ensure that each cylinder produced... seams must be of the butt welded type. Welds must be made by a machine process including automatic feed...

49 CFR 178.61 - Specification 4BW welded steel cylinders with electric-arc welded longitudinal seam.

Code of Federal Regulations, 2012 CFR

2012-10-01

.... Cylinders closed in by spinning process are not authorized. (b) Authorized steel. Steel used in the.... Cylinders must be manufactured using equipment and processes adequate to ensure that each cylinder produced... seams must be of the butt welded type. Welds must be made by a machine process including automatic feed...

Validation of the Social Exercise and Anxiety Measure (SEAM): Assessing fears, avoidance, and importance of social exercise

PubMed Central

Levinson, Cheri A.; Rodebaugh, Thomas L.; Menatti, Andrew R.; Weeks, Justin W.

2012-01-01

In two studies (N = 416; N = 118) examining responses from undergraduates, we developed the Social Exercise and Anxiety Measure (SEAM) and tested its factorial, convergent, and divergent validity. Our results demonstrate that the SEAM exhibits an excellent three factor structure consisting of the following subscales: Social Exercise Self-efficacy, Gym Avoidance, and Exercise Importance. In both studies, Social Exercise Self-efficacy correlated negatively and Gym Avoidance correlated positively with social interaction anxiety, fear of scrutiny, and fear of negative evaluation. Exercise Importance correlated positively with frequency of exercise and frequency of public exercise. Implications for the mental and physical health of individuals with high levels of social anxiety are discussed. PMID:24244069

Parallax-Robust Surveillance Video Stitching

PubMed Central

He, Botao; Yu, Shaohua

2015-01-01

This paper presents a parallax-robust video stitching technique for timely synchronized surveillance video. An efficient two-stage video stitching procedure is proposed in this paper to build wide Field-of-View (FOV) videos for surveillance applications. In the stitching model calculation stage, we develop a layered warping algorithm to align the background scenes, which is location-dependent and turned out to be more robust to parallax than the traditional global projective warping methods. On the selective seam updating stage, we propose a change-detection based optimal seam selection approach to avert ghosting and artifacts caused by moving foregrounds. Experimental results demonstrate that our procedure can efficiently stitch multi-view videos into a wide FOV video output without ghosting and noticeable seams. PMID:26712756

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.

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).

Mechanism of Rock Burst Occurrence in Specially Thick Coal Seam with Rock Parting

NASA Astrophysics Data System (ADS)

Wang, Jian-chao; Jiang, Fu-xing; Meng, Xiang-jun; Wang, Xu-you; Zhu, Si-tao; Feng, Yu

2016-05-01

Specially thick coal seam with complex construction, such as rock parting and alternative soft and hard coal, is called specially thick coal seam with rock parting (STCSRP), which easily leads to rock burst during mining. Based on the stress distribution of rock parting zone, this study investigated the mechanism, engineering discriminant conditions, prevention methods, and risk evaluation method of rock burst occurrence in STCSRP through setting up a mechanical model. The main conclusions of this study are as follows. (1) When the mining face moves closer to the rock parting zone, the original non-uniform stress of the rock parting zone and the advancing stress of the mining face are combined to intensify gradually the shearing action of coal near the mining face. When the shearing action reaches a certain degree, rock burst easily occurs near the mining face. (2) Rock burst occurrence in STCSRP is positively associated with mining depth, advancing stress concentration factor of the mining face, thickness of rock parting, bursting liability of coal, thickness ratio of rock parting to coal seam, and difference of elastic modulus between rock parting and coal, whereas negatively associated with shear strength. (3) Technologies of large-diameter drilling, coal seam water injection, and deep hole blasting can reduce advancing stress concentration factor, thickness of rock parting, and difference of elastic modulus between rock parting and coal to lower the risk of rock burst in STCSRP. (4) The research result was applied to evaluate and control the risk of rock burst occurrence in STCSRP.

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.

Vertical-Control Subsystem for Automatic Coal Mining

NASA Technical Reports Server (NTRS)

Griffiths, W. R.; Smirlock, M.; Aplin, J.; Fish, R. B.; Fish, D.

1984-01-01

Guidance and control system automatically positions cutting drums of double-ended longwall shearer so they follow coal seam. System determines location of upper interface between coal and shale and continuously adjusts cutting-drum positions, upward or downward, to track undulating interface. Objective to keep cutting edges as close as practicable to interface and thus extract as much coal as possible from seam.

16 CFR 1615.4 - Test procedure.

Code of Federal Regulations, 2010 CFR

2010-01-01

... three Samples meet all the test criteria of § 1615.3(b), accept the seam design. If one or more of the... additional Samples meet all the test criteria of § 1615.3(b) accept the seam design. If one or more of the... 16 Commercial Practices 2 2010-01-01 2010-01-01 false Test procedure. 1615.4 Section 1615.4...

16 CFR 1616.4 - Sampling and acceptance procedures.

Code of Federal Regulations, 2011 CFR

2011-01-01

... specimen to one of the three samples. Test each set of three samples and accept or reject each seam design... all the test criteria of § 1616.3(b), accept the seam design. If one or more of the three additional.... Test the sets of three samples and accept or reject the type of trim and design on the same basis as...

16 CFR 1616.4 - Sampling and acceptance procedures.

Code of Federal Regulations, 2012 CFR

2012-01-01

... specimen to one of the three samples. Test each set of three samples and accept or reject each seam design... all the test criteria of § 1616.3(b), accept the seam design. If one or more of the three additional.... Test the sets of three samples and accept or reject the type of trim and design on the same basis as...

16 CFR 1616.4 - Sampling and acceptance procedures.

Code of Federal Regulations, 2010 CFR

2010-01-01

... specimen to one of the three samples. Test each set of three samples and accept or reject each seam design... all the test criteria of § 1616.3(b), accept the seam design. If one or more of the three additional.... Test the sets of three samples and accept or reject the type of trim and design on the same basis as...

Thermo-Mechanical Processing in Friction Stir Welds

NASA Technical Reports Server (NTRS)

Schneider, J. A.; Nunes, A. C., Jr.

2002-01-01

In Friction Stir Welding (FSW) a rotating pin-tool inserted into a weld seam literally stirs the edges of the seam together. In this study, two flow paths are proposed that define the FWS zone. Studies using a longitudinal tungsten wire (0.0025 dia.) were used to visualize and document the material flow. The material flow path is described using a mathematical model.

77 FR 50166 - Petitions for Modification of Application of Existing Mandatory Safety Standards

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-20

... less than one shot per 10 feet to permit expanding cement to infiltrate the annulus between the casing... mineable coal seam will be perforated with one shot at the elevation of each coal seam above the lowest... detected. The record will be retained at the mine for one year. The petitioner asserts that the proposed...

Novel ultra-wideband (UWB) photonic generation through photodetection and cross-absorption modulation in a single electroabsorption modulator.

PubMed

Wu, Tsu-Hsiu; Wu, Jui-pin; Chiu, Yi-Jen

2010-02-15

We propose and demonstrate, by proof of concept, a novel method of ultra-wide band (UWB) photonic generation using photodetection and cross-absorption modulation (XAM) of multiple quantum wells (MQW) in a single short-terminated electroabsorption modulator (SEAM). As an optical pump pulse excite the MQWs of SEAM waveguide, the probe light pulse with the same polarity can be generated through XAM, simultaneously creating photocurrent pulse propagating along the waveguide. Using the short termination of SEAM accompanied by the delayed microwave line, the photocurrent pulse can be reversed in polarity and re-modulated the waveguide, forming a monocycle UWB optical pulse. An 89 ps cycle of monocycle pulse with 114% fractional bandwidth is obtained, where the electrical power spectrum centered at 4 GHz of frequency ranges from 0.1 GHz to 8 GHz for -10 dB drops. Meanwhile, the generation processing is also confirmed by observing the same cycle of monocycle electrical pulse from the photodetection of SEAM. The whole optical processing is performed inside a compact semiconductor device, suggesting the optoelectronic integration template has a potential for the application of UWB photonic generation.

Stability Criteria of Fullerene-like Nanoparticles: Comparing V2O5 to Layered Metal Dichalcogenides and Dihalides

PubMed Central

Levi, Roi; Bar-Sadan, Maya; Albu-Yaron, Ana; Popovitz-Biro, Ronit; Houben, Lothar; Prior, Yehiam; Tenne, Reshef

2010-01-01

Numerous examples of closed-cage nanostructures, such as nested fullerene-like nanoparticles and nanotubes, formed by the folding of materials with layered structure are known. These compounds include WS2, NiCl2, CdCl2, Cs2O, and recently V2O5. Layered materials, whose chemical bonds are highly ionic in character, possess relatively stiff layers, which cannot be evenly folded. Thus, stress-relief generally results in faceted nanostructures seamed by edge-defects. V2O5, is a metal oxide compound with a layered structure. The study of the seams in nearly perfect inorganic "fullerene-like" hollow V2O5 nanoparticles (NIF-V2O5) synthesized by pulsed laser ablation (PLA), is discussed in the present work. The relation between the formation mechanism and the seams between facets is examined. The formation mechanism of the NIF-V2O5 is discussed in comparison to fullerene-like structures of other layered materials, like IF structures of MoS2, CdCl2, and Cs2O. The criteria for the perfect seaming of such hollow closed structures are highlighted. PMID:28883335

Mechanisms of palatal epithelial seam disintegration by Transforming Growth Factor (TGF)-β3

PubMed Central

Ahmed, Shaheen; Liu, Chang-Chih; Nawshad, Ali

2007-01-01

TGFβ3 signaling initiates and completes sequential phases of cellular differentiation that is required for complete disintegration of the palatal medial edge seam, that progresses between 14 to 17 embryonic days in the murine system, which is necessary in establishing confluence of the palatal stroma. Understanding the cellular mechanism of palatal MES disintegration in response to TGFβ3 signaling will result in new approaches to defining the causes of cleft palate and other facial clefts that may result from failure of seam disintegration. We have isolated MES primary cells to study the details of MES disintegration mechanism by TGFβ3 during palate development using several biochemical and genetic approaches. Our results demonstrate a novel mechanism of MES disintegration where MES, independently yet sequentially, undergoes cell cycle arrest, cell migration and apoptosis to generate immaculate palatal confluency during palatogenesis in response to robust TGFβ3 signaling. The results contribute to a missing fundamental element to our base knowledge of the diverse roles of TGFβ3 in functional and morphological changes that MES undergo during palatal seam disintegration. We believe that our findings will lead to more effective treatment of facial clefting. PMID:17698055

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

Practical small-scale explosive seam welding

NASA Technical Reports Server (NTRS)

Bement, L. J.

1983-01-01

A small-scale explosive seam welding process has been developed that can significantly contribute to remote metal joining operations under hazardous or inaccessible conditions, such as nuclear reactor repair and assembly of structure in space. This paper describes this explosive seam welding process in terms of joining principles, variables, types of joints created, capabilities, and applications. Very small quantities of explosive in a ribbon configuration are used to create narrow (less than 0.5 inch), long-length, uniform, hermetically sealed joints that exhibit parent metal properties in a wide variety of metals, alloys, and combinations. The practicality of this process has been demonstrated by its current acceptance, as well as its capabilities that are superior in many applications to the universally accepted joining processes, such as mechanical fasteners, fusion and resistance welding, and adhesives.

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).

49 CFR 178.61 - Specification 4BW welded steel cylinders with electric-arc welded longitudinal seam.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 4BW cylinder is a welded type steel cylinder with a longitudinal electric-arc welded seam, a water... a maximum wall stress of 24,000 p.s.i. in the formula described in paragraph (f)(4) of this section... any case the minimum wall thickness must be such that the wall stress calculated by the formula listed...

49 CFR 178.61 - Specification 4BW welded steel cylinders with electric-arc welded longitudinal seam.

Code of Federal Regulations, 2010 CFR

2010-10-01

... DOT 4BW cylinder is a welded type steel cylinder with a longitudinal electric-arc welded seam, a water... a maximum wall stress of 24,000 p.s.i. in the formula described in paragraph (f)(4) of this section... any case the minimum wall thickness must be such that the wall stress calculated by the formula listed...

16 CFR § 1616.4 - Sampling and acceptance procedures.

Code of Federal Regulations, 2013 CFR

2013-01-01

... specimen to one of the three samples. Test each set of three samples and accept or reject each seam design... all the test criteria of § 1616.3(b), accept the seam design. If one or more of the three additional.... Test the sets of three samples and accept or reject the type of trim and design on the same basis as...

21 CFR 130.12 - General methods for water capacity and fill of containers.

Code of Federal Regulations, 2011 CFR

2011-04-01

... height of the double seam. (2) Measure the vertical distance from the top level of the container to the... or altering the height of the double seam. (2) Wash, dry, and weigh the empty container. (3) Fill the container with distilled water at 68 °F to 3/16 inch vertical distance below the top level of the container...

21 CFR 130.12 - General methods for water capacity and fill of containers.

Code of Federal Regulations, 2013 CFR

2013-04-01

... height of the double seam. (2) Measure the vertical distance from the top level of the container to the... or altering the height of the double seam. (2) Wash, dry, and weigh the empty container. (3) Fill the container with distilled water at 68 °F to 3/16 inch vertical distance below the top level of the container...

21 CFR 130.12 - General methods for water capacity and fill of containers.

Code of Federal Regulations, 2012 CFR

2012-04-01

... height of the double seam. (2) Measure the vertical distance from the top level of the container to the... or altering the height of the double seam. (2) Wash, dry, and weigh the empty container. (3) Fill the container with distilled water at 68 °F to 3/16 inch vertical distance below the top level of the container...

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.

[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.

Novel pre-treatment of zeolite materials for the removal of sodium ions: potential materials for coal seam gas co-produced wastewater.

PubMed

Santiago, Oscar; Walsh, Kerry; Kele, Ben; Gardner, Edward; Chapman, James

2016-01-01

Coal seam gas (CSG) is the extraction of methane gas that is desorbed from the coal seam and brought to the surface using a dewatering and depressurisation process within the saturated coalbed. The extracted water is often referred to as co-produced CSG water. In this study, co-produced water from the coal seam of the Bowen Basin (QLD, Australia) was characterised by high concentration levels of Na(+) (1156 mg/L), low concentrations of Ca(2+) (28.3 mg/L) and Mg(2+) (5.6 mg/L), high levels of salinity, which are expected to cause various environmental problems if released to land or waters. The potential treatment of co-produced water using locally sourced natural ion exchange (zeolite) material was assessed. The zeolite material was characterized for elemental composition and crystal structure. Natural, untreated zeolite demonstrated a capacity to adsorb Na(+) ions of 16.16 mEq/100 g, while a treated zeolite using NH4 (+) using a 1.0 M ammonium acetate (NH4C2H3O2) solution demonstrated an improved 136 % Na(+) capacity value of 38.28 mEq/100 g after 720 min of adsorption time. The theoretical exchange capacity of the natural zeolite was found to be 154 mEq/100 g. Reaction kinetics and diffusion models were used to determine the kinetic and diffusion parameters. Treated zeolite using a NH4 (+) pre-treatment represents an effective treatment to reduce Na(+) concentration in coal seam gas co-produced waters, supported by the measured and modelled kinetic rates and capacity.

Electrical Resistivity Tomography for coal fire mapping over Jharia coal field, India

NASA Astrophysics Data System (ADS)

Pal, S. K.; Kumar, S.; Bharti, A. K.; Pathak, V. K.; Kumar, R.

2016-12-01

Over the decades, coal fires are serious global concern posing grievous hazards to the valuable energy resources, local environments and human life. The coal seam and coal mine fires may be initiated due to improper mining activities, exothermic reactions, lighting, forest fire and other anthropic activities, which burn the coal and may continue underground for decades. The burning of concealed coal seams is a complex process involving numerous ill-defined parameters. Generally, the coal exhibits resistivity of 100 to 500Ωm at normal temperature conditions. During the pyrolysis process, at temperatures greater than 6500C coal became a good conductor with a resistivity of approximately 1 Ωm. The present study deals with the mapping of coal fire over Jharia coal field, India using Electrical Resistivity Tomography (ERT). A state-of-the-art 61-channel 64 electrode FlashRES-Universal ERT data acquisition system has been used for data acquisition in the field. The ERT data have been collected using Gradient array and processed in FlashRES Universal survey data checking program for removing noisy data. Then, filtered output data have been inverted using a 2.5D resistivity inversion program. Low resistivity anomalies over 80m-125m and 320m-390m along the profile are inferred to be active coal fire in seam- XVI at a depth of 25m -35m(Figure 1). High resistivity anomaly over 445m - 510m at a depth of 25m -35m has been delineated, due to void associated with complete combustion of seam- XVI coal, followed by char and ash formation resulting from the coal seam fire. Results prove the efficacy of the ERT study comprising Gradient array for coal fire mapping over, Jharia coal field, India.

A review of nickel toxicity to marine and estuarine tropical biota with particular reference to the South East Asian and Melanesian region.

PubMed

Gissi, Francesca; Stauber, Jennifer L; Binet, Monique T; Golding, Lisa A; Adams, Merrin S; Schlekat, Christian E; Garman, Emily R; Jolley, Dianne F

2016-11-01

The South East Asian Melanesian (SEAM) region contains the world's largest deposits of nickel lateritic ores. Environmental impacts may occur if mining operations are not adequately managed. Effects data for tropical ecosystems are required to assess risks of contaminant exposure and to derive water quality guidelines (WQG) to manage these risks. Currently, risk assessment tools and WQGs for the tropics are limited due to the sparse research on how contaminants impact tropical biota. As part of a larger project to develop appropriate risk assessment tools to ensure sustainable nickel production in SEAM, nickel effects data were required. The aim of this review was to compile data on the effects of nickel on tropical marine, estuarine, pelagic and benthic species, with a particular focus on SEAM. There were limited high quality chronic nickel toxicity data for tropical marine species, and even fewer for those relevant to SEAM. Of the data available, the most sensitive SEAM species to nickel were a sea urchin, copepod and anemone. There is a significant lack of high quality chronic data for several ecologically important taxonomic groups including cnidarians, molluscs, crustaceans, echinoderms, macroalgae and fish. No high quality chronic nickel toxicity data were available for estuarine waters or marine and estuarine sediments. The very sparse toxicity data for tropical species limits our ability to conduct robust ecological risk assessment and may require additional data generation or read-across from similar species in other databases (e.g. temperate) to fill data gaps. Recommendations on testing priorities to fill these data gaps are presented. Copyright © 2016 Elsevier Ltd. All rights reserved.

Convergence at the faces of development workings

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

Borisenko, A.A.

1977-07-01

Since 1963 we have been carrying out investigations in pits of the Pechora coalfield to establish the general laws of roof-floor convergence in the face areas of development workings and their role in gas bursts. We also considered how various methods of working on the seam influence the amount of type of convergence. The observations were made in 20 workings in five pits of Vorkutaugol Group, cut by cutter-loaders and by drilling and blasting at depths between 350 and 600 m; the cross-sectional areas of the workings ranged frm 3.7 to 12.0 m/sup 2/. The aggregated data on daily convergencemore » values was analyzed by the multiple correlation method with the aid of a computer. The aim of the analysis was to elucidate the influence of six factors on the daily convergence values: the depth below the surface, the corrected seam strength, the cross-sectional area of the working, the initial distance from the face to the measurement prop, the daily advance, and the thickness of the seam. The combined correlation coefficient was rather low - 0.49 with a reliability of 9.13. The greatest influence on the convergence values is exerted by the cross-sectional area and by the distance from the face (the partial correlation coefficients being 0.281 and 0.310, respectively), and lesser influences are exerted by the depth below the surface and by the corrected strength of the seam (partial correlationcoefficients 0.164 and 0.178); the influences of seam thickness and daily face advance are very slight. The multiple correlation results indicate that a very great influence is exerted by disregarded factors, among which the most important are undoubtedly the properties of the surrounding rocks.« less

Seam-weld quality of modern ERW/HFI line pipe

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

Groeneveld, T.P.; Barnes, C.R.

1991-09-01

This study was undertaken to determine whether the seam-weld quality of modern ERW (electric resistance-welded)/HFI (high-frequency induction) welded pipe has been improved and justifies more widespread use of this type of pipe in critical applications. Wider use of ERW/HFI line pipe in gas-transmission lines would be expected to reduce construction costs. Five recently produced, heavy wall pipes fabricated using high-frequency electric-resistance welding (ERW) processes to make the seam weld and one pipe fabricated using the high-frequency induction (HFI) welding process to make the seam weld were studied. Four of the pipes were Grade X-60, one was Grade X-65, and onemore » was Grade X-70. All of the pipes were produced from microalloyed, controlled-rolled steels, and the weld zones were post-weld normalized. Ultrasonic inspection of the seam welds in the six pipe sections evaluated revealed no indications of defects. The tensile properties of all of the weld zones exceeded the minimum specified yield strengths for the respective grades of pipe and all of the pipes exhibited ductile failures either in the weld zone or in the base metal. Five of the six pipes exhibited ductile failures either in the weld zone or in the base metal. Five of the six pipes exhibited relatively low 85% shear area transition temperatures and relatively high upper-shelf energy absorptions as determined with Charpy V-notch specimens. In addition, for two of the three joints of pipe for which the properties were determined at both ends of the pipe, the tensile and impact properties showed little variation from end-to-end. However, for the other joint of pipe, the impact properties varied substantially from one end to the other.« less

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.

Scanning electron acoustic microscopy of indentation-induced cracks and residual stresses in ceramics

NASA Technical Reports Server (NTRS)

Cantrell, John H.; Qian, Menglu; Ravichandran, M. V.; Knowles, K. M.

1990-01-01

The ability of scanning electron acoustic microscopy (SEAM) to characterize ceramic materials is assessed. SEAM images of Vickers indentations in SiC whisker-reinforced alumina clearly reveal not only the radial cracks, the length of which can be used to estimate the fracture toughness of the material, but also reveal strong contrast, interpreted as arising from the combined effects of lateral cracks and the residual stress field left in the SiC whisker-reinforced alumina by the indenter. The strong contrast is removed after the material is heat treated at 1000 C to relieve the residual stresses around the indentations. A comparison of these observations with SEAM and reflected polarized light observations of Vickers indentations in soda-lime glass both before and after heat treatment confirms the interpretation of the strong contrast.

The effect of axial external magnetic field on tungsten inert gas welding of magnesium alloy

NASA Astrophysics Data System (ADS)

Li, Caixia; Zhang, Xiaofeng; Wang, Jing

2018-04-01

The influences of axial external magnetic field on the microstructure and mechanical property of the AZ31 magnesium (Mg) alloy joints were studied. The microstructure of Mg alloy joint consisted of the weld seam, heat affected zone and base metal zone. The average grain size of weld seam welded with magnetic field is 39 μm, which is 38% smaller than that of the joint welded with absence of magnetic field. And the microhardness of weld seam increases with the help of magnetic field treatment, owing to the coarse grain refinement. With coil current of 2.0A, the maximum mechanical property of joint increases 6.7% to 255 MPa over the specimen without magnetic field treatment. Furthermore, fracture location is near heat affected area and the fracture surface is characterized with ductile fracture.

40 CFR Table 1 to Subpart Kkkk of... - Emission Limits for New or Reconstructed Affected Sources

Code of Federal Regulations, 2010 CFR

2010-07-01

... and two-piece draw and iron can body coating a. Two-piece beverage cans—all coatingsb. Two-piece food... seam stripes on food cans 1.48 (12.37). c. Nonaseptic side seam stripes on food cans 0.72 (5.96). d... Metal Cans Pt. 63, Subpt. KKKK, Table 1 Table 1 to Subpart KKKK of Part 63—Emission Limits for New or...

Novel Materials Design and Fabrication for Army Needs

DTIC Science & Technology

2012-11-01

Footwear (Dog Booties ). Each sub-project represented an Army need for improved materials and fabrication design. 1. REPORT DATE (DD-MM-YYYY) 4. TITLE...barrier seams, IOTV, patterns, stitchless seams, dog booties Dr. Christine W. Cole, Dr. Deborah K. Lickfield Clemson University Office of Sponsored...Improved OTV patterns, Textile-based options for Reduced Helmet Weight, and Canine Footwear (Dog Booties ). Each sub-project represented an Army need for

Permeability Prediction in Deep Coal Seam: A Case Study on the No. 3 Coal Seam of the Southern Qinshui Basin in China

PubMed Central

2013-01-01

The coal permeability is an important parameter in mine methane control and coal bed methane (CBM) exploitation, which determines the practicability of methane extraction. Permeability prediction in deep coal seam plays a significant role in evaluating the practicability of CBM exploitation. The coal permeability depends on the coal fractures controlled by strata stress, gas pressure, and strata temperature which change with depth. The effect of the strata stress, gas pressure, and strata temperature on the coal (the coal matrix and fracture) under triaxial stress and strain conditions was studied. Then we got the change of coal porosity with strata stress, gas pressure, and strata temperature and established a coal permeability model under tri-axial stress and strain conditions. The permeability of the No. 3 coal seam of the Southern Qinshui Basin in China was predicted, which is consistent with that tested in the field. The effect of the sorption swelling on porosity (permeability) firstly increases rapidly and then slowly with the increase of depth. However, the effect of thermal expansion and effective stress compression on porosity (permeability) increases linearly with the increase of depth. The most effective way to improve the permeability in exploiting CBM or extracting methane is to reduce the effective stress. PMID:24396293

Stylolitization as source of cement in Mississippian Salem Limestone, west-central Indiana

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

Finkel, E.A.; Wilkinson, B.H.

The Mississippian Salem Limestone of west-central Indiana is a homogeneous cross-bedded grainstone containing numerous stylolites with amplitudes ranging up to 25 cm. Petrographic and geochemical analyses of closely spaced samples from four 1-m thick stylolite-bounded units document spatial trends in grainstone texture and composition, which correlate with proximity to bounding solution seams. Textural data indicate that stylolitization was locally preceded by grain compaction and that seam solution preferentially occurred within layers where grain packing was tightest. Amount of cement largely corresponds to volume of available pore space, and remaining porosity varies inversely to stylolite proximity. Trace-element compositions demonstrate that intergranularmore » spar is enriched in Mn and depleted in Mg relative to grains, and suggest a significant contribution of carbonate cement to grainstone pores from bounding solution seams. Data on grainstone and stylolite insoluble contents indicate that stylolite amplitude records 43% of actual section shortening. On average, seam solution within the Salem Limestone could have provided no less than 47% and no more than 90% of the CaCO{sub 3}, Fe, and Mn mass now in grainstone pores as intergranular spar cement. As such, stylolitization has played an important role during burial diagenesis, porosity occlusion, and permeability reduction within this Mississippian grainstone sequence. 17 figs., 1 tab.« less

Characteristics of the Roof Behaviors and Mine Pressure Manifestations During the Mining of Steep Coal Seam

NASA Astrophysics Data System (ADS)

Hong-Sheng, Tu; Shi-Hao, Tu; Cun, Zhang; Lei, Zhang; Xiao-Gang, Zhang

2017-12-01

A steep seam similar simulation system was developed based on the geological conditions of a steep coal seam in the Xintie Coal Mine. Basing on similar simulation, together with theoretical analysis and field measurement, an in-depth study was conducted to characterize the fracture and stability of the roof of steep working face and calculate the width of the region backfilled with gangue in the goaf. The results showed that, as mining progressed, the immediate roof of the steep face fell upon the goaf and backfilled its lower part due to gravity. As a result, the roof in the lower part had higher stability than the roof in the upper part of the working face. The deformation and fracture of main roof mainly occurred in the upper part of the working face; the fractured main roof then formed a "voussoir beam" structure in the strata's dip direction, which was subjected to the slip- and deformation-induced instability. The stability analysis indicated that, when the dip angle increased, the rock masses had greater capacity to withstand slip-induced instability but smaller capacity to withstand deformation-induced instability. Finally, the field measurement of the forces exerted on the hydraulic supports proved the characteristics of the roof's behaviors during the mining of a steep seam.

Spatio-temporal evolution of apparent resistivity during coal-seam hydraulic flushing

NASA Astrophysics Data System (ADS)

Li, Dexing; Wang, Enyuan; Song, Dazhao; Qiu, Liming; Kong, Xiangguo

2018-06-01

Hydraulic flushing in gas predrainage is widely used, but the hydraulic-flushing effect is evaluated in a traditional way, by determining the desorption volume, moisture content, gas drainage rate and other conventional indices. To verify the rationality and feasibility of the multielectrode resistivity method in the evaluation of coal-seam hydraulic flushing and to research the spatio-temporal evolution of apparent resistivity during hydraulic flushing, a field test was conducted in 17# coal seam at Nuodong Mine, Guizhou. During hydraulic flushing, four stages were defined according to the variation in coal rock resistivity with time, namely, the preparation stage, the sharply decreasing stage, the rapidly increasing stage and the steady stage. The apparent resistivity of the coal rock mass is affected mainly by its own degree of fragmentation and flushing volume. A more serious rupture and a greater flushing volume yield a smaller apparent resistivity during the sharply decreasing stage and a higher resistivity during the stable stage. After three months of gas predrainage, the residual gas content and the gas pressure at different points in the expected affected area decrease below the critical value. Changes in the residual gas content and gas pressure at these points are consistent with the apparent resistivity, which validates the rationality and feasibility of the multielectrode resistivity method in evaluating coal-seam hydraulic flushing.

Structural pathway of regulated substrate transfer and threading through an Hsp100 disaggregase.

PubMed

Deville, Célia; Carroni, Marta; Franke, Kamila B; Topf, Maya; Bukau, Bernd; Mogk, Axel; Saibil, Helen R

2017-08-01

Refolding aggregated proteins is essential in combating cellular proteotoxic stress. Together with Hsp70, Hsp100 chaperones, including Escherichia coli ClpB, form a powerful disaggregation machine that threads aggregated polypeptides through the central pore of tandem adenosine triphosphatase (ATPase) rings. To visualize protein disaggregation, we determined cryo-electron microscopy structures of inactive and substrate-bound ClpB in the presence of adenosine 5'- O -(3-thiotriphosphate), revealing closed AAA+ rings with a pronounced seam. In the substrate-free state, a marked gradient of resolution, likely corresponding to mobility, spans across the AAA+ rings with a dynamic hotspot at the seam. On the seam side, the coiled-coil regulatory domains are locked in a horizontal, inactive orientation. On the opposite side, the regulatory domains are accessible for Hsp70 binding, substrate targeting, and activation. In the presence of the model substrate casein, the polypeptide threads through the entire pore channel and increased nucleotide occupancy correlates with higher ATPase activity. Substrate-induced domain displacements indicate a pathway of regulated substrate transfer from Hsp70 to the ClpB pore, inside which a spiral of loops contacts the substrate. The seam pore loops undergo marked displacements, along with ordering of the regulatory domains. These asymmetric movements suggest a mechanism for ATPase activation and substrate threading during disaggregation.

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

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.

COVERING THE SEAMS IN U.S. NATIONAL SECURITY BY APPLYING NETWORK AND TEAM ATTRIBUTES

DTIC Science & Technology

2017-04-06

Today, one such weakness is the seams that exist in the system . Organizational criteria like geography , functions, and responsibilities often create...establishment by the National Security Act of 1947, the modern U.S. national security system has evolved as a result of legislation, presidential preference...and because of changes in the U.S. and international security environments. With each evolution, the system has found ways to function in dealing

Coal Seam Methane Pressure as a Parameter Determining the Level of the Outburst Risk - Laboratory and in Situ Research / Ciśnienie Złożowe Jako Parametr Określający Stan Zagrożenia Wyrzutami Metanu I Skał - Badania Laboratoryjne I Kopalniane

NASA Astrophysics Data System (ADS)

Skoczylas, Norbert

2012-12-01

Scarcity of research focusing on the evaluation of the coal seam methane pressure as a parameter determining the outburst risk makes it difficult to assess the value for which the level of this risk increases considerably. It is obvious that, apart from the gas factor, the evaluation of the threat should also take into account the strength factor. The research presented in this paper attempted at estimating the level of the outburst risk on the basis of the coal seam methane pressure value and firmness of coal. In this work, the author seeks to present both the relevant laboratory research and the measurements carried out in mines.

Law of Strata Pressure Behavior in Shallow Coal Seam

NASA Astrophysics Data System (ADS)

Zhao, Jian; Liu, Leibin; Zheng, Zhiyang

2018-02-01

The law of strata pressure behavior in shallow coal seam is analyzed, according to the load data of Jinjie Coal Mine 31109 working face hydraulic supports. The first weighting distance of main roof is 80 m, and the periodic weighting distance of main roof is about 20 m. And according to the load data in the middle and both ends of the working face, the working resistance of hydraulic supports and the setting load are a bit small, so they couldn’t meet the needs of supporting roof. Then, the front abutment pressure of working face is analyzed by numerical simulation. It does not only explain the reason that the load is too big, but also explains the reason that the strata pressure behavior in shallow coal seam is serious. The length of undamaged main roof rock beam verifies the correctness of the periodic weighting distance.

Automatic pickup of arrival time of channel wave based on multi-channel constraints

NASA Astrophysics Data System (ADS)

Wang, Bao-Li

2018-03-01

Accurately detecting the arrival time of a channel wave in a coal seam is very important for in-seam seismic data processing. The arrival time greatly affects the accuracy of the channel wave inversion and the computed tomography (CT) result. However, because the signal-to-noise ratio of in-seam seismic data is reduced by the long wavelength and strong frequency dispersion, accurately timing the arrival of channel waves is extremely difficult. For this purpose, we propose a method that automatically picks up the arrival time of channel waves based on multi-channel constraints. We first estimate the Jaccard similarity coefficient of two ray paths, then apply it as a weight coefficient for stacking the multichannel dispersion spectra. The reasonableness and effectiveness of the proposed method is verified in an actual data application. Most importantly, the method increases the degree of automation and the pickup precision of the channel-wave arrival time.

Automatic weld torch guidance control system

NASA Technical Reports Server (NTRS)

Smaith, H. E.; Wall, W. A.; Burns, M. R., Jr.

1982-01-01

A highly reliable, fully digital, closed circuit television optical, type automatic weld seam tracking control system was developed. This automatic tracking equipment is used to reduce weld tooling costs and increase overall automatic welding reliability. The system utilizes a charge injection device digital camera which as 60,512 inidividual pixels as the light sensing elements. Through conventional scanning means, each pixel in the focal plane is sequentially scanned, the light level signal digitized, and an 8-bit word transmitted to scratch pad memory. From memory, the microprocessor performs an analysis of the digital signal and computes the tracking error. Lastly, the corrective signal is transmitted to a cross seam actuator digital drive motor controller to complete the closed loop, feedback, tracking system. This weld seam tracking control system is capable of a tracking accuracy of + or - 0.2 mm, or better. As configured, the system is applicable to square butt, V-groove, and lap joint weldments.

Crocoite: An unusual mode of occurence for lead in coal

USGS Publications Warehouse

Li, Z.; Moore, T.A.; Weaver, S.D.; Finkelman, R.B.

2001-01-01

What is believed to be a very unusual mode of occurrence for lead in coal has been identified as crocoite (PbCrO4). As part of a larger study on trace elements and mineralogy in the Cretaceous Main Seam in New Zealand, crocoite was found in raw coal samples within the lower part of the coal seam. X-ray diffraction (XRD) and bulk chemical data from a SEM equipped with an energy dispersive X-ray analyser (EDXA) have confirmed the identity of this mineral. This is apparently the first time that crocoite has been reported in coal. Crocoite usually occurs only in the oxidised zone of lead mineral deposits. The occurrence of this mineral in the Main Seam coal implies that the deposit was exposed to an oxidising environment at some stage, most likely after coalification. Published by Elsevier Science B.V.