Photoionization of sodium atoms and electron scattering from ionized sodium

NASA Technical Reports Server (NTRS)

Dasgupta, A.; Bhatia, A. K.

1985-01-01

The polarized-orbital method of Temkin (1957) is applied using polarized orbitals determined from Sternheimer's equation to compute the photoionization cross sections of Na atoms from threshold to about 60 eV. The approximations involved in the analysis are explained in detail; the explicit forms of the integrals and matrix expressions are given in appendices; and the results are presented in tables and graphs. Good agreement is found with the results of Chang and Kelly (1975), and the possibility that small amounts of molecular vapor in Na-photoionization experiments are responsible for the discrepancies between calculated and measured cross sections is considered.

Low-Earth orbit effects on organic composite materials flown on LDEF

NASA Technical Reports Server (NTRS)

George, Pete E.; Dursch, Harry W.

1993-01-01

Over 35 different types of organic matrix composites were flown as part of 11 different experiments onboard the NASA Long Duration Exposure Facility (LDEF) satellite. This materials and systems experiment satellite flew in low-earth orbit (LEO) for 69 months. For that period, the experiments were subjected to the LEO environment including atomic oxygen (AO), ultraviolet (UV) radiation, thermal cycling, microvacuum, meteoroid and space debris (M&D), and particle radiation. Since retrieval of the satellite in January of 1990, the principal experiment investigators have been deintegrating, examining, and testing the materials specimens flown. The most detrimental environmental effect on all organic matrix composites was material loss due to AO erosion. AO erosion of uncoated organic matrix composites (OMC) facing the satellite ram direction was responsible for significant mechanical property degradations. Also, thermal cycling-induced microcracking was observed in some nonunidirectional reinforced OMC's. Thermal cycling and outgassing caused significant but predictable dimensional changes as measured in situ on one experiment. Some metal and metal oxide-based coatings were found to be very effective at preventing AO erosion of OMC's. However, M&D impacts and coating fractures which compromised these coatings allowed AO erosion of the underlying OMC substrates. The findings for organic matrix composites flown on the LDEF are summarized and the LEO environmental factors, their effects, and the influence on space hardware design factors for LEO applications are identified.

A state interaction spin-orbit coupling density matrix renormalization group method

NASA Astrophysics Data System (ADS)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2016-06-01

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

Weight-lattice discretization of Weyl-orbit functions

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

Hrivnák, Jiří, E-mail: jiri.hrivnak@fjfi.cvut.cz, E-mail: walton@uleth.ca; Walton, Mark A., E-mail: jiri.hrivnak@fjfi.cvut.cz, E-mail: walton@uleth.ca

Weyl-orbit functions have been defined for each simple Lie algebra, and permit Fourier-like analysis on the fundamental region of the corresponding affine Weyl group. They have also been discretized, using a refinement of the coweight lattice, so that digitized data on the fundamental region can be Fourier-analyzed. The discretized orbit function has arguments that are redundant if related by the affine Weyl group, while its labels, the Weyl-orbit representatives, invoke the dual affine Weyl group. Here we discretize the orbit functions in a novel way, by using the weight lattice. A cleaner theory results with symmetry between the arguments andmore » labels of the discretized orbit functions. Orthogonality of the new discretized orbit functions is proved, and leads to the construction of unitary, symmetric matrices with Weyl-orbit-valued elements. For one type of orbit function, the matrix coincides with the Kac-Peterson modular S matrix, important for Wess-Zumino-Novikov-Witten conformal field theory.« less

Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

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

Roemelt, Michael, E-mail: michael.roemelt@theochem.rub.de

Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctionsmore » are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.« less

Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function.

PubMed

Poelmans, Ward; Van Raemdonck, Mario; Verstichel, Brecht; De Baerdemacker, Stijn; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E; Alcoba, Diego R; Bultinck, Patrick; Van Neck, Dimitri

2015-09-08

We perform a direct variational determination of the second-order (two-particle) density matrix corresponding to a many-electron system, under a restricted set of the two-index N-representability P-, Q-, and G-conditions. In addition, we impose a set of necessary constraints that the two-particle density matrix must be derivable from a doubly occupied many-electron wave function, i.e., a singlet wave function for which the Slater determinant decomposition only contains determinants in which spatial orbitals are doubly occupied. We rederive the two-index N-representability conditions first found by Weinhold and Wilson and apply them to various benchmark systems (linear hydrogen chains, He, N2, and CN(-)). This work is motivated by the fact that a doubly occupied many-electron wave function captures in many cases the bulk of the static correlation. Compared to the general case, the structure of doubly occupied two-particle density matrices causes the associate semidefinite program to have a very favorable scaling as L(3), where L is the number of spatial orbitals. Since the doubly occupied Hilbert space depends on the choice of the orbitals, variational calculation steps of the two-particle density matrix are interspersed with orbital-optimization steps (based on Jacobi rotations in the space of the spatial orbitals). We also point to the importance of symmetry breaking of the orbitals when performing calculations in a doubly occupied framework.

Fermi Surface of Sr_{2}RuO_{4}: Spin-Orbit and Anisotropic Coulomb Interaction Effects.

PubMed

Zhang, Guoren; Gorelov, Evgeny; Sarvestani, Esmaeel; Pavarini, Eva

2016-03-11

The topology of the Fermi surface of Sr_{2}RuO_{4} is well described by local-density approximation calculations with spin-orbit interaction, but the relative size of its different sheets is not. By accounting for many-body effects via dynamical mean-field theory, we show that the standard isotropic Coulomb interaction alone worsens or does not correct this discrepancy. In order to reproduce experiments, it is essential to account for the Coulomb anisotropy. The latter is small but has strong effects; it competes with the Coulomb-enhanced spin-orbit coupling and the isotropic Coulomb term in determining the Fermi surface shape. Its effects are likely sizable in other correlated multiorbital systems. In addition, we find that the low-energy self-energy matrix-responsible for the reshaping of the Fermi surface-sizably differs from the static Hartree-Fock limit. Finally, we find a strong spin-orbital entanglement; this supports the view that the conventional description of Cooper pairs via factorized spin and orbital part might not apply to Sr_{2}RuO_{4}.

Coulomb matrix elements in multi-orbital Hubbard models.

PubMed

Bünemann, Jörg; Gebhard, Florian

2017-04-26

Coulomb matrix elements are needed in all studies in solid-state theory that are based on Hubbard-type multi-orbital models. Due to symmetries, the matrix elements are not independent. We determine a set of independent Coulomb parameters for a d-shell and an f-shell and all point groups with up to 16 elements (O h , O, T d , T h , D 6h , and D 4h ). Furthermore, we express all other matrix elements as a function of the independent Coulomb parameters. Apart from the solution of the general point-group problem we investigate in detail the spherical approximation and first-order corrections to the spherical approximation.

Intermediate-band photosensitive device with quantum dots having tunneling barrier embedded in organic matrix

DOEpatents

Forrest, Stephen R.

2008-08-19

A plurality of quantum dots each have a shell. The quantum dots are embedded in an organic matrix. At least the quantum dots and the organic matrix are photoconductive semiconductors. The shell of each quantum dot is arranged as a tunneling barrier to require a charge carrier (an electron or a hole) at a base of the tunneling barrier in the organic matrix to perform quantum mechanical tunneling to reach the respective quantum dot. A first quantum state in each quantum dot is between a lowest unoccupied molecular orbital (LUMO) and a highest occupied molecular orbital (HOMO) of the organic matrix. Wave functions of the first quantum state of the plurality of quantum dots may overlap to form an intermediate band.

Introduction to Computational Chemistry: Teaching Hu¨ckel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization

ERIC Educational Resources Information Center

Litofsky, Joshua; Viswanathan, Rama

2015-01-01

Matrix diagonalization, the key technique at the heart of modern computational chemistry for the numerical solution of the Schrödinger equation, can be easily introduced in the physical chemistry curriculum in a pedagogical context using simple Hückel molecular orbital theory for p bonding in molecules. We present details and results of…

A state interaction spin-orbit coupling density matrix renormalization group method

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

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe{submore » 2}S{sub 2}(SCH{sub 3}){sub 4}]{sup 3−}, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.« less

User and technical documentation

NASA Astrophysics Data System (ADS)

1988-09-01

The program LIBRATE calculates velocities for trajectories from low earth orbit (LEO) to four of the five libration points (L2, L3, L4, and L5), and from low lunar orbit (LLO) to libration points L1 and L2. The flight to be analyzed departs from a circular orbit of any altitude and inclination about the Earth or Moon and finishes in a circular orbit about the Earth at the desired libration point within a specified flight time. This program produces a matrix of the delta V's needed to complete the desired flight. The user specifies the departure orbit, and the maximum flight time. A matrix is then developed with 10 inclinations, ranging from 0 to 90 degrees, forming the columns, and 19 possible flight times, ranging from the flight time (input) to 36 hours less than the input value, in decrements of 2 hours, forming the rows. This matrix is presented in three different reports including the total delta V's, and both of the delta V components discussed. The input required from the user to define the flight is discussed. The contents of the three reports that are produced as outputs are also described. The instructions are also included which are needed to execute the program.

Implementation of the SU(2) Hamiltonian Symmetry for the DMRG Algorithm

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

Alvarez, Gonzalo

2012-01-01

In the Density Matrix Renormalization Group (DMRG) algorithm (White, 1992, 1993) and Hamiltonian symmetries play an important role. Using symmetries, the matrix representation of the Hamiltonian can be blocked. Diagonalizing each matrix block is more efficient than diagonalizing the original matrix. This paper explains how the the DMRG++ code (Alvarez, 2009) has been extended to handle the non-local SU(2) symmetry in a model independent way. Improvements in CPU times compared to runs with only local symmetries are discussed for the one-orbital Hubbard model, and for a two-orbital Hubbard model for iron-based superconductors. The computational bottleneck of the algorithm and themore » use of shared memory parallelization are also addressed.« less

Symmetry properties of the configuration interaction space in relation to one- and two-particle operators: The splitting theorem

NASA Astrophysics Data System (ADS)

Živković, Tomislav P.

1984-09-01

The configuration interaction (CI) space Xn built upon n electrons moving over 2n orthonormalized orbitals χi is considered. It is shown that the space Xn splits into two complementary subspaces X+n and X-n having special properties: each state Ψ+∈X+n and Ψ-∈X-n is ``alternantlike'' in the sense that it has a uniform charge density distribution over all orbitals χi and vanishing bond-orders between all orbitals of the same parity. In addition, matrix elements Γ(ij;kl) of a two-particle density matrix vanish whenever four distinct orbitals are involved and there is an odd number of orbitals of the same parity. Further, Γ(ij;lj)=γ(il)/4 ( j≠i,l), whenever (i) and (l) are of different parity. This last relation shows the connection between a two-particle (Γ) and a one-particle (γ) density matrix. ``Elementary'' alternant and antialternant operators are identified. These operators connect either only the states in the same subspace, or only the states in different subspaces, and each one- and two-particle symmetric operator can be represented by their linear combination. Alternant Hamiltonians, which can be represented as linear combinations of elementary alternant operators, have alternantlike eigenstates. It is also shown that each symmetric Hamiltonian possessing alternantlike eigenstates can be represented as such a linear combination. In particular, the PPP Hamiltonian describing an alternant hydrocarbon system is such a case. Complementary subspaces X+n and X-n can be explicitly constructed using the so-called regular resonance structures (RRS's) which are normalized determinants containing mutually disjunct bond orbitals. Expressions for the derivation of matrix elements of one- and two-particle operators between different RRS's are also derived.

The application of nonlinear programming and collocation to optimal aeroassisted orbital transfers

NASA Astrophysics Data System (ADS)

Shi, Y. Y.; Nelson, R. L.; Young, D. H.; Gill, P. E.; Murray, W.; Saunders, M. A.

1992-01-01

Sequential quadratic programming (SQP) and collocation of the differential equations of motion were applied to optimal aeroassisted orbital transfers. The Optimal Trajectory by Implicit Simulation (OTIS) computer program codes with updated nonlinear programming code (NZSOL) were used as a testbed for the SQP nonlinear programming (NLP) algorithms. The state-of-the-art sparse SQP method is considered to be effective for solving large problems with a sparse matrix. Sparse optimizers are characterized in terms of memory requirements and computational efficiency. For the OTIS problems, less than 10 percent of the Jacobian matrix elements are nonzero. The SQP method encompasses two phases: finding an initial feasible point by minimizing the sum of infeasibilities and minimizing the quadratic objective function within the feasible region. The orbital transfer problem under consideration involves the transfer from a high energy orbit to a low energy orbit.

Marking Tests to Certify Part Identification Processes for Use in Low Earth Orbit

NASA Technical Reports Server (NTRS)

Roxby, D. L.

2015-01-01

The primary purpose for the MISSE marking tests was to define Data Matrix symbol marking processes that will remain readable after exposure to Low Earth Orbit environments. A wide range of different Data Matrix symbol marking processes and materials, including some still under development, were evaluated. The samples flown on MISSE 1 and 2 were in orbit for 3 years and 348 days, MISSE 3 and 4 were in orbit for 1 year and 15 days, MISSE 6 was in orbit for 1 year and 130 days, and MISSE 8 was in orbit for 2 years and 55 days. The initial MISSE marking tests clearly reflected that intrusive marking processes can be successfully used for this purpose. All of the intrusive marking processes tested exceeded program expectations and met 100 percent of the principle investigators objectives. However, subsequent tests demonstrated that some additive marking processes will also satisfy the requirements. This was an unexpected result.

Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries.

PubMed

Sun, Qiming; Chan, Garnet Kin-Lic

2014-09-09

Motivated by recent work in density matrix embedding theory, we define exact link orbitals that capture all quantum mechanical (QM) effects across arbitrary quantum mechanics/molecular mechanics (QM/MM) boundaries. Exact link orbitals are rigorously defined from the full QM solution, and their number is equal to the number of orbitals in the primary QM region. Truncating the exact set yields a smaller set of link orbitals optimal with respect to reproducing the primary region density matrix. We use the optimal link orbitals to obtain insight into the limits of QM/MM boundary treatments. We further analyze the popular general hybrid orbital (GHO) QM/MM boundary across a test suite of molecules. We find that GHOs are often good proxies for the most important optimal link orbital, although there is little detailed correlation between the detailed GHO composition and optimal link orbital valence weights. The optimal theory shows that anions and cations cannot be described by a single link orbital. However, expanding to include the second most important optimal link orbital in the boundary recovers an accurate description. The second optimal link orbital takes the chemically intuitive form of a donor or acceptor orbital for charge redistribution, suggesting that optimal link orbitals can be used as interpretative tools for electron transfer. We further find that two optimal link orbitals are also sufficient for boundaries that cut across double bonds. Finally, we suggest how to construct "approximately" optimal link orbitals for practical QM/MM calculations.

Orbit covariance propagation via quadratic-order state transition matrix in curvilinear coordinates

NASA Astrophysics Data System (ADS)

Hernando-Ayuso, Javier; Bombardelli, Claudio

2017-09-01

In this paper, an analytical second-order state transition matrix (STM) for relative motion in curvilinear coordinates is presented and applied to the problem of orbit uncertainty propagation in nearly circular orbits (eccentricity smaller than 0.1). The matrix is obtained by linearization around a second-order analytical approximation of the relative motion recently proposed by one of the authors and can be seen as a second-order extension of the curvilinear Clohessy-Wiltshire (C-W) solution. The accuracy of the uncertainty propagation is assessed by comparison with numerical results based on Monte Carlo propagation of a high-fidelity model including geopotential and third-body perturbations. Results show that the proposed STM can greatly improve the accuracy of the predicted relative state: the average error is found to be at least one order of magnitude smaller compared to the curvilinear C-W solution. In addition, the effect of environmental perturbations on the uncertainty propagation is shown to be negligible up to several revolutions in the geostationary region and for a few revolutions in low Earth orbit in the worst case.

Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study.

PubMed

Theophilou, Iris; Lathiotakis, Nektarios N; Helbig, Nicole

2018-03-21

We investigate the structure of the one-body reduced density matrix of three electron systems, i.e., doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we use configuration interaction (CI) expansions of the exact wave function in Slater determinants built from natural orbitals in a finite dimensional Hilbert space. With the exception of maximally polarized systems, the natural orbitals of spin eigenstates are generally spin dependent, i.e., the spatial parts of the up and down natural orbitals form two different sets. A measure to quantify this spin dependence is introduced and it is shown that it varies by several orders of magnitude depending on the system. We also study the ordering issue of the spin-dependent occupation numbers which has practical implications in reduced density matrix functional theory minimization schemes, when generalized Pauli constraints (GPCs) are imposed and in the form of the CI expansion in terms of the natural orbitals. Finally, we discuss the aforementioned CI expansion when there are GPCs that are almost "pinned."

Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory.

PubMed

Yanai, Takeshi; Kurashige, Yuki; Neuscamman, Eric; Chan, Garnet Kin-Lic

2010-01-14

We describe the joint application of the density matrix renormalization group and canonical transformation theory to multireference quantum chemistry. The density matrix renormalization group provides the ability to describe static correlation in large active spaces, while the canonical transformation theory provides a high-order description of the dynamic correlation effects. We demonstrate the joint theory in two benchmark systems designed to test the dynamic and static correlation capabilities of the methods, namely, (i) total correlation energies in long polyenes and (ii) the isomerization curve of the [Cu(2)O(2)](2+) core. The largest complete active spaces and atomic orbital basis sets treated by the joint DMRG-CT theory in these systems correspond to a (24e,24o) active space and 268 atomic orbitals in the polyenes and a (28e,32o) active space and 278 atomic orbitals in [Cu(2)O(2)](2+).

Density-functional expansion methods: Grand challenges.

PubMed

Giese, Timothy J; York, Darrin M

2012-03-01

We discuss the source of errors in semiempirical density functional expansion (VE) methods. In particular, we show that VE methods are capable of well-reproducing their standard Kohn-Sham density functional method counterparts, but suffer from large errors upon using one or more of these approximations: the limited size of the atomic orbital basis, the Slater monopole auxiliary basis description of the response density, and the one- and two-body treatment of the core-Hamiltonian matrix elements. In the process of discussing these approximations and highlighting their symptoms, we introduce a new model that supplements the second-order density-functional tight-binding model with a self-consistent charge-dependent chemical potential equalization correction; we review our recently reported method for generalizing the auxiliary basis description of the atomic orbital response density; and we decompose the first-order potential into a summation of additive atomic components and many-body corrections, and from this examination, we provide new insights and preliminary results that motivate and inspire new approximate treatments of the core-Hamiltonian.

Influence of electron radiation and temperature on the cyclic, matrix dominated response of graphite-epoxy

NASA Technical Reports Server (NTRS)

Reed, Susan M.; Herakovich, Carl T.; Sykes, George F., Jr.

1987-01-01

The effects of electron radiation and elevated temperature on the matrix-dominated cyclic response of standard T300/934 and a chemically modified T300/934 graphite-epoxy are characterized. Both materials were subjected to 1.0 x 10 to the 10th rads of 1.0 MeV electron irradiation, under vacuum, to simulate 30 years in geosynchronous orbit. Cyclic tests were performed at room temperature and elevated temperature (121 C) on 4-ply unidirectional laminates to characterize the effects associated with irradiation and elevated temperature. Both materials exhibited energy dissipation in their response at elevated temperature. The irradiated modified material also exhibited energy dissipation at room temperature. The combination of elevated temperature and irradiation resulted in the most severe effects in the form of lower proportional limits, and greater energy dissipation. Dynamic-mechanical analysis demonstrated that the glass transition temperature, T(g), of the standard material was lowered 39 C by irradiation, wereas the T(g) of the modified material was lowered 28 C by irradiation. Thermomechanical analysis showed the occurrence of volatile products generated upon heating of the irradiated materials.

Space Based Satellite Tracking and Characterization Utilizing Non-Imaging Passive Sensors

DTIC Science & Technology

2008-03-01

vary from only slightly here. The classical orbital elements are: a - The Semimajor Axis e - Eccentricity i - Inclination Ω - Right Ascension of the...Eccentricity . . . . . . . . . . . . . . . . . . . . . . . . . . 7 ~h Axis normal to orbital plane . . . . . . . . . . . . . . . . . 7 Ω Right ascension of...transistion matrix . . . . . . . . . . . . . . . . . . . 27 i Orbital inclination . . . . . . . . . . . . . . . . . . . . . . 28 Ẑ Unit vector in ECI frame

A Detailed Derivation of Gaussian Orbital-Based Matrix Elements in Electron Structure Calculations

ERIC Educational Resources Information Center

Petersson, T.; Hellsing, B.

2010-01-01

A detailed derivation of analytic solutions is presented for overlap, kinetic, nuclear attraction and electron repulsion integrals involving Cartesian Gaussian-type orbitals. It is demonstrated how s-type orbitals can be used to evaluate integrals with higher angular momentum via the properties of Hermite polynomials and differentiation with…

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

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

Kaushal, Nitin; Herbrych, Jacek W.; Nocera, Alberto

Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t 2g) 4 sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard U and spin-orbit coupling λ, at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the dynamical mean-field theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase tomore » an excitonic insulator with increasing λ at intermediate U. In the strong U coupling limit, we find a nonmagnetic insulator with an effective angular momentum <(J eff) 2>≠0 near the excitonic phase, smoothly connected to the <(J eff) 2>=0 regime. In conclusion, we also provide a list of quasi-one-dimensional materials where the physics discussed in this paper could be realized.« less

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

NASA Astrophysics Data System (ADS)

Kaushal, Nitin; Herbrych, Jacek; Nocera, Alberto; Alvarez, Gonzalo; Moreo, Adriana; Reboredo, F. A.; Dagotto, Elbio

2017-10-01

Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t2g) 4 sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard U and spin-orbit coupling λ , at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the dynamical mean-field theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase to an excitonic insulator with increasing λ at intermediate U . In the strong U coupling limit, we find a nonmagnetic insulator with an effective angular momentum 〈(Jeff)2〉≠0 near the excitonic phase, smoothly connected to the 〈(Jeff)2〉=0 regime. We also provide a list of quasi-one-dimensional materials where the physics discussed in this paper could be realized.

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

DOE PAGES

Kaushal, Nitin; Herbrych, Jacek W.; Nocera, Alberto; ...

2017-10-09

Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t 2g) 4 sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard U and spin-orbit coupling λ, at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the dynamical mean-field theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase tomore » an excitonic insulator with increasing λ at intermediate U. In the strong U coupling limit, we find a nonmagnetic insulator with an effective angular momentum <(J eff) 2>≠0 near the excitonic phase, smoothly connected to the <(J eff) 2>=0 regime. In conclusion, we also provide a list of quasi-one-dimensional materials where the physics discussed in this paper could be realized.« less

Integration of Libration Point Orbit Dynamics into a Universal 3-D Autonomous Formation Flying Algorithm

NASA Technical Reports Server (NTRS)

Folta, David; Bauer, Frank H. (Technical Monitor)

2001-01-01

The autonomous formation flying control algorithm developed by the Goddard Space Flight Center (GSFC) for the New Millennium Program (NMP) Earth Observing-1 (EO-1) mission is investigated for applicability to libration point orbit formations. In the EO-1 formation-flying algorithm, control is accomplished via linearization about a reference transfer orbit with a state transition matrix (STM) computed from state inputs. The effect of libration point orbit dynamics on this algorithm architecture is explored via computation of STMs using the flight proven code, a monodromy matrix developed from a N-body model of a libration orbit, and a standard STM developed from the gravitational and coriolis effects as measured at the libration point. A comparison of formation flying Delta-Vs calculated from these methods is made to a standard linear quadratic regulator (LQR) method. The universal 3-D approach is optimal in the sense that it can be accommodated as an open-loop or closed-loop control using only state information.

Empirical Monod-Beuneu relation of spin relaxation revisited for elemental metals

NASA Astrophysics Data System (ADS)

Szolnoki, L.; Kiss, A.; Forró, L.; Simon, F.

2014-03-01

Monod and Beuneu [P. Monod and F. Beuneu, Phys. Rev. B 19, 911 (1979), 10.1103/PhysRevB.19.911] established the validity of the Elliott-Yafet theory for elemental metals through correlating the experimental electron spin resonance linewidth with the so-called spin-orbit admixture coefficients and the momentum-relaxation theory. The spin-orbit admixture coefficients data were based on atomic spin-orbit splitting. We highlight two shortcomings of the previous description: (i) the momentum-relaxation involves the Debye temperature and the electron-phonon coupling whose variation among the elemental metals was neglected, (ii) the Elliott-Yafet theory involves matrix elements of the spin-orbit coupling (SOC), which are however not identical to the SOC induced energy splitting of the atomic levels, even though the two have similar magnitudes. We obtain the empirical spin-orbit admixture parameters for the alkali metals by considering the proper description of the momentum relaxation theory. In addition we present a model calculation, which highlights the difference between the SOC matrix element and energy splitting.

Development of a Response Surface Thermal Model for Orion Mated to the International Space Station

NASA Technical Reports Server (NTRS)

Miller, Stephen W.; Meier, Eric J.

2010-01-01

A study was performed to determine if a Design of Experiments (DOE)/Response Surface Methodology could be applied to on-orbit thermal analysis and produce a set of Response Surface Equations (RSE) that accurately predict vehicle temperatures. The study used an integrated thermal model of the International Space Station and the Orion Outer mold line model. Five separate factors were identified for study: yaw, pitch, roll, beta angle, and the environmental parameters. Twenty external Orion temperatures were selected as the responses. A DOE case matrix of 110 runs was developed. The data from these cases were analyzed to produce an RSE for each of the temperature responses. The initial agreement between the engineering data and the RSE predictions was encouraging, although many RSEs had large uncertainties on their predictions. Fourteen verification cases were developed to test the predictive powers of the RSEs. The verification showed mixed results with some RSE predicting temperatures matching the engineering data within the uncertainty bands, while others had very large errors. While this study to not irrefutably prove that the DOE/RSM approach can be applied to on-orbit thermal analysis, it does demonstrate that technique has the potential to predict temperatures. Additional work is needed to better identify the cases needed to produce the RSEs

Linear-response time-dependent density-functional theory with pairing fields.

PubMed

Peng, Degao; van Aggelen, Helen; Yang, Yang; Yang, Weitao

2014-05-14

Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)] and N ± 2 excitation energies [Y. Yang, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 224105 (2013)]. So far Hartree-Fock and approximated density-functional orbitals have been utilized to evaluate the pp-RPA equation. In this paper, to further explore the fundamentals and the potential use of pairing matrix dependent functionals, we present the linear-response time-dependent density-functional theory with pairing fields with both adiabatic and frequency-dependent kernels. This theory is related to the density-functional theory and time-dependent density-functional theory for superconductors, but is applied to normal non-superconducting systems for our purpose. Due to the lack of the proof of the one-to-one mapping between the pairing matrix and the pairing field for time-dependent systems, the linear-response theory is established based on the representability assumption of the pairing matrix. The linear response theory justifies the use of approximated density-functionals in the pp-RPA equation. This work sets the fundamentals for future density-functional development to enhance the description of ground state correlation energies and N ± 2 excitation energies.

The time-dependent response of 3- and 5-layer sandwich beams

NASA Technical Reports Server (NTRS)

Hyer, M. W.; Oleksuk, L. S. S.; Bowles, D. E.

1992-01-01

Simple sandwich beam models have been developed to study the effect of the time-dependent constitutive properties of fiber-reinforced polymer matrix composites, considered for use in orbiting precision segmented reflectors, on the overall deformations. The 3- and 5-layer beam models include layers representing the face sheets, the core, and the adhesive. The static elastic deformation response of the sandwich beam models to a midspan point load is studied using the principle of stationary potential energy. In addition to quantitative conclusions, several assumptions are discussed which simplify the analysis for the case of more complicated material models. It is shown that the simple three-layer model is sufficient in many situations.

Evaluation of orbits with incomplete knowledge of the mathematical expectancy and the matrix of covariation of errors

NASA Technical Reports Server (NTRS)

Bakhshiyan, B. T.; Nazirov, R. R.; Elyasberg, P. E.

1980-01-01

The problem of selecting the optimal algorithm of filtration and the optimal composition of the measurements is examined assuming that the precise values of the mathematical expectancy and the matrix of covariation of errors are unknown. It is demonstrated that the optimal algorithm of filtration may be utilized for making some parameters more precise (for example, the parameters of the gravitational fields) after preliminary determination of the elements of the orbit by a simpler method of processing (for example, the method of least squares).

Measuring qutrit-qutrit entanglement of orbital angular momentum states of an atomic ensemble and a photon.

PubMed

Inoue, R; Yonehara, T; Miyamoto, Y; Koashi, M; Kozuma, M

2009-09-11

Three-dimensional entanglement of orbital angular momentum states of an atomic qutrit and a single photon qutrit has been observed. Their full state was reconstructed using quantum state tomography. The fidelity to the maximally entangled state of Schmidt rank 3 exceeds the threshold 2/3. This result confirms that the density matrix cannot be decomposed into an ensemble of pure states of Schmidt rank 1 or 2. That is, the Schmidt number of the density matrix must be equal to or greater than 3.

Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs.

PubMed

Losilla, Sergio A; Watson, Mark A; Aspuru-Guzik, Alán; Sundholm, Dage

2015-05-12

We present a GPGPU implementation of the construction of the Fock matrix in the molecular orbital basis using the fully numerical, grid-based bubbles representation. For a test set of molecules containing up to 90 electrons, the total Hartree-Fock energies obtained from reference GTO-based calculations are reproduced within 10(-4) Eh to 10(-8) Eh for most of the molecules studied. Despite the very large number of arithmetic operations involved, the high performance obtained made the calculations possible on a single Nvidia Tesla K40 GPGPU card.

Suppression of TGF-β pathway by pirfenidone decreases extracellular matrix deposition in ocular fibroblasts in vitro.

PubMed

Stahnke, Thomas; Kowtharapu, Bhavani S; Stachs, Oliver; Schmitz, Klaus-Peter; Wurm, Johannes; Wree, Andreas; Guthoff, Rudolf Friedrich; Hovakimyan, Marina

2017-01-01

In glaucoma surgery, fibrotic processes occur, leading to impairment of liquid outflow. Activated fibroblasts are responsible for postoperative scarring. The transforming growth factor-β (TGF-β) pathway plays a key role in fibroblast function, differentiation and proliferation. The aim of this study was the characterization of the fibrotic potential of two subtypes of primary human ocular fibroblasts and the attempt to inhibit fibrotic processes specifically, without impairing cell viability. For fibrosis inhibition we focused on the small molecule pirfenidone, which has been shown to prevent pulmonary fibrosis by the decrease of the expression of TGF-β1, TGF-β2 and TGF-β3 cytokines. For in vitro examinations, isolated human primary fibroblasts from Tenon capsule and human intraconal orbital fat tissues were used. These fibroblast subpopulations were analyzed in terms of the expression of matrix components responsible for postoperative scarring. We concentrated on the expression of collagen I, III, VI and fibronectin. Additionally, we analyzed the expression of α-smooth muscle actin, which serves as a marker for fibrosis and indicates transformation of fibroblasts into myofibroblasts. Gene expression was analyzed by rtPCR and synthesized proteins were examined by immunofluorescence and Western blot methods. Proliferation of fibroblasts under different culture conditions was assessed using BrdU assay. TGF-β1 induced a significant increase of cell proliferation in both cell types. Also the expression of some fibrotic markers was elevated. In contrast, pirfenidone decreased cell proliferation and matrix synthesis in both fibroblast subpopulations. Pirfenidone slightly attenuated TGF-β1 induced expression of fibronectin and α-smooth muscle actin in fibroblast cultures, without impairing cell viability. To summarize, manipulation of the TGF-β signaling pathway by pirfenidone represents a specific antifibrotic approach with no toxic side effects in two human orbital fibroblast subtypes. We presume that pirfenidone is a promising candidate for the treatment of fibrosis following glaucoma surgery.

Pair 2-electron reduced density matrix theory using localized orbitals

NASA Astrophysics Data System (ADS)

Head-Marsden, Kade; Mazziotti, David A.

2017-08-01

Full configuration interaction (FCI) restricted to a pairing space yields size-extensive correlation energies but its cost scales exponentially with molecular size. Restricting the variational two-electron reduced-density-matrix (2-RDM) method to represent the same pairing space yields an accurate lower bound to the pair FCI energy at a mean-field-like computational scaling of O (r3) where r is the number of orbitals. In this paper, we show that localized molecular orbitals can be employed to generate an efficient, approximately size-extensive pair 2-RDM method. The use of localized orbitals eliminates the substantial cost of optimizing iteratively the orbitals defining the pairing space without compromising accuracy. In contrast to the localized orbitals, the use of canonical Hartree-Fock molecular orbitals is shown to be both inaccurate and non-size-extensive. The pair 2-RDM has the flexibility to describe the spectra of one-electron RDM occupation numbers from all quantum states that are invariant to time-reversal symmetry. Applications are made to hydrogen chains and their dissociation, n-acene from naphthalene through octacene, and cadmium telluride 2-, 3-, and 4-unit polymers. For the hydrogen chains, the pair 2-RDM method recovers the majority of the energy obtained from similar calculations that iteratively optimize the orbitals. The localized-orbital pair 2-RDM method with its mean-field-like computational scaling and its ability to describe multi-reference correlation has important applications to a range of strongly correlated phenomena in chemistry and physics.

Separator Qualification for Aerospace Nickel-cadmium Cells

NASA Technical Reports Server (NTRS)

Milden, M. J.

1984-01-01

The development plans for a new separator for nickel cadmium (NiCd) cells is described. Research includes acceptance testing, operation in a charge/discharge characterization matrix, and life testing in low earth orbit (LEO) and geosynchronous (GEO) orbit under real time and accelerated conditions.

Restricted Closed Shell Hartree Fock Roothaan Matrix Method Applied to Helium Atom Using Mathematica

ERIC Educational Resources Information Center

Acosta, César R.; Tapia, J. Alejandro; Cab, César

2014-01-01

Slater type orbitals were used to construct the overlap and the Hamiltonian core matrices; we also found the values of the bi-electron repulsion integrals. The Hartree Fock Roothaan approximation process starts with setting an initial guess value for the elements of the density matrix; with these matrices we constructed the initial Fock matrix.…

Computer-generated formulas for three-center nuclear-attraction integrals (electrostatic potential) for Slater-type orbitals

NASA Technical Reports Server (NTRS)

Jones, H. W.

1984-01-01

The computer-assisted C-matrix, Loewdin-alpha-function, single-center expansion method in spherical harmonics has been applied to the three-center nuclear-attraction integral (potential due to the product of separated Slater-type orbitals). Exact formulas are produced for 13 terms of an infinite series that permits evaluation to ten decimal digits of an example using 1s orbitals.

Many-body expansion of the Fock matrix in the fragment molecular orbital method

NASA Astrophysics Data System (ADS)

Fedorov, Dmitri G.; Kitaura, Kazuo

2017-09-01

A many-body expansion of the Fock matrix in the fragment molecular orbital method is derived up to three-body terms for restricted Hartree-Fock and density functional theory in the atomic orbital basis and compared to the expansion in the basis of fragment molecular orbitals (MOs). The physical nature of many-body corrections is revealed in terms of charge transfer terms. An improvement of the fragment MO expansion is proposed by adding exchange to the embedding. The accuracy of all developed methods is demonstrated in comparison to unfragmented results for polyalanines, a water cluster, Trp-cage (PDB: 1L2Y) and crambin (PDB: 1CRN) proteins, a zeolite cluster, a Si nano-wire, and a boron nitride ribbon. The physical nature of metallicity is discussed, and it is shown what kinds of metallic systems can be treated by fragment-based methods. The density of states is calculated for a fully closed and a partially open nano-ring of boron nitride with a diameter of 105 nm.

Orbit-product representation and correction of Gaussian belief propagation

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

Johnson, Jason K; Chertkov, Michael; Chernyak, Vladimir

We present a new interpretation of Gaussian belief propagation (GaBP) based on the 'zeta function' representation of the determinant as a product over orbits of a graph. We show that GaBP captures back-tracking orbits of the graph and consider how to correct this estimate by accounting for non-backtracking orbits. We show that the product over non-backtracking orbits may be interpreted as the determinant of the non-backtracking adjacency matrix of the graph with edge weights based on the solution of GaBP. An efficient method is proposed to compute a truncated correction factor including all non-backtracking orbits up to a specified length.

Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group

NASA Astrophysics Data System (ADS)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2018-05-01

We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance g-tensors from density matrix renormalization group wavefunctions. We apply the technique to compute g-tensors for the TiF3 and CuCl42 - complexes, a [2Fe-2S] model of the active center of ferredoxins, and a Mn4CaO5 model of the S2 state of the oxygen evolving complex. These calculations raise the prospects of determining g-tensors in multireference calculations with a large number of open shells.

Cuntz-Krieger algebras representations from orbits of interval maps

NASA Astrophysics Data System (ADS)

Correia Ramos, C.; Martins, Nuno; Pinto, Paulo R.; Sousa Ramos, J.

2008-05-01

Let f be an expansive Markov interval map with finite transition matrix Af. Then for every point, we yield an irreducible representation of the Cuntz-Krieger algebra and show that two such representations are unitarily equivalent if and only if the points belong to the same generalized orbit. The restriction of each representation to the gauge part of is decomposed into irreducible representations, according to the decomposition of the orbit.

Electrical Spin Driving by g -Matrix Modulation in Spin-Orbit Qubits

NASA Astrophysics Data System (ADS)

Crippa, Alessandro; Maurand, Romain; Bourdet, Léo; Kotekar-Patil, Dharmraj; Amisse, Anthony; Jehl, Xavier; Sanquer, Marc; Laviéville, Romain; Bohuslavskyi, Heorhii; Hutin, Louis; Barraud, Sylvain; Vinet, Maud; Niquet, Yann-Michel; De Franceschi, Silvano

2018-03-01

In a semiconductor spin qubit with sizable spin-orbit coupling, coherent spin rotations can be driven by a resonant gate-voltage modulation. Recently, we have exploited this opportunity in the experimental demonstration of a hole spin qubit in a silicon device. Here we investigate the underlying physical mechanisms by measuring the full angular dependence of the Rabi frequency, as well as the gate-voltage dependence and anisotropy of the hole g factor. We show that a g -matrix formalism can simultaneously capture and discriminate the contributions of two mechanisms so far independently discussed in the literature: one associated with the modulation of the g factor, and measurable by Zeeman energy spectroscopy, the other not. Our approach has a general validity and can be applied to the analysis of other types of spin-orbit qubits.

A satellite relative motion model including J_2 and J_3 via Vinti's intermediary

NASA Astrophysics Data System (ADS)

Biria, Ashley D.; Russell, Ryan P.

2018-03-01

Vinti's potential is revisited for analytical propagation of the main satellite problem, this time in the context of relative motion. A particular version of Vinti's spheroidal method is chosen that is valid for arbitrary elliptical orbits, encapsulating J_2, J_3, and generally a partial J_4 in an orbit propagation theory without recourse to perturbation methods. As a child of Vinti's solution, the proposed relative motion model inherits these properties. Furthermore, the problem is solved in oblate spheroidal elements, leading to large regions of validity for the linearization approximation. After offering several enhancements to Vinti's solution, including boosts in accuracy and removal of some singularities, the proposed model is derived and subsequently reformulated so that Vinti's solution is piecewise differentiable. While the model is valid for the critical inclination and nonsingular in the element space, singularities remain in the linear transformation from Earth-centered inertial coordinates to spheroidal elements when the eccentricity is zero or for nearly equatorial orbits. The new state transition matrix is evaluated against numerical solutions including the J_2 through J_5 terms for a wide range of chief orbits and separation distances. The solution is also compared with side-by-side simulations of the original Gim-Alfriend state transition matrix, which considers the J_2 perturbation. Code for computing the resulting state transition matrix and associated reference frame and coordinate transformations is provided online as supplementary material.

Multiple Model Adaptive Attitude Control of LEO Satellite with Angular Velocity Constraints

NASA Astrophysics Data System (ADS)

Shahrooei, Abolfazl; Kazemi, Mohammad Hosein

2018-04-01

In this paper, the multiple model adaptive control is utilized to improve the transient response of attitude control system for a rigid spacecraft. An adaptive output feedback control law is proposed for attitude control under angular velocity constraints and its almost global asymptotic stability is proved. The multiple model adaptive control approach is employed to counteract large uncertainty in parameter space of the inertia matrix. The nonlinear dynamics of a low earth orbit satellite is simulated and the proposed control algorithm is implemented. The reported results show the effectiveness of the suggested scheme.

A real-space stochastic density matrix approach for density functional electronic structure.

PubMed

Beck, Thomas L

2015-12-21

The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.

Hall viscosity and geometric response in the Chern-Simons matrix model of the Laughlin states

NASA Astrophysics Data System (ADS)

Lapa, Matthew F.; Hughes, Taylor L.

2018-05-01

We study geometric aspects of the Laughlin fractional quantum Hall (FQH) states using a description of these states in terms of a matrix quantum mechanics model known as the Chern-Simons matrix model (CSMM). This model was proposed by Polychronakos as a regularization of the noncommutative Chern-Simons theory description of the Laughlin states proposed earlier by Susskind. Both models can be understood as describing the electrons in a FQH state as forming a noncommutative fluid, i.e., a fluid occupying a noncommutative space. Here, we revisit the CSMM in light of recent work on geometric response in the FQH effect, with the goal of determining whether the CSMM captures this aspect of the physics of the Laughlin states. For this model, we compute the Hall viscosity, Hall conductance in a nonuniform electric field, and the Hall viscosity in the presence of anisotropy (or intrinsic geometry). Our calculations show that the CSMM captures the guiding center contribution to the known values of these quantities in the Laughlin states, but lacks the Landau orbit contribution. The interesting correlations in a Laughlin state are contained entirely in the guiding center part of the state/wave function, and so we conclude that the CSMM accurately describes the most important aspects of the physics of the Laughlin FQH states, including the Hall viscosity and other geometric properties of these states, which are of current interest.

Halogen atom effect on the photophysical properties of substituted aza-BODIPY derivatives.

PubMed

De Simone, B C; Mazzone, G; Pirillo, J; Russo, N; Sicilia, E

2017-01-18

The influence of halogen atom substitution (Br and I), in different amounts and positions in an aza-BODIPY skeleton, on the photophysical properties of some aza-BODIPY derivatives has been investigated by using density functional theory and its time-dependent extension. The heavy atom effect on excitation energies, singlet-triplet energy gaps and spin-orbit matrix elements has been considered. The maximum absorption within the therapeutic window has been confirmed for all the aza-BODIPY derivatives. The feasible intersystem spin crossing pathways for the population of the lowest triplet state, that will depend on the values of the spin-orbit matrix elements, the energy gap as well as the orbital composition of the involved states have been found to most likely involve the S 1 and T 1 or T 2 states. The outcomes of computations support the potential therapeutic use of these compounds as photosensitizers in photodynamic therapy.

Thermal expansion behavior of LDEF metal matrix composites

NASA Technical Reports Server (NTRS)

Le, Tuyen D.; Steckel, Gary L.

1993-01-01

The thermal expansion behavior of Long Duration Exposure Facility (LDEF) metal matrix composite materials was studied by (1) analyzing the flight data that was recorded on orbit to determine the effects of orbital time and heating/cooling rates on the performance of the composite materials, and (2) characterizing and comparing the thermal expansion behavior of post-flight LDEF and lab-control samples. The flight data revealed that structures in space are subjected to nonuniform temperature distributions, and thermal conductivity of a material is an important factor in establishing a uniform temperature distribution and avoiding thermal distortion. The flight and laboratory data showed that both Gr/Al and Gr/Mg composites were stabilized after prolonged thermal cycling on orbit. However, Gr/Al composites showed more stable thermal expansion behavior than Gr/Mg composites and offer advantages for space structures particularly where very tight thermal stability requirements in addition to high material performance must be met.

Long-range correction for tight-binding TD-DFT

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

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

2015-10-07

We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): First, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state Hamiltonian and similarly to the coupling matrix that enters the linear response equations for the calculation of excited electronic states. We show that the excitation energies of charge transfer states are improved relative to the standard approach without the long-range correction by testing the method on a set of molecules from the database in Peach et al. [J. Chem. Phys. 128, 044118 (2008)] which are known tomore » exhibit problematic charge transfer states. The degree of spatial overlap between occupied and virtual orbitals indicates where TD-DFTB and long-range corrected TD-DFTB (lc-TD-DFTB) can be expected to produce large errors. Second, we improve the calculation of oscillator strengths. The transition dipoles are obtained from Slater Koster files for the dipole matrix elements between valence orbitals. In particular, excitations localized on a single atom, which appear dark when using Mulliken transition charges, acquire a more realistic oscillator strength in this way. These extensions pave the way for using lc-TD-DFTB to describe the electronic structure of large chromophoric polymers, where uncorrected TD-DFTB fails to describe the high degree of conjugation and produces spurious low-lying charge transfer states.« less

A simple crunching of the AGS 'bare' machine ORM data - February 2007 - to extract some aspects of AGS transverse coupling at injection and extraction

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

Ahrens, L.

2010-11-01

The objective of this note is to (once again) explore the AGS 'ORM' (orbit response matrix) data taken (by Operations) early during the 2007 run with an AGS bare machine and gold beam. Indeed the present motivation is to extract as much information about the AGS inherent transverse coupling as possible - from general arguments and the copious ORM data. And taking this one step further, (though not accomplished yet) the goal really should be to tell the model how to describe this coupling. 'Bare' as used here means the AGS with no quadrupole, sextupole or octupole magnets powered. Onlymore » the main (combined-function) magnet string and dipole bumps necessary to optimize beam survival are powered. 'ORM data' means the systematic recording of the equilibrium orbit beam position monitor response to powering individual dipole corrector magnets. The 'matrix' results from looking at the effect of each of the (12 superperiods X 4 dipoles per superperiod) 'kicks' on each of the (12 X 6) pick up electrodes (pues) in each transverse plane. So then we have two (48 X 72) matrices of numbers from the ORM data. (Though 'pue' usually refers to the hardware in the vacuum chamber and 'bpm' to the beam position monitoring system, the two labels will be used casually here.) The exercise is carried out at two magnet rigidities, injection (AGS field {approx}434 Gauss) and extraction to RHIC ({approx}9730 Gauss), - a ratio of rigidities of about 22.4. Since we stick with a bare machine, we are also stuck with the bare tunes which means the tunes are rather close together and near 8.75. Injection: (h,v) {approx} (8.73, 8.76).« less

Hypersonic airbreathing vehicle visions and enhancing technologies

NASA Astrophysics Data System (ADS)

Hunt, James L.; Lockwood, Mary Kae; Petley, Dennis H.; Pegg, Robert J.

1997-01-01

This paper addresses the visions for hypersonic airbreathing vehicles and the advanced technologies that forge and enhance the designs. The matrix includes space access vehicles (single-stage-to-orbit (SSTO), two-stage-to-orbit (2STO) and three-stage-to-orbit (3STO)) and endoatmospheric vehicles (airplanes—missiles are omitted). The characteristics, the performance potential, the technologies and the synergies will be discussed. A common design constraint is that all vehicles (space access and endoatmospheric) have enclosed payload bays.

Targeting Ballistic Lunar Capture Trajectories Using Periodic Orbits in the Sun-Earth CRTBP

NASA Technical Reports Server (NTRS)

Cooley, D.S.; Griesemer, Paul Ricord; Ocampo, Cesar

2009-01-01

A particular periodic orbit in the Earth-Sun circular restricted three body problem is shown to have the characteristics needed for a ballistic lunar capture transfer. An injection from a circular parking orbit into the periodic orbit serves as an initial guess for a targeting algorithm. By targeting appropriate parameters incrementally in increasingly complicated force models and using precise derivatives calculated from the state transition matrix, a reliable algorithm is produced. Ballistic lunar capture trajectories in restricted four body systems are shown to be able to be produced in a systematic way.

Hyperspherical Symmetry of Hydrogenic Orbitals and Recoupling Coefficients among Alternative Bases

NASA Astrophysics Data System (ADS)

Aquilanti, Vincenzo; Cavalli, Simonetta; Coletti, Cecilia

1998-04-01

Fock's representation of momentum space hydrogenic orbitals in terms of harmonics on the hypersphere S3 of a four-dimensional space is extended to classify alternative bases. These orbitals are of interest for Sturmian expansions of use in atomic and molecular structure calculations and for the description of atoms in fields. Because of the correspondence between the S3 manifold and the SU\\(2\\) group, new sum rules are established which are of relevance for the connection, not only among hydrogen atom orbitals in different bases, but also among the usual vector coupling coefficients and rotation matrix elements.

Weights assessment for orbit-on-demand vehicles

NASA Technical Reports Server (NTRS)

Macconochie, I. O.; Martin, J. A.; Breiner, C. A.; Cerro, J. A.

1985-01-01

Future manned, reusable earth-to-orbit vehicles may be required to reach orbit within hours or even minutes of a mission decision. A study has been conducted to consider vehicles with such a capability. In the initial phase of the study, 11 vehicles were sized for deployment of 5000 lbs to a polar orbit. From this matrix, two of the most promising concepts were resized for a modified mission and payload. A key feature of the study was the use of consistent mass estimating techniques for a broad range of concepts, allowing direct comparisons of sizes and weights.

Spin-orbit scattering visualized in quasiparticle interference

NASA Astrophysics Data System (ADS)

Kohsaka, Y.; Machida, T.; Iwaya, K.; Kanou, M.; Hanaguri, T.; Sasagawa, T.

2017-03-01

In the presence of spin-orbit coupling, electron scattering off impurities depends on both spin and orbital angular momentum of electrons—spin-orbit scattering. Although some transport properties are subject to spin-orbit scattering, experimental techniques directly accessible to this effect are limited. Here we show that a signature of spin-orbit scattering manifests itself in quasiparticle interference (QPI) imaged by spectroscopic-imaging scanning tunneling microscopy. The experimental data of a polar semiconductor BiTeI are well reproduced by numerical simulations with the T -matrix formalism that include not only scalar scattering normally adopted but also spin-orbit scattering stronger than scalar scattering. To accelerate the simulations, we extend the standard efficient method of QPI calculation for momentum-independent scattering to be applicable even for spin-orbit scattering. We further identify a selection rule that makes spin-orbit scattering visible in the QPI pattern. These results demonstrate that spin-orbit scattering can exert predominant influence on QPI patterns and thus suggest that QPI measurement is available to detect spin-orbit scattering.

An Analytical State Transition Matrix for Orbits Perturbed by an Oblate Spheroid

NASA Technical Reports Server (NTRS)

Mueller, A. C.

1977-01-01

An analytical state transition matrix and its inverse, which include the short period and secular effects of the second zonal harmonic, were developed from the nonsingular PS satellite theory. The fact that the independent variable in the PS theory is not time is in no respect disadvantageous, since any explicit analytical solution must be expressed in the true or eccentric anomaly. This is shown to be the case for the simple conic matrix. The PS theory allows for a concise, accurate, and algorithmically simple state transition matrix. The improvement over the conic matrix ranges from 2 to 4 digits accuracy.

INTERNATIONAL CONFERENCE ON SEMICONDUCTOR INJECTION LASERS SELCO-87: Method for calculation of electrical and optical properties of laser active media

NASA Astrophysics Data System (ADS)

Aleksandrov, D. G.; Filipov, F. I.

1988-11-01

A method is proposed for calculation of the electron band structure of multicomponent semiconductor solid solutions. Use is made of virtual atomic orbitals formed from real orbitals. The method represents essentially an approximation of a multicomponent solid solution by a binary one. The matrix elements of the Hamiltonian are obtained in the methods of linear combinations of atomic and bound orbitals. Some approximations used in these methods are described.

Hypersonic airbreathing vehicle visions and enhancing technologies

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

Hunt, J.L.; Lockwood, M.K.; Petley, D.H.

1997-01-01

This paper addresses the visions for hypersonic airbreathing vehicles and the advanced technologies that forge and enhance the designs. The matrix includes space access vehicles (single-stage-to-orbit (SSTO), two-stage-to-orbit (2STO) and three-stage-to-orbit (3STO)) and endoatmospheric vehicles (airplanes{emdash}missiles are omitted). The characteristics, the performance potential, the technologies and the synergies will be discussed. A common design constraint is that all vehicles (space access and endoatmospheric) have enclosed payload bays. {copyright} {ital 1997 American Institute of Physics.}

Exact formulas for multipole moments using Slater-type molecular orbitals

NASA Technical Reports Server (NTRS)

Jones, H. W.

1986-01-01

A triple infinite sum of formulas expressed as an expansion in Legendre polynomials is generated by use of computer algebra to represent the potential from the midpoint of two Slater-type orbitals; the charge density that determines the potential is given as the product of the two orbitals. An example using 1s orbitals shows that only a few terms are needed to obtain four-figure accuracy. Exact formulas are obtained for multipole moments by means of a careful study of expanded formulas, allowing an 'extrapolation to infinity'. This Loewdin alpha-function approach augmented by using a C matrix to characterize Slater-type orbitals can be readily generalized to all cases.

A well-scaling natural orbital theory

DOE PAGES

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-11-01

Here, we introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals ofmore » the oneparticle density matrix.« less

A well-scaling natural orbital theory

PubMed Central

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-01-01

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals of the one-particle density matrix. PMID:27803328

Frozen orbit realization using LQR analogy

NASA Astrophysics Data System (ADS)

Nagarajan, N.; Rayan, H. Reno

In the case of remote sensing orbits, the Frozen Orbit concept minimizes altitude variations over a given region using passive means. This is achieved by establishing the mean eccentricity vector at the orbital poles i.e., by fixing the mean argument of perigee at 90 deg with an appropriate eccentricity to balance the perturbations due to zonal harmonics J2 and J3 of the Earth's potential. Eccentricity vector is a vector whose magnitude is the eccentricity and direction is the argument of perigee. The launcher dispersions result in an eccentricity vector which is away from the frozen orbit values. The objective is then to formulate an orbit maneuver strategy to optimize the fuel required to achieve the frozen orbit in the presence of visibility and impulse constraints. It is shown that the motion of the eccentricity vector around the frozen perigee can be approximated as a circle. Combining the circular motion of the eccentricity vector around the frozen point and the maneuver equation, the following discrete equation is obtained. X(k+1) = AX(k) + Bu(k), where X is the state (i.e. eccentricity vector components), A the state transition matrix, u the scalar control force (i.e. dV in this case) and B the control matrix which transforms dV into eccentricity vector change. Based on this, it is shown that the problem of optimizing the fuel can be treated as a Linear Quadratic Regulator (LQR) problem in which the maneuver can be solved by using control system design tools like MATLAB by deriving an analogy LQR design.

Natural occupation numbers: when do they vanish?

PubMed

Giesbertz, K J H; van Leeuwen, R

2013-09-14

The non-vanishing of the natural orbital (NO) occupation numbers of the one-particle density matrix of many-body systems has important consequences for the existence of a density matrix-potential mapping for nonlocal potentials in reduced density matrix functional theory and for the validity of the extended Koopmans' theorem. On the basis of Weyl's theorem we give a connection between the differentiability properties of the ground state wavefunction and the rate at which the natural occupations approach zero when ordered as a descending series. We show, in particular, that the presence of a Coulomb cusp in the wavefunction leads, in general, to a power law decay of the natural occupations, whereas infinitely differentiable wavefunctions typically have natural occupations that decay exponentially. We analyze for a number of explicit examples of two-particle systems that in case the wavefunction is non-analytic at its spatial diagonal (for instance, due to the presence of a Coulomb cusp) the natural orbital occupations are non-vanishing. We further derive a more general criterium for the non-vanishing of NO occupations for two-particle wavefunctions with a certain separability structure. On the basis of this criterium we show that for a two-particle system of harmonically confined electrons with a Coulombic interaction (the so-called Hookium) the natural orbital occupations never vanish.

Evaluation of 2D ceramic matrix composites in aeroconvective environments

NASA Technical Reports Server (NTRS)

Riccitiello, Salvatore R.; Love, Wendell L.; Balter-Peterson, Aliza

1992-01-01

An evaluation is conducted of a novel ceramic-matrix composite (CMC) material system for use in the aeroconvective-heating environments encountered by the nose caps and wing leading edges of such aerospace vehicles as the Space Shuttle, during orbit-insertion and reentry from LEO. These CMCs are composed of an SiC matrix that is reinforced with Nicalon, Nextel, or carbon refractory fibers in a 2D architecture. The test program conducted for the 2D CMCs gave attention to their subsurface oxidation.

An Empirical State Error Covariance Matrix Orbit Determination Example

NASA Technical Reports Server (NTRS)

Frisbee, Joseph H., Jr.

2015-01-01

State estimation techniques serve effectively to provide mean state estimates. However, the state error covariance matrices provided as part of these techniques suffer from some degree of lack of confidence in their ability to adequately describe the uncertainty in the estimated states. A specific problem with the traditional form of state error covariance matrices is that they represent only a mapping of the assumed observation error characteristics into the state space. Any errors that arise from other sources (environment modeling, precision, etc.) are not directly represented in a traditional, theoretical state error covariance matrix. First, consider that an actual observation contains only measurement error and that an estimated observation contains all other errors, known and unknown. Then it follows that a measurement residual (the difference between expected and observed measurements) contains all errors for that measurement. Therefore, a direct and appropriate inclusion of the actual measurement residuals in the state error covariance matrix of the estimate will result in an empirical state error covariance matrix. This empirical state error covariance matrix will fully include all of the errors in the state estimate. The empirical error covariance matrix is determined from a literal reinterpretation of the equations involved in the weighted least squares estimation algorithm. It is a formally correct, empirical state error covariance matrix obtained through use of the average form of the weighted measurement residual variance performance index rather than the usual total weighted residual form. Based on its formulation, this matrix will contain the total uncertainty in the state estimate, regardless as to the source of the uncertainty and whether the source is anticipated or not. It is expected that the empirical error covariance matrix will give a better, statistical representation of the state error in poorly modeled systems or when sensor performance is suspect. In its most straight forward form, the technique only requires supplemental calculations to be added to existing batch estimation algorithms. In the current problem being studied a truth model making use of gravity with spherical, J2 and J4 terms plus a standard exponential type atmosphere with simple diurnal and random walk components is used. The ability of the empirical state error covariance matrix to account for errors is investigated under four scenarios during orbit estimation. These scenarios are: exact modeling under known measurement errors, exact modeling under corrupted measurement errors, inexact modeling under known measurement errors, and inexact modeling under corrupted measurement errors. For this problem a simple analog of a distributed space surveillance network is used. The sensors in this network make only range measurements and with simple normally distributed measurement errors. The sensors are assumed to have full horizon to horizon viewing at any azimuth. For definiteness, an orbit at the approximate altitude and inclination of the International Space Station is used for the study. The comparison analyses of the data involve only total vectors. No investigation of specific orbital elements is undertaken. The total vector analyses will look at the chisquare values of the error in the difference between the estimated state and the true modeled state using both the empirical and theoretical error covariance matrices for each of scenario.

Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics

NASA Astrophysics Data System (ADS)

Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver

2017-08-01

Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.

Kostant polynomials and the cohomology ring for G/B

PubMed Central

Billey, Sara C.

1997-01-01

The Schubert calculus for G/B can be completely determined by a certain matrix related to the Kostant polynomials introduced in section 5 of Bernstein, Gelfand, and Gelfand [Bernstein, I., Gelfand, I. & Gelfand, S. (1973) Russ. Math. Surv. 28, 1–26]. The polynomials are defined by vanishing properties on the orbit of a regular point under the action of the Weyl group. For each element w in the Weyl group the polynomials also have nonzero values on the orbit points corresponding to elements which are larger in the Bruhat order than w. The main theorem given here is an explicit formula for these values. The matrix of orbit values can be used to determine the cup product for the cohomology ring for G/B, using only linear algebra or as described by Lascoux and Schützenberger [Lascoux, A. & Schützenberger, M.-P. (1982) C. R. Seances Acad. Sci. Ser. A 294, 447–450]. Complete proofs of all the theorems will appear in a forthcoming paper. PMID:11038536

Leucine/Pd-loaded (5,5) single-walled carbon nanotube matrix as a novel nanobiosensors for in silico detection of protein.

PubMed

Yoosefian, Mehdi; Etminan, Nazanin

2018-06-01

We have designed a novel nanobiosensor for in silico detecting proteins based on leucine/Pd-loaded single-walled carbon nanotube matrix. Density functional theory at the B3LYP/6-31G (d) level of theory was realized to analyze the geometrical and electronic structure of the proposed nanobiosensor. The solvent effects were investigated using the Tomasi's polarized continuum model. Atoms-in-molecules theory was used to study the nature of interactions by calculating the electron density ρ(r) and Laplacian at the bond critical points. Natural bond orbital analysis was performed to achieve a deep understanding of the nature of the interactions. The biosensor has potential application for high sensitive and rapid response to protein due to the chemical adsorption of L-leucine amino acid onto Pd-loaded single-walled carbon nanotube and reactive functional groups that can incorporate in hydrogen binding, hydrophobic interactions and van der Waals forces with the protein surface in detection process.

Stratospheric experiments on curing of composite materials

NASA Astrophysics Data System (ADS)

Chudinov, Viacheslav; Kondyurin, Alexey; Svistkov, Alexander L.; Efremov, Denis; Demin, Anton; Terpugov, Viktor; Rusakov, Sergey

2016-07-01

Future space exploration requires a large light-weight structure for habitats, greenhouses, space bases, space factories and other constructions. A new approach enabling large-size constructions in space relies on the use of the technology of polymerization of fiber-filled composites with a curable polymer matrix applied in the free space environment on Erath orbit. In orbit, the material is exposed to high vacuum, dramatic temperature changes, plasma of free space due to cosmic rays, sun irradiation and atomic oxygen (in low Earth orbit), micrometeorite fluence, electric charging and microgravitation. The development of appropriate polymer matrix composites requires an understanding of the chemical processes of polymer matrix curing under the specific free space conditions to be encountered. The goal of the stratospheric flight experiment is an investigation of the effect of the stratospheric conditions on the uncured polymer matrix of the composite material. The unique combination of low residual pressure, high intensity UV radiation including short-wave UV component, cosmic rays and other aspects associated with solar irradiation strongly influences the chemical processes in polymeric materials. We have done the stratospheric flight experiments with uncured composites (prepreg). A balloon with payload equipped with heater, temperature/pressure/irradiation sensors, microprocessor, carrying the samples of uncured prepreg has been launched to stratosphere of 25-30 km altitude. After the flight, the samples have been tested with FTIR, gel-fraction, tensile test and DMA. The effect of cosmic radiation has been observed. The composite was successfully cured during the stratospheric flight. The study was supported by RFBR grants 12-08-00970 and 14-08-96011.

Halo orbit transfer trajectory design using invariant manifold in the Sun-Earth system accounting radiation pressure and oblateness

NASA Astrophysics Data System (ADS)

Srivastava, Vineet K.; Kumar, Jai; Kushvah, Badam Singh

2018-01-01

In this paper, we study the invariant manifold and its application in transfer trajectory problem from a low Earth parking orbit to the Sun-Earth L1 and L2-halo orbits with the inclusion of radiation pressure and oblateness. Invariant manifold of the halo orbit provides a natural entrance to travel the spacecraft in the solar system along some specific paths due to its strong hyperbolic character. In this regard, the halo orbits near both collinear Lagrangian points are computed first. The manifold's approximation near the nominal halo orbit is computed using the eigenvectors of the monodromy matrix. The obtained local approximation provides globalization of the manifold by applying backward time propagation to the governing equations of motion. The desired transfer trajectory well suited for the transfer is explored by looking at a possible intersection between the Earth's parking orbit of the spacecraft and the manifold.

Comment on "Nonuniqueness of algebraic first-order density-matrix functionals"

NASA Astrophysics Data System (ADS)

Gritsenko, O. V.

2018-02-01

Wang and Knowles (WK) [Phys. Rev. A 92, 012520 (2015), 10.1103/PhysRevA.92.012520] have given a counterexample to the conventional in reduced density-matrix functional theory representation of the second-order reduced density matrix (2RDM) Γi j ,k l in the basis of the natural orbitals as a function Γi j ,k l(n ) of the orbital occupation numbers (ONs) ni. The observed nonuniqueness of Γi j ,k l for prototype systems of different symmetry has been interpreted as the inherent inability of ON functions to reproduce the 2RDM, due to the insufficient information contained in the 1RDM spectrum. In this Comment, it is argued that, rather than totally invalidating Γi j ,k l(n ) , the WK example exposes its symmetry dependence which, as well as the previously established analogous dependence in density functional theory, is demonstrated with a general formulation based on the Levy constrained search.

An orbital localization criterion based on the theory of "fuzzy" atoms.

PubMed

Alcoba, Diego R; Lain, Luis; Torre, Alicia; Bochicchio, Roberto C

2006-04-15

This work proposes a new procedure for localizing molecular and natural orbitals. The localization criterion presented here is based on the partitioning of the overlap matrix into atomic contributions within the theory of "fuzzy" atoms. Our approach has several advantages over other schemes: it is computationally inexpensive, preserves the sigma/pi-separability in planar systems and provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and atomic occupancies. The corresponding algorithm has been implemented and its efficiency tested on selected molecular systems. (c) 2006 Wiley Periodicals, Inc.

Many-body theory of electrical, thermal and optical response of molecular heterojunctions

NASA Astrophysics Data System (ADS)

Bergfield, Justin Phillip

In this work, we develop a many-body theory of electronic transport through single molecule junctions based on nonequilibrium Green's functions (NEGFs). The central quantity of this theory is the Coulomb self-energy matrix of the junction SigmaC. SigmaC is evaluated exactly in the sequential-tunneling limit, and the correction due to finite lead-molecule tunneling is evaluated using a conserving approximation based on diagrammatic perturbation theory on the Keldysh contour. In this way, tunneling processes are included to infinite order, meaning that any approximation utilized is a truncation in the physical processes considered rather than in the order of those processes. Our theory reproduces the key features of both the Coulomb blockade and coherent transport regimes simultaneously in a single unified theory. Nonperturbative effects of intramolecular correlations are included, which are necessary to accurately describe the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap, essential for a quantitative theory of transport. This work covers four major topics related to transport in single-molecule junctions. First, we use our many-body theory to calculate the nonlinear electrical response of the archetypal Au-1,4-benzenedithiol-Au junction and find irregularly shaped 'molecular diamonds' which have been experimentally observed in some larger molecules but which are inaccessible to existing theoretical approaches. Next, we extend our theory to include heat transport and develop an exact expression for the heat current in an interacting nanostructure. Using this result, we discover that quantum coherence can strongly enhance the thermoelectric response of a device, a result with a number of technological applications. We then develop the formalism to include multi-orbital lead-molecule contacts and multi-channel leads, both of which strongly affect the observable transport. Lastly, we include a dynamic screening correction to Sigma C and investigate the optoelectric response of several molecular junctions.

Constant covariance in local vertical coordinates for near-circular orbits

NASA Technical Reports Server (NTRS)

Shepperd, Stanley W.

1991-01-01

A method is presented for devising a covariance matrix that either remains constant or grows in keeping with the presence of a period error in a rotating local-vertical coordinate system. The solution presented may prove useful in the initialization of simulation covariance matrices for near-circular-orbit problems. Use is made of the Clohessy-Wiltshire equations and the travelling-ellipse formulation.

Development of the Nuclear-Electronic Orbital Approach and Applications to Ionic Liquids and Tunneling Processes

DTIC Science & Technology

2010-02-24

electronic Schrodinger equation . In previous grant cycles, we implemented the NEO approach at the Hartree-Fock (NEO-HF),13 configuration interaction...electronic and nuclear molecular orbitals. The resulting electronic and nuclear Hartree-Fock-Roothaan equations are solved iteratively until self...directly into the standard Hartree- Fock-Roothaan equations , which are solved iteratively to self-consistency. The density matrix representation

Spin-orbital quantum liquid on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Corboz, Philippe

2013-03-01

The symmetric Kugel-Khomskii can be seen as a minimal model describing the interactions between spin and orbital degrees of freedom in transition-metal oxides with orbital degeneracy, and it is equivalent to the SU(4) Heisenberg model of four-color fermionic atoms. We present simulation results for this model on various two-dimensional lattices obtained with infinite projected-entangled pair states (iPEPS), an efficient variational tensor-network ansatz for two dimensional wave functions in the thermodynamic limit. This approach can be seen as a two-dimensional generalization of matrix product states - the underlying ansatz of the density matrix renormalization group method. We find a rich variety of exotic phases: while on the square and checkerboard lattices the ground state exhibits dimer-Néel order and plaquette order, respectively, quantum fluctuations on the honeycomb lattice destroy any order, giving rise to a spin-orbital liquid. Our results are supported from flavor-wave theory and exact diagonalization. Furthermore, the properties of the spin-orbital liquid state on the honeycomb lattice are accurately accounted for by a projected variational wave-function based on the pi-flux state of fermions on the honeycomb lattice at 1/4-filling. In that state, correlations are algebraic because of the presence of a Dirac point at the Fermi level, suggesting that the ground state is an algebraic spin-orbital liquid. This model provides a good starting point to understand the recently discovered spin-orbital liquid behavior of Ba3CuSb2O9. The present results also suggest to choose optical lattices with honeycomb geometry in the search for quantum liquids in ultra-cold four-color fermionic atoms. We acknowledge the financial support from the Swiss National Science Foundation.

Periodic orbits around areostationary points in the Martian gravity field

NASA Astrophysics Data System (ADS)

Liu, Xiao-Dong; Baoyin, Hexi; Ma, Xing-Rui

2012-05-01

This study investigates the problem of areostationary orbits around Mars in three-dimensional space. Areostationary orbits are expected to be used to establish a future telecommunication network for the exploration of Mars. However, no artificial satellites have been placed in these orbits thus far. The characteristics of the Martian gravity field are presented, and areostationary points and their linear stability are calculated. By taking linearized solutions in the planar case as the initial guesses and utilizing the Levenberg-Marquardt method, families of periodic orbits around areostationary points are shown to exist. Short-period orbits and long-period orbits are found around linearly stable areostationary points, but only short-period orbits are found around unstable areostationary points. Vertical periodic orbits around both linearly stable and unstable areostationary points are also examined. Satellites in these periodic orbits could depart from areostationary points by a few degrees in longitude, which would facilitate observation of the Martian topography. Based on the eigenvalues of the monodromy matrix, the evolution of the stability index of periodic orbits is determined. Finally, heteroclinic orbits connecting the two unstable areostationary points are found, providing the possibility for orbital transfer with minimal energy consumption.

Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Gritsenko, O. V.; van Gisbergen, S. J. A.; Görling, A.; Baerends, E. J.

2000-11-01

Time-dependent density functional theory (TDDFT) is applied for calculation of the excitation energies of the dissociating H2 molecule. The standard TDDFT method of adiabatic local density approximation (ALDA) totally fails to reproduce the potential curve for the lowest excited singlet 1Σu+ state of H2. Analysis of the eigenvalue problem for the excitation energies as well as direct derivation of the exchange-correlation (xc) kernel fxc(r,r',ω) shows that ALDA fails due to breakdown of its simple spatially local approximation for the kernel. The analysis indicates a complex structure of the function fxc(r,r',ω), which is revealed in a different behavior of the various matrix elements K1c,1cxc (between the highest occupied Kohn-Sham molecular orbital ψ1 and virtual MOs ψc) as a function of the bond distance R(H-H). The effect of nonlocality of fxc(r,r') is modeled by using different expressions for the corresponding matrix elements of different orbitals. Asymptotically corrected ALDA (ALDA-AC) expressions for the matrix elements K12,12xc(στ) are proposed, while for other matrix elements the standard ALDA expressions are retained. This approach provides substantial improvement over the standard ALDA. In particular, the ALDA-AC curve for the lowest singlet excitation qualitatively reproduces the shape of the exact curve. It displays a minimum and approaches a relatively large positive energy at large R(H-H). ALDA-AC also produces a substantial improvement for the calculated lowest triplet excitation, which is known to suffer from the triplet instability problem of the restricted KS ground state. Failure of the ALDA for the excitation energies is related to the failure of the local density as well as generalized gradient approximations to reproduce correctly the polarizability of dissociating H2. The expression for the response function χ is derived to show the origin of the field-counteracting term in the xc potential, which is lacking in the local density and generalized gradient approximations and which is required to obtain a correct polarizability.

Role of vertex corrections in the matrix formulation of the random phase approximation for the multiorbital Hubbard model

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

Altmeyer, Michaela; Guterding, Daniel; Hirschfeld, P. J.

2016-12-21

In the framework of a multiorbital Hubbard model description of superconductivity, a matrix formulation of the superconducting pairing interaction that has been widely used is designed to treat spin, charge, and orbital fluctuations within a random phase approximation (RPA). In terms of Feynman diagrams, this takes into account particle-hole ladder and bubble contributions as expected. It turns out, however, that this matrix formulation also generates additional terms which have the diagrammatic structure of vertex corrections. Furthermore we examine these terms and discuss the relationship between the matrix-RPA superconducting pairing interaction and the Feynman diagrams that it sums.

Analysis and correction of linear optics errors, and operational improvements in the Indus-2 storage ring

NASA Astrophysics Data System (ADS)

Husain, Riyasat; Ghodke, A. D.

2017-08-01

Estimation and correction of the optics errors in an operational storage ring is always vital to achieve the design performance. To achieve this task, the most suitable and widely used technique, called linear optics from closed orbit (LOCO) is used in almost all storage ring based synchrotron radiation sources. In this technique, based on the response matrix fit, errors in the quadrupole strengths, beam position monitor (BPM) gains, orbit corrector calibration factors etc. can be obtained. For correction of the optics, suitable changes in the quadrupole strengths can be applied through the driving currents of the quadrupole power supplies to achieve the desired optics. The LOCO code has been used at the Indus-2 storage ring for the first time. The estimation of linear beam optics errors and their correction to minimize the distortion of linear beam dynamical parameters by using the installed number of quadrupole power supplies is discussed. After the optics correction, the performance of the storage ring is improved in terms of better beam injection/accumulation, reduced beam loss during energy ramping, and improvement in beam lifetime. It is also useful in controlling the leakage in the orbit bump required for machine studies or for commissioning of new beamlines.

Single frequency GPS measurements in real-time artificial satellite orbit determination

NASA Astrophysics Data System (ADS)

Chiaradia, orbit determination A. P. M.; Kuga, H. K.; Prado, A. F. B. A.

2003-07-01

A simplified and compact algorithm with low computational cost providing an accuracy around tens of meters for artificial satellite orbit determination in real-time and on-board is developed in this work. The state estimation method is the extended Kalman filter. The Cowell's method is used to propagate the state vector, through a simple Runge-Kutta numerical integrator of fourth order with fixed step size. The modeled forces are due to the geopotential up to 50th order and degree of JGM-2 model. To time-update the state error covariance matrix, it is considered a simplified force model. In other words, in computing the state transition matrix, the effect of J 2 (Earth flattening) is analytically considered, which unloads dramatically the processing time. In the measurement model, the single frequency GPS pseudorange is used, considering the effects of the ionospheric delay, clock offsets of the GPS and user satellites, and relativistic effects. To validate this model, real live data are used from Topex/Poseidon satellite and the results are compared with the Topex/Poseidon Precision Orbit Ephemeris (POE) generated by NASA/JPL, for several test cases. It is concluded that this compact algorithm enables accuracies of tens of meters with such simplified force model, analytical approach for computing the transition matrix, and a cheap GPS receiver providing single frequency pseudorange measurements.

ONLINE MINIMIZATION OF VERTICAL BEAM SIZES AT APS

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

Sun, Yipeng

In this paper, online minimization of vertical beam sizes along the APS (Advanced Photon Source) storage ring is presented. A genetic algorithm (GA) was developed and employed for the online optimization in the APS storage ring. A total of 59 families of skew quadrupole magnets were employed as knobs to adjust the coupling and the vertical dispersion in the APS storage ring. Starting from initially zero current skew quadrupoles, small vertical beam sizes along the APS storage ring were achieved in a short optimization time of one hour. The optimization results from this method are briefly compared with the onemore » from LOCO (Linear Optics from Closed Orbits) response matrix correction.« less

Vibronic singlet and triplet steady-state interplay emissions in phenazine-based 1,2,3-triazole films

NASA Astrophysics Data System (ADS)

Costa, Bárbara B. A.; Souza, Paula D. C.; Gontijo, Rafael N.; Jardim, Guilherme A. M.; Moreira, Roberto L.; da Silva, Eufrânio N.; Cury, Luiz A.

2018-03-01

Photoluminescence and phosphorescence emissions of solid-state phenazine films were investigated in steady-state experimental conditions. Important discrepancies were observed for blended films where a host optically inert matrix was introduced to disperse the probe molecules. A vibronic spin-orbit phosphorescent emission clearly appeared, while for the films solely composed by the probe molecules, the phosphorescence broadened and presented a structureless shape, shifted to longer wavelengths. Further Arrhenius behavior analysis on the photoluminescent and phosphorescent emissions on temperature, corroborated the direct and reverse intersystem crossing interplay between singlet and triplet states. Molecular aggregation is responsible for the deterioration of non-blended triazole films phosphorescence.

DynAstVO : a Europlanet database of NEA orbits

NASA Astrophysics Data System (ADS)

Desmars, J.; Thuillot, W.; Hestroffer, D.; David, P.; Le Sidaner, P.

2017-09-01

DynAstVO is a new orbital database developed within the Europlanet 2020 RI and the Virtual European Solar and Planetary Access (VESPA) frameworks. The database is dedicated to Near-Earth asteroids and provide parameters related to orbits: osculating elements, observational information, ephemeris through SPICE kernel, and in particular, orbit uncertainty and associated covariance matrix. DynAstVO is daily updated on a automatic process of orbit determination on the basis of the Minor Planet Electronic Circulars that reports new observations or the discover of a new asteroid. This database conforms to EPN-TAP environment and is accessible through VO protocols and on the VESPA portal web access (http://vespa.obspm.fr/). A comparison with other classical databases such as Astorb, MPCORB, NEODyS and JPL is also presented.

Laboratory Reproduction and Failure Analysis of Cracked Orbiter Reaction Control System Niobium Thruster Injectors

NASA Technical Reports Server (NTRS)

Jacobs, Jeremy B.; Castner, Willard L.

2007-01-01

A viewgraph presentation describing cracks and failure analysis of an orbiter reaction control system is shown. The topics include: 1) Endeavour STS-113 Landing; 2) RCS Thruster; 3) Thruster Cross-Section; 4) RCS Injector; 5) RCS Thruster, S/N 120l 6) Counterbore Cracks; 7) Relief Radius Cracks; 8) RCS Thruster Cracking History; 9) Thruster Manufacturing Timelines; 10) Laboratory Reproduction of Injector Cracking; 11) The Brownfield Specimen; 12) HF EtchantTests/Specimen Loading; 13) Specimen #3 HF + 600F; 14) Specimen #3 IG Fracture; 15) Specimen #5 HF + 600F; 16) Specimen #5 Popcorn ; 17) Specimen #5 Cleaned and Bent; 18) HF Exposure Test Matrix; 19) Krytox143AC Tests; 20) KrytoxTests/Specimen Loading; 21) Specimen #13 Krytox + 600F; and 22) KrytoxExposure Test Matrix.

A Low Cost Approach to Simultaneous Orbit, Attitude, and Rate Estimation Using an Extended Kalman Filter

NASA Technical Reports Server (NTRS)

Deutschmann, Julie; Harman, Rick; Bar-Itzhack, Itzhack

1998-01-01

An innovative approach to autonomous attitude and trajectory estimation is available using only magnetic field data and rate data. The estimation is performed simultaneously using an Extended Kalman Filter, a well known algorithm used extensively in onboard applications. The magnetic field is measured on a satellite by a magnetometer, an inexpensive and reliable sensor flown on virtually all satellites in low earth orbit. Rate data is provided by a gyro, which can be costly. This system has been developed and successfully tested in a post-processing mode using magnetometer and gyro data from 4 satellites supported by the Flight Dynamics Division at Goddard. In order for this system to be truly low cost, an alternative source for rate data must be utilized. An independent system which estimate spacecraft rate has been successfully developed and tested using only magnetometer data or a combination of magnetometer data and sun sensor data, which is less costly than a gyro. This system also uses an Extended Kalman Filter. Merging the two systems will provide an extremely low cost, autonomous approach to attitude and trajectory estimation. In this work we provide the theoretical background of the combined system. The measurement matrix is developed by combining the measurement matrix of the orbit and attitude estimation EKF with the measurement matrix of the rate estimation EKF, which is composed of a pseudo-measurement which makes the effective measurement a function of the angular velocity. Associated with this is the development of the noise covariance matrix associated with the original measurement combined with the new pseudo-measurement. In addition, the combination of the dynamics from the two systems is presented along with preliminary test results.

A low cost approach to simultaneous orbit, attitude, and rate estimation using an extended Kalman filter

NASA Technical Reports Server (NTRS)

Deutschmann, Julie; Harman, Rick; Bar-Itzhack, Itzhack

1998-01-01

An innovative approach to autonomous attitude and trajectory estimation is available using only magnetic field data and rate data. The estimation is performed simultaneously using an Extended Kalman Filter (EKF), a well known algorithm used extensively in onboard applications. The magnetic field is measured on a satellite by a magnetometer, an inexpensive and reliable sensor flown on virtually all satellites in low earth orbit. Rate data is provided by a gyro, which can be costly. This system has been developed and successfully tested in a post-processing mode using magnetometer and gyro data from 4 satellites supported by the Flight Dynamics Division at Goddard. In order for this system to be truly low cost, an alternative source for rate data must be utilized. An independent system which estimates spacecraft rate has been successfully developed and tested using only magnetometer data or a combination of magnetometer data and sun sensor data, which is less costly than a gyro. This system also uses an EKF. Merging the two systems will provide an extremely low cost, autonomous approach to attitude and trajectory estimation. In this work we provide the theoretical background of the combined system. The measurement matrix is developed by combining the measurement matrix of the orbit and attitude estimation EKF with the measurement matrix of the rate estimation EKF, which is composed of a pseudo-measurement which makes the effective measurement a function of the angular velocity. Associated with this is the development of the noise covariance matrix associated with the original measurement combined with the new pseudo-measurement. In addition, the combination of the dynamics from the two systems is presented along with preliminary test results.

Circular revisit orbits design for responsive mission over a single target

NASA Astrophysics Data System (ADS)

Li, Taibo; Xiang, Junhua; Wang, Zhaokui; Zhang, Yulin

2016-10-01

The responsive orbits play a key role in addressing the mission of Operationally Responsive Space (ORS) because of their capabilities. These capabilities are usually focused on supporting specific targets as opposed to providing global coverage. One subtype of responsive orbits is repeat coverage orbit which is nearly circular in most remote sensing applications. This paper deals with a special kind of repeating ground track orbit, referred to as circular revisit orbit. Different from traditional repeat coverage orbits, a satellite on circular revisit orbit can visit a target site at both the ascending and descending stages in one revisit cycle. This typology of trajectory allows a halving of the traditional revisit time and does a favor to get useful information for responsive applications. However the previous reported numerical methods in some references often cost lots of computation or fail to obtain such orbits. To overcome this difficulty, an analytical method to determine the existence conditions of the solutions to revisit orbits is presented in this paper. To this end, the mathematical model of circular revisit orbit is established under the central gravity model and the J2 perturbation. A constraint function of the circular revisit orbit is introduced, and the monotonicity of that function has been studied. The existent conditions and the number of such orbits are naturally worked out. Taking the launch cost into consideration, optimal design model of circular revisit orbit is established to achieve a best orbit which visits a target twice a day in the morning and in the afternoon respectively for several days. The result shows that it is effective to apply circular revisit orbits in responsive application such as reconnoiter of natural disaster.

Ballistic Missile Defense Glossary Version 3.0.

DTIC Science & Technology

1997-06-01

The suppression of background noise for the improvement of an object signal. Battlefield Area Evaluation (USA term). Best and Final Offer...field of the lens are focused. An FPA is a matrix of photon sensitive detectors which, when combined with low noise preamplifiers, provides image data...orbital planes with an orbit period of 12 hours at 10,900 nautical miles altitude. Each satellite transmits three L-band, pseudo-random noise -coded

Space shuttle system program definition. Volume 2: Technical report

NASA Technical Reports Server (NTRS)

1972-01-01

The Phase B Extension of the Space Shuttle System Program Definition study was redirected to apply primary effort to consideration of space shuttle systems utilizing either recoverable pressure fed liquids or expendable solid rocket motor boosters. Two orbiter configurations were to be considered, one with a 15x60 foot payload bay with a 65,000 lb, due East, up-payload capability and the other with a 14x45 payload bay with 45,000 lb, of due East, up-payload. Both were to use three SSME engines with 472,000 lb of vacuum thrust each. Parallel and series burn ascent modes were to be considered for the launch configurations of primary interest. A recoverable pump-fed booster is included in the study in a series burn configuration with the 15x60 orbiter. To explore the potential of the swing engine orbiter configuration in the pad abort case, it is included in the study matrix in two launch configurations, a series burn pressure fed BRB and a parallel burn SRM. The resulting matrix of configuration options is shown. The principle objectives of this study are to evaluate the cost and technical differences between the liquid and solid propellant booster systems and to assess the development and operational cost savings available with a smaller orbiter.

Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response

DOE PAGES

Yanai, Takeshi; Fann, George I.; Beylkin, Gregory; ...

2015-02-25

Using the fully numerical method for time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation we use a multiresolution analysis (MRA) approach to present our findings. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. Moreover, the integral equation is efficiently and adaptively solved using amore » numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H 2, Be, N 2, H 2O, and C 2H 4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. Finally, we introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.« less

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

Karabacak, Özkan, E-mail: ozkan2917@gmail.com; Department of Electronic Systems, Aalborg University, 9220 Aalborg East; Alikoç, Baran, E-mail: alikoc@itu.edu.tr

Motivated by the chaos suppression methods based on stabilizing an unstable periodic orbit, we study the stability of synchronized periodic orbits of coupled map systems when the period of the orbit is the same as the delay in the information transmission between coupled units. We show that the stability region of a synchronized periodic orbit is determined by the Floquet multiplier of the periodic orbit for the uncoupled map, the coupling constant, the smallest and the largest Laplacian eigenvalue of the adjacency matrix. We prove that the stabilization of an unstable τ-periodic orbit via coupling with delay τ is possiblemore » only when the Floquet multiplier of the orbit is negative and the connection structure is not bipartite. For a given coupling structure, it is possible to find the values of the coupling strength that stabilizes unstable periodic orbits. The most suitable connection topology for stabilization is found to be the all-to-all coupling. On the other hand, a negative coupling constant may lead to destabilization of τ-periodic orbits that are stable for the uncoupled map. We provide examples of coupled logistic maps demonstrating the stabilization and destabilization of synchronized τ-periodic orbits as well as chaos suppression via stabilization of a synchronized τ-periodic orbit.« less

Rotational energy transfer of SH(X2Π, v''=0, J''=0.5-10.5) by collision with Ar: Λ-doublet resolved transition propensity.

PubMed

Tsai, Po-Yu; Lin, King-Chuen

2012-01-16

The behavior of Λ-doublet resolved rotational energy transfer (RET) by Ar collisions within the SH(X(2)Π, v''=0) state is characterized. The matrix elements of terms in the interaction potential responsible for interference effects are calculated to explain the propensity rules for collision-induced transitions within and between spin-orbit manifolds. In this manner, the physical mechanisms responsible for the F(1)-F(1), F(2)-F(2), and F(1)-F(2) transitions may be reasonably identified. As collision energy increases, the propensity for collisional population of the final e or f level is replaced by the e/f-conserving propensity. Such a change in propensity rule can be predicted in terms of energy sudden approximation at high J limit for the pure Hund's case scheme. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Universal relations for spin-orbit-coupled Fermi gas near an s -wave resonance

NASA Astrophysics Data System (ADS)

Zhang, Pengfei; Sun, Ning

2018-04-01

Synthetic spin-orbit-coupled quantum gases have been widely studied both experimentally and theoretically in the past decade. As shown in previous studies, this modification of single-body dispersion will in general couple different partial waves of the two-body scattering and thus distort the wave function of few-body bound states which determines the short-distance behavior of many-body wave function. In this work, we focus on the two-component Fermi gas with one-dimensional or three-dimensional spin-orbit coupling (SOC) near an s -wave resonance. Using the method of effective field theory and the operator product expansion, we derive universal relations for both systems, including the adiabatic theorem, viral theorem, and pressure relation, and obtain the momentum distribution matrix 〈ψa†(q ) ψb(q ) 〉 at large q (a ,b are spin indices). The momentum distribution matrix shows both spin-dependent and spatial anisotropic features. And the large momentum tail is modified at the subleading order thanks to the SOC. We also discuss the experimental implication of these results depending on the realization of the SOC.

Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory.

PubMed

Kussmann, Jörg; Ochsenfeld, Christian

2007-08-07

Details of a new density matrix-based formulation for calculating nuclear magnetic resonance chemical shifts at both Hartree-Fock and density functional theory levels are presented. For systems with a nonvanishing highest occupied molecular orbital-lowest unoccupied molecular orbital gap, the method allows us to reduce the asymptotic scaling order of the computational effort from cubic to linear, so that molecular systems with 1000 and more atoms can be tackled with today's computers. The key feature is a reformulation of the coupled-perturbed self-consistent field (CPSCF) theory in terms of the one-particle density matrix (D-CPSCF), which avoids entirely the use of canonical MOs. By means of a direct solution for the required perturbed density matrices and the adaptation of linear-scaling integral contraction schemes, the overall scaling of the computational effort is reduced to linear. A particular focus of our formulation is to ensure numerical stability when sparse-algebra routines are used to obtain an overall linear-scaling behavior.

Spacelab user implementation assessment study. Volume 1: Concept development and evaluation

NASA Technical Reports Server (NTRS)

1975-01-01

The total matrix of alternate Spacelab processing concepts and the rejection rationale utilized to reduce the matrix of 243 alternates to the final candidate processing concepts are developed. The work breakdown structure used for the systematic estimation and compilation of integration and checkout resources is presented along with descriptors of each element. Program models are provided of the space transportation system, the Spacelab, the orbiter, and the ATL that were used as the basis for the study trades, analyses, and optimizations. Resource requirements for all processing concepts are summarized along with the optimizations of the processing concepts. Concept evaluations including flight-rate sensitivities of the GSE, facilities, Spacelab hardware elements, and personnel are delineated. An analysis is presented of the applicability of the candidate concepts to potential spacelab users. The impact of the use of the western test range as an orbiter/spacelab launch site on the candidate processing concepts is evaluated. An assessment of the geographical co-location of experiment, Spacelab, and orbiter-cargo integration is included. Ownership options of the support module/system igloo are discussed.

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

Yanai, Takeshi; Fann, George I.; Beylkin, Gregory

Using the fully numerical method for time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation we use a multiresolution analysis (MRA) approach to present our findings. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. Moreover, the integral equation is efficiently and adaptively solved using amore » numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H 2, Be, N 2, H 2O, and C 2H 4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. Finally, we introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.« less

Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model

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

Li, S.; Kaushal, N.; Wang, Y.

Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that themore » self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.« less

Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model

DOE PAGES

Li, S.; Kaushal, N.; Wang, Y.; ...

2016-12-12

Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that themore » self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.« less

A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme

NASA Astrophysics Data System (ADS)

Ochsenfeld, Christian; Head-Gordon, Martin

1997-05-01

To exploit the exponential decay found in numerical studies for the density matrix and its derivative with respect to nuclear displacements, we reformulate the coupled perturbed self-consistent field (CPSCF) equations and a quadratically convergent SCF (QCSCF) method for Hartree-Fock and density functional theory within a local density matrix-based scheme. Our D-CPSCF (density matrix-based CPSCF) and D-QCSCF schemes open the way for exploiting sparsity and to achieve asymptotically linear scaling of computational complexity with molecular size ( M), in case of D-CPSCF for all O( M) derivative densities. Furthermore, these methods are even for small molecules strongly competitive to conventional algorithms.

Composite materials for space applications

NASA Technical Reports Server (NTRS)

Rawal, Suraj P.; Misra, Mohan S.; Wendt, Robert G.

1990-01-01

The objectives of the program were to: generate mechanical, thermal, and physical property test data for as-fabricated advanced materials; design and fabricate an accelerated thermal cycling chamber; and determine the effect of thermal cycling on thermomechanical properties and dimensional stability of composites. In the current program, extensive mechanical and thermophysical property tests of various organic matrix, metal matrix, glass matrix, and carbon-carbon composites were conducted, and a reliable database was constructed for spacecraft material selection. Material property results for the majority of the as-fabricated composites were consistent with the predicted values, providing a measure of consolidation integrity attained during fabrication. To determine the effect of thermal cycling on mechanical properties, microcracking, and thermal expansion behavior, approximately 500 composite specimens were exposed to 10,000 cycles between -150 and +150 F. These specimens were placed in a large (18 cu ft work space) thermal cycling chamber that was specially designed and fabricated to simulate one year low earth orbital (LEO) thermal cycling in 20 days. With this rate of thermal cycling, this is the largest thermal cycling unit in the country. Material property measurements of the thermal cycled organic matrix composite laminate specimens exhibited less than 24 percent decrease in strength, whereas, the remaining materials exhibited less than 8 percent decrease in strength. The thermal expansion response of each of the thermal cycled specimens revealed significant reduction in hysteresis and residual strain, and the average CTE values were close to the predicted values.

Theoretical treatment of the spin-orbit coupling in the rare gas oxides NeO, ArO, KrO, and XeO

NASA Technical Reports Server (NTRS)

Langhoff, S. R.

1980-01-01

Off-diagonal spin-orbit matrix elements are calculated as a function of internuclear distance for the rare gas oxides NeO, ArO, KrO, and XeO using the full microscopic spin-orbit Hamiltonian, including all one- and two-electron integrals, and POL-CI wave functions comparable to those of Dunning and Hay (1977). A good agreement was found when comparing these results in detail with the calculations of Cohen, Wadt and Hay (1979) that utilize an effective one-electron one-center spin-orbit operator. For the rare gas oxide molecules, it is suggested that the numerical results are a more sensitive test of the wave functions (particularly to the extent of charge transfer) than the exact evaluation of all terms in the full spin-orbit operator.

Demonstration of the DSST State Transition Matrix Time-Update Properties Using the Linux GTDS Program

DTIC Science & Technology

2011-09-01

by a single mean equinoctial element set . EGP Orbit Determination Test Cases Rev 25 14 All of the EGP test cases employ the same observation...the non-singular equinoctial mean elements is more linear and this has positive implications for orbit determination processes based on the semi...by a single mean equinoctial element set . 5. CONCLUSIONS The GTDS Semi-analytical Satellite Theory (DSST) architecture has been extended to

A multiple-orbit time-of-flight mass spectrometer based on a low energy electrostatic storage ring

NASA Astrophysics Data System (ADS)

Sullivan, M. R.; Spanjers, T. L.; Thorn, P. A.; Reddish, T. J.; Hammond, P.

2012-11-01

The results are presented for an electrostatic storage ring, consisting of two hemispherical deflector analyzers (HDA) connected by two separate sets of cylindrical lenses, used as a time-of-flight mass spectrometer. Based on the results of charged particle simulations and formal matrix model, the Ion Storage Ring is capable of operating with multiple stable orbits, for both single and multiply charged ions simultaneously.

Creation of biological module for self-regulating ecological system by the way of polymerization of composite materials in free space.

PubMed

Kondyurin, A; Lauke, B; Kondyurina, I; Orba, E

2004-01-01

The large-size frame of space ship and space station can be created with the use of the technology of the polymerization of fiber-filled composites and a liquid reactionable matrix applied in free space or on the other space body when the space ship or space station will be used during a long period of time. For the polymerization of the station frame the fabric impregnated with a long-life polymer matrix (prepreg) is prepared in terrestrial conditions and, after folding, can be shipped in a compact container to orbit and kept folded on board the station. In due time the prepreg is carried out into free space and unfolded. Then a reaction of matrix polymerization starts. After reaction of polymerization the durable frame is ready for exploitation. After that, the frame can be filled out with air, the apparatus and life support systems. The technology can be used for creation of biological frame as element of self regulating ecological system, and for creation of technological frame which can be used for a production of new materials on Earth orbit in microgravity conditions and on other space bodies (Mars, Moon, asteroids) for unique high price mineral extraction. Based on such technology a future space base on Earth orbit with volume of 10(6) m3 and a crew of 100 astronauts is considered. c2004 COSPAR. Published by Elsevier Ltd. All rights reserved.

Fabrication and Testing of Ceramic Matrix Composite Propulsion Components

NASA Technical Reports Server (NTRS)

Effinger, Michael R.; Clinton, R. G., Jr.; Dennis, Jay; Elam, Sandy; Genge, Gary; Eckel, Andy; Jaskowiak, Martha H.; Kiser, J. Douglas; Lang, Jerry

2000-01-01

A viewgraph presentation outlines NASA's goals for the Second and Third Generation Reusable Launch Vehicles, placing emphasis on improving safety and decreasing the cost of transporting payloads to orbit. The use of ceramic matrix composite (CMC) technology is discussed. The development of CMC components, such as the Simplex CMC Blisk, cooled CMC nozzle ramps, cooled CMC thrust chambers, and CMC gas generators, are described, including challenges, test results, and likely future developments.

Efficient Trajectory Propagation for Orbit Determination Problems

NASA Technical Reports Server (NTRS)

Roa, Javier; Pelaez, Jesus

2015-01-01

Regularized formulations of orbital motion apply a series of techniques to improve the numerical integration of the orbit. Despite their advantages and potential applications little attention has been paid to the propagation of the partial derivatives of the corresponding set of elements or coordinates, required in many orbit-determination scenarios and optimization problems. This paper fills this gap by presenting the general procedure for integrating the state-transition matrix of the system together with the nominal trajectory using regularized formulations and different sets of elements. The main difficulty comes from introducing an independent variable different from time, because the solution needs to be synchronized. The correction of the time delay is treated from a generic perspective not focused on any particular formulation. The synchronization using time-elements is also discussed. Numerical examples include strongly-perturbed orbits in the Pluto system, motivated by the recent flyby of the New Horizons spacecraft, together with a geocentric flyby of the NEAR spacecraft.

Asteroid orbital error analysis: Theory and application

NASA Technical Reports Server (NTRS)

Muinonen, K.; Bowell, Edward

1992-01-01

We present a rigorous Bayesian theory for asteroid orbital error estimation in which the probability density of the orbital elements is derived from the noise statistics of the observations. For Gaussian noise in a linearized approximation the probability density is also Gaussian, and the errors of the orbital elements at a given epoch are fully described by the covariance matrix. The law of error propagation can then be applied to calculate past and future positional uncertainty ellipsoids (Cappellari et al. 1976, Yeomans et al. 1987, Whipple et al. 1991). To our knowledge, this is the first time a Bayesian approach has been formulated for orbital element estimation. In contrast to the classical Fisherian school of statistics, the Bayesian school allows a priori information to be formally present in the final estimation. However, Bayesian estimation does give the same results as Fisherian estimation when no priori information is assumed (Lehtinen 1988, and reference therein).

Gradient-based stochastic estimation of the density matrix

NASA Astrophysics Data System (ADS)

Wang, Zhentao; Chern, Gia-Wei; Batista, Cristian D.; Barros, Kipton

2018-03-01

Fast estimation of the single-particle density matrix is key to many applications in quantum chemistry and condensed matter physics. The best numerical methods leverage the fact that the density matrix elements f(H)ij decay rapidly with distance rij between orbitals. This decay is usually exponential. However, for the special case of metals at zero temperature, algebraic decay of the density matrix appears and poses a significant numerical challenge. We introduce a gradient-based probing method to estimate all local density matrix elements at a computational cost that scales linearly with system size. For zero-temperature metals, the stochastic error scales like S-(d+2)/2d, where d is the dimension and S is a prefactor to the computational cost. The convergence becomes exponential if the system is at finite temperature or is insulating.

A Review Of CryoSat-2/SIRAL Applications For The Monitoring Of River Water Levels

NASA Astrophysics Data System (ADS)

Bercher, Nicolas; Dinardo, Salvatore; Lucas, Bruno Manuel; Fleury, Sara; Calmant, Stephane; Femenias, Pierre; Boy, Francois; Picot, Nicolas; Benveniste, Jerome

2013-12-01

Regarding hydrology applications and particularly the monitoring of river water levels from space, the CryoSat- 2 ice mission has two main valuable characteristics: (1) its geodetic orbit and (2) the altimeter's SAR and SARin modes. The benefits of the geodetic orbit of the satellite have been illustrated in the frame of the ”20 years of progress in radar altimetry” symposium (Venice, 2012) [2]. It has been shown that, with such an orbit, the way river water level was monitored using conventional altimeters had to be revisited. In particular, using LRM mode only, CryoSat-2 allowed us to build spatio-temporal time series of the river water level, to map river's topography and eventually derive pseudo-time series and pseudo-profiles of the river. This paper focuses on the new ways to use altimetry for the monitoring of river water levels. SIRAL's (CryoSat-2 altimeter) SAR and SARin modes have the ability to deliver surface heights with an unprecedented along-track resolution of about 300 m. Moreover, using the SARin mode (involving the satellite's two antennas), the cross- track angle of the retracked echo is also available in routine. These two aspects of the SARin mode (high resolution and cross-track angle) make it a new tool to distinguish whether the retracked echo came from the sur- face of interest (e.g., a river) or any other reflective object nearby the surface of interest (e.g., another river section, lakes or temporary lake after flooding events or any other specular surfaces). We introduce the multiple benefits of using the intermediate multi-look matrix (also known as stack matrix), among them: (1) to refine and select among the multiple Doppler-beam waveforms before averaging and retracking them, and (2) to be able to study the surfaces response according to their view angle. Custom products processed at ESA (ESRIN) by Dinardo et al. [7], in the perspective of Sentinel-3, as well as official CryoSat-2 L1b and L2 products were used to illustrate these perspectives. The paper mainly introduces the potential new applications brought by SIRAL's SAR and SARin modes. Finally, combined with its really dense geodetic orbit, CryoSat-2 can be seen as a topography mission that paves the way toward the SWOT mission.

Enhanced orbital magnetic moment in FeCo nanogranules observed by Barnett effect

NASA Astrophysics Data System (ADS)

Ogata, Y.; Chudo, H.; Gu, B.; Kobayashi, N.; Ono, M.; Harii, K.; Matsuo, M.; Saitoh, E.; Maekawa, S.

2017-11-01

The gyroscopic g factor, g‧ , of FeCo nanogranules embedded in a matrix of MgF2 (FeCo-MgF2) was determined by measuring the magnetic-field generation from a rotating sample due to the Barnett effect. The g‧ value of the FeCo-MgF2 is estimated to be 1.76 ± 0.11. The orbital contribution to the magnetic moment in the FeCo nanogranules was found to be quite large compared with that in bulk FeCo, being consistent with a density-functional-theory calculation that shows that the orbital magnetic moment may increase at the FeCo/MgF2 interfaces. The result suggests that the orbital magnetic moment is enhanced by symmetry breaking at the surface of the FeCo nanogranules.

Estimated Satellite Cluster Elements in Near Circular Orbit

DTIC Science & Technology

1988-12-01

cluster is investigated. TheAon-board estimator is the U-D covariance factor’xzatiion’filter with dynamics based on the Clohessy - Wiltshire equations...Appropriate values for the velocity vector vi can be found irom the Clohessy - Wiltshire equations [9] (these equations will be explained in detail in the...explained in this text is the f matrix. The state transition matrix was developed from the Clohessy - Wiltshire equations of motion [9:page 3] as i - 2qý

A Scalable O(N) Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations

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

Osei-Kuffuor, Daniel; Fattebert, Jean-Luc

2014-01-01

Traditional algorithms for first-principles molecular dynamics (FPMD) simulations only gain a modest capability increase from current petascale computers, due to their O(N 3) complexity and their heavy use of global communications. To address this issue, we are developing a truly scalable O(N) complexity FPMD algorithm, based on density functional theory (DFT), which avoids global communications. The computational model uses a general nonorthogonal orbital formulation for the DFT energy functional, which requires knowledge of selected elements of the inverse of the associated overlap matrix. We present a scalable algorithm for approximately computing selected entries of the inverse of the overlap matrix,more » based on an approximate inverse technique, by inverting local blocks corresponding to principal submatrices of the global overlap matrix. The new FPMD algorithm exploits sparsity and uses nearest neighbor communication to provide a computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic orbitals are confined, and a cutoff beyond which the entries of the overlap matrix can be omitted when computing selected entries of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to O(100K) atoms on O(100K) processors, with a wall-clock time of O(1) minute per molecular dynamics time step.« less

A new phenomenological /τ-/α interaction

NASA Astrophysics Data System (ADS)

Heiberg-Andersen, H.; Mackintosh, R. S.; Vaagen, J. S.

2003-01-01

We present a potential model, with distinctive features, reproducing angular distributions and analyzing power data for τ- α scattering from 20 to 30 MeV τ energy with regular variation of the parameters. The distinctive features are: (1) a spin-orbit term which incorporates the influence of central depression in the α nucleus, and, (2) central terms which are strongly parity dependent. The parity dependence of the real central term is such that the odd-parity component has both a greater rms radius and greater volume integral than the even-parity component. These parity dependence characteristics had been predicted by the inversion of the RGM S-matrix. Our result supports a considerable contribution from three-nucleon exchange processes. The predicted 1/2 - level of 7Be is shifted 3 MeV relative to a previous one-level R-matrix formula fit, and depends strongly on the geometry of the spin-orbit potential.

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.

A Feasibility Study on a Parallel Mechanism for Examining the Space Shuttle Orbiter Payload Bay Radiators

NASA Technical Reports Server (NTRS)

Roberts, Rodney G.; LopezdelCastillo, Eduardo

1996-01-01

The goal of the project was to develop the necessary analysis tools for a feasibility study of a cable suspended robot system for examining the space shuttle orbiter payload bay radiators These tools were developed to address design issues such as workspace size, tension requirements on the cable, the necessary accuracy and resolution requirements and the stiffness and movement requirements of the system. This report describes the mathematical models for studying the inverse kinematics, statics, and stiffness of the robot. Each model is described by a matrix. The manipulator Jacobian was also related to the stiffness matrix, which characterized the stiffness of the system. Analysis tools were then developed based on the singular value decomposition (SVD) of the corresponding matrices. It was demonstrated how the SVD can be used to quantify the robot's performance and to provide insight into different design issues.

Strongly contracted canonical transformation theory

NASA Astrophysics Data System (ADS)

Neuscamman, Eric; Yanai, Takeshi; Chan, Garnet Kin-Lic

2010-01-01

Canonical transformation (CT) theory describes dynamic correlation in multireference systems with large active spaces. Here we discuss CT theory's intruder state problem and why our previous approach of overlap matrix truncation becomes infeasible for sufficiently large active spaces. We propose the use of strongly and weakly contracted excitation operators as alternatives for dealing with intruder states in CT theory. The performance of these operators is evaluated for the H2O, N2, and NiO molecules, with comparisons made to complete active space second order perturbation theory and Davidson-corrected multireference configuration interaction theory. Finally, using a combination of strongly contracted CT theory and orbital-optimized density matrix renormalization group theory, we evaluate the singlet-triplet gap of free base porphin using an active space containing all 24 out-of-plane 2p orbitals. Modeling dynamic correlation with an active space of this size is currently only possible using CT theory.

Low-temperature anomalies in the dynamic elastic moduli of cubic AIIBVI crystals with 3d-transition metal impurities

NASA Astrophysics Data System (ADS)

Lonchakov, A. T.

2011-04-01

A negative paramagnetic contribution to the dynamic elastic moduli is identified in AIIBVI:3d wide band-gap compounds for the first time. It appears as a paramagnetic elastic, or, briefly, paraelastic, susceptibility. These compounds are found to have a linear temperature dependence for the inverse paraelastic susceptibility. This is explained by a contribution from the diagonal matrix elements of the orbit-lattice interaction operators in the energy of the spin-orbital states of the 3d-ion as a function of applied stress (by analogy with the Curie contribution to the magnetic susceptibility). The inverse paraelastic susceptibility of AIIBVI crystals containing non-Kramers 3d-ions is found to deviate from linearity with decreasing temperature and reaches saturation. This effect is explained by a contribution from nondiagonal matrix elements (analogous to the well known van Vleck contribution to the magnetic susceptibility of paramagnets).

The dynamics and control of large flexible space structures-IV

NASA Technical Reports Server (NTRS)

Bainum, P. M.; Kumar, V. K.; Krishna, R.; Reddy, A. S. S. R.

1981-01-01

The effects of solar radiation pressure as the main environmental disturbance torque were incorporated into the model of the rigid orbiting shallow shell and computer simulation results indicate that within the linear range the rigid modal amplitudes are excited in proportion to the area to mass ratio. The effect of higher order terms in the gravity-gradient torque expressions previously neglected was evaluated and found to be negligible for the size structures under consideration. A graph theory approach was employed for calculating the eigenvalues of a large flexible system by reducing the system (stiffness) matrix to lower ordered submatrices. The related reachability matrix and term rank concepts are used to verify controllability and can be more effective than the alternate numerical rank tests. Control laws were developed for the shape and orientation control of the orbiting flexible shallow shell and numerical results presented.

Collision for Li++He System. I. Potential Curves and Non-Adiabatic Coupling Matrix Elements

NASA Astrophysics Data System (ADS)

Yoshida, Junichi; O-Ohata, Kiyosi

1984-02-01

The potential curves and the non-adiabatic coupling matrix elements for the Li++He collision system were computed. The SCF molecular orbitals were constructed with the CGTO atomic bases centered on each nucleus and the center of mass of two nuclei. The SCF and CI calculations were done at various internuclear distances in the range of 0.1˜25.0 a.u. The potential energies and the wavefunctions were calculated with good approximation over whole internuclear distance. The non-adiabatic coupling matrix elements were calculated with the tentative method in which the ETF are approximately taken into account.

On the characteristic exponents of the general three-body problem

NASA Technical Reports Server (NTRS)

Broucke, R.

1976-01-01

A description is given of some properties of the characteristic exponents of the general three-body problem. The variational equations on which the analysis is based are obtained by linearizing the Lagrangian equations of motion in the neighborhood of a given known solution. Attention is given to the fundamental matrix of solutions, the characteristic equation, the three trivial solutions of the variational equations of the three-body problem, symmetric periodic orbits, and the half-period properties of symmetric periodic orbits.

Ionospheric Profiles from Ultraviolet Remote Sensing

DTIC Science & Technology

1998-01-01

remote sensing of the ionosphere from orbiting space platforms. Remote sensing of the nighttime ionosphere is a relatively straightforward process due to the absence of the complications brought about by daytime solar radiation. Further, during the nighttime hours, the O(+)-H(+) transition level in both the mid- and low-latitude ionospheres lies around 750 km, which is within the range of accuracy of the path matrix inversion. The intensity of the O(+)-e(-) recombination radiation as observed from orbiting space platforms can now be used to

Biomimetic microenvironment complexity to redress the balance between biodegradation and de novo matrix synthesis during early phase of vascular tissue engineering.

PubMed

Vatankhah, Elham; Prabhakaran, Molamma P; Ramakrishna, Seeram

2017-12-01

Physiological functionality of a tissue engineered vascular construct depends on the phenotype of smooth muscle cells (SMCs) cultured into the scaffold and mechanical robust of the construct relies on two simultaneous mechanisms including scaffold biodegradation and de novo matrix synthesis by SMCs which both can be influenced by scaffold properties and culture condition. Our focus in this study was to provide an appropriate environmental condition within tissue engineering context to meet foregoing requisites for a successful vascular regeneration. To this end, SMCs seeded onto electrospun Tecophilic/gelatin (TP(70)/gel(30)) scaffolds were subjected to orbital shear stress. Given the improvement in mechanical properties of dynamically stimulated cell-seeded constructs after a span of 10days, effect of fluctuating shear stress on scaffold biodegradation and SMC behavior was investigated. Compared to static condition, SMCs proliferated more rapidly and concomitantly built up greater collagen content in response to dynamic culture, suggesting a reasonable balance between scaffold biodegradation and matrix turnover for maintaining the structural integrity and mechanical support to seeded cells during early phase of vascular tissue engineering. Despite higher proliferation of SMCs under dynamic condition, cells preserved nearly spindle like morphology and contractile protein expression likely thanks to composition of the scaffold. Copyright © 2017 Elsevier B.V. All rights reserved.

Analysis of Preferred Directions in Phase Space for Tidal Measurements at Europa

NASA Astrophysics Data System (ADS)

Boone, D.; Scheeres, D. J.

2012-12-01

The NASA Jupiter Europa Orbiter mission requires a circular, near-polar orbit to measure Europa's Love numbers, geophysical coefficients which give insight into whether a liquid ocean exists. This type of orbit about planetary satellites is known to be unstable. The effects of Jupiter's tidal gravity are seen in changes in Europa's gravity field and surface deformation, which are sensed through doppler tracking over time and altimetry measurements respectively. These two measurement types separately determine the h and k Love numbers, a combination of which bounds how thick the ice shell of Europa is and whether liquid water is present. This work shows how the properties of an unstable periodic orbit about Europa generate preferred measurement directions in position and velocity phase space for the orbit determination process. We generate an error covariance over seven days for the orbiter state and science parameters using a periodic orbit and then disperse the orbit initial conditions in a Monte Carlo simulation according to this covariance. The dispersed orbits are shown to have a bias toward longer lifetimes and we discuss this as an effect of the stable and unstable manifolds of the periodic orbit. Using an epoch formulation of a square-root information filter, measurements aligned with the unstable manifold mapped back in time add more information to the orbit determination process than measurements aligned with the stable manifold. This corresponds to a contraction in the uncertainty of the estimate of the desired parameters, including the Love numbers. We demonstrate this mapping mathematically using a representation of the State Transition Matrix involving its eigenvectors and eigenvalues. Then using the properties of left and right eigenvectors, we show how measurements in the orbit determination process are mapped in time leading to a concentration of information at epoch. We present examples of measurements taken on different time schedules to show the effect of preferred phase space directions in the estimation process. Manifold coordinate decomposition is applied to the orbit initial conditions as well as measurement partials in the filter to show the alignment of each with the stable and unstable manifolds of the periodic orbit. The connection between orbit lifetime and regions of increased information density in phase space is made using the properties of these manifolds. Low altitude, near-polar periodic orbits with these characteristics are discussed along with the estimation results for the Love numbers, orbiter state, and orbit lifetime. Different measurement schedules and the resulting estimation performance are presented along with an analysis of information content for single measurements with respect to manifold alignment. These results allow more sensitive estimation of the tidal Love numbers and may allow measurements to be taken less frequently or compensate for corrupted data arcs. Other measurement types will be mapped in the same way using the State Transition matrix and have increased information density at epoch if aligned with the unstable manifold. In the same way, these results are applicable to planetary satellite orbiters about Enceladus or Dione since they share the governing equations of motion and properties of unstable periodic orbits.

Scout trajectory error propagation computer program

NASA Technical Reports Server (NTRS)

Myler, T. R.

1982-01-01

Since 1969, flight experience has been used as the basis for predicting Scout orbital accuracy. The data used for calculating the accuracy consists of errors in the trajectory parameters (altitude, velocity, etc.) at stage burnout as observed on Scout flights. Approximately 50 sets of errors are used in Monte Carlo analysis to generate error statistics in the trajectory parameters. A covariance matrix is formed which may be propagated in time. The mechanization of this process resulted in computer program Scout Trajectory Error Propagation (STEP) and is described herein. Computer program STEP may be used in conjunction with the Statistical Orbital Analysis Routine to generate accuracy in the orbit parameters (apogee, perigee, inclination, etc.) based upon flight experience.

Full Wave Parallel Code for Modeling RF Fields in Hot Plasmas

NASA Astrophysics Data System (ADS)

Spencer, Joseph; Svidzinski, Vladimir; Evstatiev, Evstati; Galkin, Sergei; Kim, Jin-Soo

2015-11-01

FAR-TECH, Inc. is developing a suite of full wave RF codes in hot plasmas. It is based on a formulation in configuration space with grid adaptation capability. The conductivity kernel (which includes a nonlocal dielectric response) is calculated by integrating the linearized Vlasov equation along unperturbed test particle orbits. For Tokamak applications a 2-D version of the code is being developed. Progress of this work will be reported. This suite of codes has the following advantages over existing spectral codes: 1) It utilizes the localized nature of plasma dielectric response to the RF field and calculates this response numerically without approximations. 2) It uses an adaptive grid to better resolve resonances in plasma and antenna structures. 3) It uses an efficient sparse matrix solver to solve the formulated linear equations. The linear wave equation is formulated using two approaches: for cold plasmas the local cold plasma dielectric tensor is used (resolving resonances by particle collisions), while for hot plasmas the conductivity kernel is calculated. Work is supported by the U.S. DOE SBIR program.

DBDA as a Novel Matrix for the Analyses of Small Molecules and Quantification of Fatty Acids by Negative Ion MALDI-TOF MS.

PubMed

Ling, Ling; Li, Ying; Wang, Sheng; Guo, Liming; Xiao, Chunsheng; Chen, Xuesi; Guo, Xinhua

2018-04-01

Matrix interference ions in low mass range has always been a concern when using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) to analyze small molecules (<500 Da). In this work, a novel matrix, N1,N4-dibenzylidenebenzene-1,4-diamine (DBDA) was synthesized for the analyses of small molecules by negative ion MALDI-TOF MS. Notably, only neat ions ([M-H] - ) of fatty acids without matrix interference appeared in the mass spectra and the limit of detection (LOD) reached 0.3 fmol. DBDA also has great performance towards other small molecules such as amino acids, peptides, and nucleotide. Furthermore, with this novel matrix, the free fatty acids in serum were quantitatively analyzed based on the correlation curves with correlation coefficient of 0.99. In addition, UV-Vis experiments and molecular orbital calculations were performed to explore mechanism about DBDA used as matrix in the negative ion mode. The present work shows that the DBDA matrix is a highly sensitive matrix with few interference ions for analysis of small molecules. Meanwhile, DBDA is able to precisely quantify the fatty acids in real biological samples. Graphical Abstract ᅟ.

Ray Tracing through the Edge Focusing of Rectangular Benders and an Improved Model for the Los Alamos Proton Storage Ring

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

Kolski, Jeffrey S.; Barlow, David B.; Macek, Robert J.

2011-01-01

Particle ray tracing through simulated 3D magnetic fields was executed to investigate the effective quadrupole strength of the edge focusing of the rectangular bending magnets in the Los Alamos Proton Storage Ring (PSR). The particle rays receive a kick in the edge field of the rectangular dipole. A focal length may be calculated from the particle tracking and related to the fringe field integral (FINT) model parameter. This tech note introduces the baseline lattice model of the PSR and motivates the need for an improvement in the baseline model's vertical tune prediction, which differs from measurement by .05. An improvedmore » model of the PSR is created by modifying the fringe field integral parameter to those suggested by the ray tracing investigation. This improved model is then verified against measurement at the nominal PSR operating set point and at set points far away from the nominal operating conditions. Lastly, Linear Optics from Closed Orbits (LOCO) is employed in an orbit response matrix method for model improvement to verify the quadrupole strengths of the improved model.« less

Simulation and analyses of the aeroassist flight experiment attitude update method

NASA Technical Reports Server (NTRS)

Carpenter, J. R.

1991-01-01

A method which will be used to update the alignment of the Aeroassist Flight Experiment's Inertial Measuring Unit is simulated and analyzed. This method, the Star Line Maneuver, uses measurements from the Space Shuttle Orbiter star trackers along with an extended Kalman filter to estimate a correction to the attitude quaternion maintained by an Inertial Measuring Unit in the Orbiter's payload bay. This quaternion is corrupted by on-orbit bending of the Orbiter payload bay with respect to the Orbiter navigation base, which is incorporated into the payload quaternion when it is initialized via a direct transfer of the Orbiter attitude state. The method of updating this quaternion is examined through verification of baseline cases and Monte Carlo analysis using a simplified simulation, The simulation uses nominal state dynamics and measurement models from the Kalman filter as its real world models, and is programmed on Microvax minicomputer using Matlab, and interactive matrix analysis tool. Results are presented which confirm and augment previous performance studies, thereby enhancing confidence in the Star Line Maneuver design methodology.

Quark orbital dynamics in the proton from lattice QCD: From Ji to Jaffe-Manohar orbital angular momentum

NASA Astrophysics Data System (ADS)

Engelhardt, M.

2017-05-01

Given a Wigner distribution simultaneously characterizing quark transverse positions and momenta in a proton, one can directly evaluate their cross product, i.e., quark orbital angular momentum. The aforementioned distribution can be obtained by generalizing the proton matrix elements of quark bilocal operators which define transverse momentum-dependent parton distributions (TMDs); the transverse momentum information is supplemented with transverse position information by introducing an additional nonzero momentum transfer. A gauge connection between the quarks must be specified in the quark bilocal operators; the staple-shaped gauge link path used in TMD calculations yields the Jaffe-Manohar definition of orbital angular momentum, whereas a straight path yields the Ji definition. An exploratory lattice calculation, performed at the pion mass mπ=518 MeV , is presented which quasicontinuously interpolates between the two definitions and demonstrates that their difference can be clearly resolved. The resulting Ji orbital angular momentum is confronted with traditional evaluations based on Ji's sum rule. Jaffe-Manohar orbital angular momentum is enhanced in magnitude compared to its Ji counterpart.

Effects of Orbital Lifetime Reduction on the Long-Term Earth Satellite Population as Modeled by EVOLVE 4.0

NASA Technical Reports Server (NTRS)

Krisko, Paula H.; Opiela, John N.; Liou, Jer-Chyi; Anz-Meador, Phillip D.; Theall, Jeffrey R.

1999-01-01

The latest update of the NASA orbital debris environment model, EVOLVE 4.0, has been used to study the effect of various proposed debris mitigation measures, including the NASA 25-year guideline. EVOLVE 4.0, which includes updates of the NASA breakup, solar activity, and the orbit propagator models, a GEO analysis option, and non-fragmentation debris source models, allows for the statistical modeling and predicted growth of the particle population >1 mm in characteristic length in LEO and GEO orbits. The initial implementation of this &odel has been to study the sensitivity of the overall LEO debris environment to mitigation measures designed to limit the lifetime of intact objects in LEO orbits. The mitigation measures test matrix for this study included several commonly accepted testing schemes, i.e., the variance of the maximum LEO lifetime from 10 to 50 years, the date of the initial implementation of this policy, the shut off of all explosions at some specified date, and the inclusion of disposal orbits. All are timely studies in that all scenarios have been suggested by researchers and satellite operators as options for the removal of debris from LEO orbits.

Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes

NASA Astrophysics Data System (ADS)

Lehtola, Susi; Parkhill, John; Head-Gordon, Martin

2018-03-01

We describe the implementation of orbital optimisation for the models in the perfect pairing hierarchy. Orbital optimisation, which is generally necessary to obtain reliable results, is pursued at perfect pairing (PP) and perfect quadruples (PQ) levels of theory for applications on linear polyacenes, which are believed to exhibit strong correlation in the π space. While local minima and σ-π symmetry breaking solutions were found for PP orbitals, no such problems were encountered for PQ orbitals. The PQ orbitals are used for single-point calculations at PP, PQ and perfect hextuples (PH) levels of theory, both only in the π subspace, as well as in the full σπ valence space. It is numerically demonstrated that the inclusion of single excitations is necessary also when optimised orbitals are used. PH is found to yield good agreement with previously published density matrix renormalisation group data in the π space, capturing over 95% of the correlation energy. Full-valence calculations made possible by our novel, efficient code reveal that strong correlations are weaker when larger basis sets or active spaces are employed than in previous calculations. The largest full-valence PH calculations presented correspond to a (192e,192o) problem.

Orbit Maneuver for Responsive Coverage Using Electric Propulsion

DTIC Science & Technology

2010-03-01

24 4. Results and Analysis ...Orbit Analysis ............................................................................28 Figure 3.6 Circular Orbit Analysis ...29 Figure 3.7 Elliptical Orbit Analysis

Probabilistic Thermal Analysis During Mars Reconnaissance Orbiter Aerobraking

NASA Technical Reports Server (NTRS)

Dec, John A.

2007-01-01

A method for performing a probabilistic thermal analysis during aerobraking has been developed. The analysis is performed on the Mars Reconnaissance Orbiter solar array during aerobraking. The methodology makes use of a response surface model derived from a more complex finite element thermal model of the solar array. The response surface is a quadratic equation which calculates the peak temperature for a given orbit drag pass at a specific location on the solar panel. Five different response surface equations are used, one of which predicts the overall maximum solar panel temperature, and the remaining four predict the temperatures of the solar panel thermal sensors. The variables used to define the response surface can be characterized as either environmental, material property, or modeling variables. Response surface variables are statistically varied in a Monte Carlo simulation. The Monte Carlo simulation produces mean temperatures and 3 sigma bounds as well as the probability of exceeding the designated flight allowable temperature for a given orbit. Response surface temperature predictions are compared with the Mars Reconnaissance Orbiter flight temperature data.

First-order symmetry-adapted perturbation theory for multiplet splittings.

PubMed

Patkowski, Konrad; Żuchowski, Piotr S; Smith, Daniel G A

2018-04-28

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The previously available SAPT formalisms, except for some system-specific studies for few-electron complexes, were restricted to the high-spin state of the interacting system. Thus, the new approach provides, for the first time, a SAPT-based estimate of the splittings between different spin states of the complex. We have derived and implemented the lowest-order SAPT term responsible for these splittings, that is, the first-order exchange energy. We show that within the so-called S 2 approximation commonly used in SAPT (neglecting effects that vanish as fourth or higher powers of intermolecular overlap integrals), the first-order exchange energies for all multiplets are linear combinations of two matrix elements: a diagonal exchange term that determines the spin-averaged effect and a spin-flip term responsible for the splittings between the states. The numerical factors in this linear combination are determined solely by the Clebsch-Gordan coefficients: accordingly, the S 2 approximation implies a Heisenberg Hamiltonian picture with a single coupling strength parameter determining all the splittings. The new approach is cast into both molecular-orbital and atomic-orbital expressions: the latter enable an efficient density-fitted implementation. We test the newly developed formalism on several open-shell complexes ranging from diatomic systems (Li⋯H, Mn⋯Mn, …) to the phenalenyl dimer.

First-order symmetry-adapted perturbation theory for multiplet splittings

NASA Astrophysics Data System (ADS)

Patkowski, Konrad; Żuchowski, Piotr S.; Smith, Daniel G. A.

2018-04-01

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The previously available SAPT formalisms, except for some system-specific studies for few-electron complexes, were restricted to the high-spin state of the interacting system. Thus, the new approach provides, for the first time, a SAPT-based estimate of the splittings between different spin states of the complex. We have derived and implemented the lowest-order SAPT term responsible for these splittings, that is, the first-order exchange energy. We show that within the so-called S2 approximation commonly used in SAPT (neglecting effects that vanish as fourth or higher powers of intermolecular overlap integrals), the first-order exchange energies for all multiplets are linear combinations of two matrix elements: a diagonal exchange term that determines the spin-averaged effect and a spin-flip term responsible for the splittings between the states. The numerical factors in this linear combination are determined solely by the Clebsch-Gordan coefficients: accordingly, the S2 approximation implies a Heisenberg Hamiltonian picture with a single coupling strength parameter determining all the splittings. The new approach is cast into both molecular-orbital and atomic-orbital expressions: the latter enable an efficient density-fitted implementation. We test the newly developed formalism on several open-shell complexes ranging from diatomic systems (Li⋯H, Mn⋯Mn, …) to the phenalenyl dimer.

Electro-optic analyzer of angular momentum hyperentanglement

PubMed Central

Wu, Ziwen; Chen, Lixiang

2016-01-01

Characterizing a high-dimensional entanglement is fundamental in quantum information applications. Here, we propose a theoretical scheme to analyze and characterize the angular momentum hyperentanglement that two photons are entangled simultaneously in spin and orbital angular momentum. Based on the electro-optic sampling with a proposed hyper-entanglement analyzer and the simple matrix operation using Cramer rule, our simulations show that it is possible to retrieve effectively both the information about the degree of polarization entanglement and the spiral spectrum of high-dimensional orbital angular momentum entanglement. PMID:26911530

Magnetic quantization in monolayer bismuthene

NASA Astrophysics Data System (ADS)

Chen, Szu-Chao; Chiu, Chih-Wei; Lin, Hui-Chi; Lin, Ming-Fa

The magnetic quantization in monolayer bismuthene is investigated by the generalized tight-binding model. The quite large Hamiltonian matrix is built from the tight-binding functions of the various sublattices, atomic orbitals and spin states. Due to the strong spin orbital coupling and sp3 bonding, monolayer bismuthene has the diverse low-lying energy bands such as the parabolic, linear and oscillating energy bands. The main features of band structures are further reflected in the rich magnetic quantization. Under a uniform perpendicular magnetic field (Bz) , three groups of Landau levels (LLs) with distinct features are revealed near the Fermi level. Their Bz-dependent energy spectra display the linear, square-root and non-monotonous dependences, respectively. These LLs are dominated by the combinations of the 6pz orbital and (6px,6py) orbitals as a result of strong sp3 bonding. Specifically, the LL anti-crossings only occur between LLs originating from the oscillating energy band.

Orbital extraskeletal osteosarcoma following enucleation in a cat: a case report.

PubMed

Groskopf, Brooke S; Dubielzig, Richard R; Beaumont, Stephanie L

2010-05-01

We present a unique case of a feline orbital extraskeletal osteosarcoma that developed 5 years post-enucleation. In 2002, an ophthalmologist enucleated the left eye of a 2-year-old neutered male DSH and submitted it to the Comparative Ocular Pathology Laboratory of Wisconsin (COPLOW). COPLOW diagnosed the left eye with feline diffuse iris melanoma. In June 2007, the cat presented to another veterinarian for moderate swelling of the enucleation site. Palpation suggested a firm mass along the lateral orbital rim and an exploratory orbitotomy revealed a cyst with a mass adhered to it and the ventrolateral orbital rim. The cyst and mass were excised by the veterinarian and submitted to COPLOW. COPLOW diagnosed the tissue as an orbital conjunctival inclusion cyst and an acquired orbital osteosarcoma. Following the enucleation, retained conjunctival epithelium became embedded in the connective tissue of the orbit and caused a cyst to develop. The cyst wall consisted of a myofibroblastic collagen-rich matrix and acted as a nidus of chronic irritation and tumor growth. This orbital osteosarcoma resembles feline vaccine-associated sarcomas (VAS), feline post-traumatic ocular sarcomas, and microchip-associated sarcomas in terms of it histopathology and its hypothesized pathogenesis related to exposure to antigenic material such as implanted epithelium, lens protein, vaccine components, and microchips as foreign bodies.

Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT

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

Brabec, Jiri; Lin, Lin; Shao, Meiyue

We present two iterative algorithms for approximating the absorption spectrum of molecules within linear response of time-dependent density functional theory (TDDFT) framework. These methods do not attempt to compute eigenvalues or eigenvectors of the linear response matrix. They are designed to approximate the absorption spectrum as a function directly. They take advantage of the special structure of the linear response matrix. Neither method requires the linear response matrix to be constructed explicitly. They only require a procedure that performs the multiplication of the linear response matrix with a vector. These methods can also be easily modified to efficiently estimate themore » density of states (DOS) of the linear response matrix without computing the eigenvalues of this matrix. We show by computational experiments that the methods proposed in this paper can be much more efficient than methods that are based on the exact diagonalization of the linear response matrix. We show that they can also be more efficient than real-time TDDFT simulations. We compare the pros and cons of these methods in terms of their accuracy as well as their computational and storage cost.« less

Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

DOE PAGES

Hubertus J. J. van Dam

2016-04-27

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractionalmore » occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Lastly, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.« less

Comprehensive review on the development of high mobility in oxide thin film transistors

NASA Astrophysics Data System (ADS)

Choi, Jun Young; Lee, Sang Yeol

2017-11-01

Oxide materials are one of the most advanced key technology in the thin film transistors (TFTs) for the high-end of device applications. Amorphous oxide semiconductors (AOSs) have leading technique for flat panel display (FPD), active matrix organic light emitting display (AMOLED) and active matrix liquid crystal display (AMLCD) due to their excellent electrical characteristics, such as field effect mobility ( μ FE ), subthreshold swing (S.S) and threshold voltage ( V th ). Covalent semiconductor like amorphous silicon (a-Si) is attributed to the anti-bonding and bonding states of Si hybridized orbitals. However, AOSs have not grain boundary and excellent performances originated from the unique characteristics of AOS which is the direct orbital overlap between s orbitals of neighboring metal cations. High mobility oxide TFTs have gained attractive attention during the last few years and today in display industries. It is progressively developed to increase the mobility either by exploring various oxide semiconductors or by adopting new TFT structures. Mobility of oxide thin film transistor has been rapidly increased from single digit to higher than 100 cm2/V·s in a decade. In this review, we discuss on the comprehensive review on the mobility of oxide TFTs in a decade and propose bandgap engineering and novel structure to enhance the electrical characteristics of oxide TFTs.

Canine low-grade intra-orbital myxosarcoma: case report.

PubMed

Campos, Cecília B; Nunes, Fernanda C; Gamba, Conrado O; Damasceno, Karine A; Souza, Cristina M; Campos, Liliane C; Cassali, Geovanni D

2015-05-01

The aim of this study was to evaluate important clinical, morphological, histopathological, histochemical, and immunohistochemical characteristics in order to establish the diagnosis and prognosis of a low-grade intra-orbital myxosarcoma. A mongrel dog presented a 2-year history of a neoplastic mass behind the right eye. The neoplasm presented a mesenchymal spindle and stellate cell proliferation with an abundant myxoid matrix, moderate anisocariosis, and a low mitotic index. It stained positive for vimentin, moderately positive for periodic acid-Schiff, and negative for Gomori trichrome stain and α-smooth muscle actin. One year following surgical excision, the patient remains disease free. The histological findings established a diagnosis of a rare canine intra-orbital low-grade myxosarcoma. © 2014 American College of Veterinary Ophthalmologists.

A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions

NASA Astrophysics Data System (ADS)

van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

2018-03-01

Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH4, NH3, H2O, FH, and N2) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.

Classification of Stellar Orbits Near Corotation

NASA Astrophysics Data System (ADS)

Breet, Jessica; Daniel, Kathryne J.; Bryn Mawr College Galaxy Lab

2018-01-01

The process of radial migration is frequently invoked as an important process to spiral galaxy evolution, but the physical properties that determine the efficiency of radial migration are poorly defined. In order for a star to migrate radially it must first be trapped in a resonant orbit at the corotation radius of a spiral pattern. Stars in such trapped orbits have changing average orbital radii — and thus orbital angular momenta — without any change in orbital eccentricity. It follows that transient spiral patterns can permanently rearrange the distribution of orbital angular momentum in the disk without kinematically heating it. It is also known that orbits can also have a significant dynamical response at Lindblad Resonances (LRs), where the Ultraharmonic Lindblad Resonances (ULRs) have a lesser impact on the disk. The goal of our project is to examine and constrain the efficiency of radial migration via an investigation into whether or not stars in trapped orbits have a dynamical response at the ULRs. We produced a dataset of nearly 105 orbits with initial conditions across a range of radii and 2-D velocities. We then classified these orbits into four categories based on analytic criteria for whether or not they are in trapped orbits and/or cross the ULR over 1 gigayear. Preliminary investigations show that trapped orbits that also meet the ULR have a chaotic response, putting a potential limit on the efficiency of radial migration.

Structural materials for space applications

NASA Technical Reports Server (NTRS)

Tenney, Darrel R.

1989-01-01

The long-term performance of structural materials in the space environment is a key research activity within NASA. The primary concerns for materials in low Earth orbit (LEO) are atomic oxygen erosion and space debris impact. Atomic oxygen studies have included both laboratory exposures in atomic oxygen facilities and flight exposures using the Shuttle. Characterization of atomic oxygen interaction with materials has included surface recession rates, residual mechanical properties, optical property measurements, and surface analyses to establish chemical changes. The Long Duration Exposure Facility (LDEF) is scheduled to be retrieved in 1989 and is expected to provide a wealth of data on atomic oxygen erosion in space. Hypervelocity impact studies have been conducted to establish damage mechanisms and changes in mechanical properties. Samples from LDEF will be analyzed to determine the severity of space debris impact on coatings, films, and composites. Spacecraft placed in geosynchronous Earth orbit (GEO) will be subjected to high doses of ionizing radiation which for long term exposures will exceed the damage threshold of many polymeric materials. Radiation interaction with polymers can result in chain scission and/or cross-linking. The formation of low molecular weight products in the epoxy plasticize the matrix at elevated temperatures and embrittle the matrix at low temperatures. This affects both the matrix-dominated mechanical properties and the dimensional stability of the composite. Embrittlement of the matrix at low temperatures results in enhanced matrix microcracking during thermal cycling. Matrix microcracking changes the coefficient of thermal expansion (CTE) of composite laminates and produces permanent length changes. Residual stress calculations were performed to estimate the conditions necessary for microcrack development in unirradiated and irradiated composites. The effects of UV and electron exposure on the optical properties of transparent polymer films were also examined to establish the optimum chemical structure for good radiation resistance. Thoughts on approaches to establishing accelerated testing procedures are discussed.

The matrix exponential in transient structural analysis

NASA Technical Reports Server (NTRS)

Minnetyan, Levon

1987-01-01

The primary usefulness of the presented theory is in the ability to represent the effects of high frequency linear response with accuracy, without requiring very small time steps in the analysis of dynamic response. The matrix exponential contains a series approximation to the dynamic model. However, unlike the usual analysis procedure which truncates the high frequency response, the approximation in the exponential matrix solution is in the time domain. By truncating the series solution to the matrix exponential short, the solution is made inaccurate after a certain time. Yet, up to that time the solution is extremely accurate, including all high frequency effects. By taking finite time increments, the exponential matrix solution can compute the response very accurately. Use of the exponential matrix in structural dynamics is demonstrated by simulating the free vibration response of multi degree of freedom models of cantilever beams.

Three Dimensional Orbital Stability About the Earth-Moon Equilateral Libration Points.

DTIC Science & Technology

1980-12-01

need to be rotated to the ecliptic . If e is the obliquity of the ecliptic , then the transformation matrix for this is: t F e, ’ C]u 11E -12 IF I) I...the use of the above transformation matrix. The frame for the analysis of the problem will be an Earth-centered ecliptic nonrotating rectangular system...The X-axis will point toward the vernal equinox and the Z-axis will be perpendicular to the ecliptic having the XY-plane coincident with the ecliptic

DBDA as a Novel Matrix for the Analyses of Small Molecules and Quantification of Fatty Acids by Negative Ion MALDI-TOF MS

NASA Astrophysics Data System (ADS)

Ling, Ling; Li, Ying; Wang, Sheng; Guo, Liming; Xiao, Chunsheng; Chen, Xuesi; Guo, Xinhua

2018-01-01

Matrix interference ions in low mass range has always been a concern when using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) to analyze small molecules (<500 Da). In this work, a novel matrix, N1,N4-dibenzylidenebenzene-1,4-diamine (DBDA) was synthesized for the analyses of small molecules by negative ion MALDI-TOF MS. Notably, only neat ions ([M-H]-) of fatty acids without matrix interference appeared in the mass spectra and the limit of detection (LOD) reached 0.3 fmol. DBDA also has great performance towards other small molecules such as amino acids, peptides, and nucleotide. Furthermore, with this novel matrix, the free fatty acids in serum were quantitatively analyzed based on the correlation curves with correlation coefficient of 0.99. In addition, UV-Vis experiments and molecular orbital calculations were performed to explore mechanism about DBDA used as matrix in the negative ion mode. The present work shows that the DBDA matrix is a highly sensitive matrix with few interference ions for analysis of small molecules. Meanwhile, DBDA is able to precisely quantify the fatty acids in real biological samples. [Figure not available: see fulltext.

Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix

NASA Astrophysics Data System (ADS)

Xie, Hang; Jiang, Feng; Tian, Heng; Zheng, Xiao; Kwok, Yanho; Chen, Shuguang; Yam, ChiYung; Yan, YiJing; Chen, Guanhua

2012-07-01

Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010), 10.1063/1.3475566], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.

Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe 2 S 3 : Combined ab initio and density matrix renormalization group study

DOE PAGES

Patel, Niravkumar D.; Nocera, Alberto; Alvarez, Gonzalo; ...

2016-08-10

The recent discovery of superconductivity under high pressure in the two-leg ladder compound BaFe 2S 3 [H. Takahashi et al., Nat. Mater. 14, 1008 (2015)] opens a broad avenue of research, because it represents the first report of pairing tendencies in a quasi-one-dimensional iron-based high-critical-temperature superconductor. Similarly, as in the case of the cuprates, ladders and chains can be far more accurately studied using many-body techniques and model Hamiltonians than their layered counterparts, particularly if several orbitals are active. In this publication, we derive a two-orbital Hubbard model from first principles that describes individual ladders of BaFe 2S 3. Themore » model is studied with the density matrix renormalization group. These first reported results are exciting for two reasons: (i) at half-filling, ferromagnetic order emerges as the dominant magnetic pattern along the rungs of the ladder, and antiferromagnetic order along the legs, in excellent agreement with neutron experiments; and (ii) with hole doping, pairs form in the strong coupling regime, as found by studying the binding energy of two holes doped on the half-filled system. In addition, orbital selective Mott phase characteristics develop with doping, with only oneWannier orbital receiving the hole carriers while the other remains half-filled. Lastly, these results suggest that the analysis of models for iron-based two-leg ladders could clarify the origin of pairing tendencies and other exotic properties of iron-based high-critical-temperature superconductors in general.« less

Orbiter Capability for Providing Water to the International Space Station according to the Most Probable Flight Attitudes

NASA Technical Reports Server (NTRS)

Dunaway, Brian; Edeen, Marybeth

2000-01-01

Water to be generated by, delivered to, and processed by the International Space Station (ISS) is a critical Environmental Control and Life Support (ECLS) element, especially for the early ISS missions. A significant portion of the water required by the ISS shall be provided by the Shuttle Transportation System (STS) Orbiter. The balance of water generated by the Orbiter Fuel Cells (FC), minus that water consumed by the Orbiter Flash Evaporator System (FES) and crew, is available for transfer to the ISS. During later missions, crew respired and perspired water, as well as effluent water from the Orbiter LiOH canisters, will be collected as condensate and available for transfer to the ISS. Orbiter radiator performance provides the most variance in determining the amount of net Orbiter water available for transfer to the ISS. As radiator performance decreases, the dependence upon the FES (and FC water) increases for rejecting Orbiter waste heat. Generally, radiator performance decreases as the ISS assembly size increases (especially as solar arrays are added), and also as beta angle increases. ISS solar array deployment necessitates the use of models with articulating solar arrays (for Earth local-vertical attitudes), as array position dramatically affects Orbiter radiator performance. Recent developments in the relaxation of beta angle limitations have also increased the complexity and difficulty of providing water to the ISS. Other factors that may hinder the ability to transfer water are the number of empty Contingency Water Containers (CWCs) available, duration of open-hatch time, crew activity timeline, and full CWC storage capability. A parametric study has been accomplished that provides a quick-reference table for determining expected water generation rates for ISS missions 2A.2 through 7A.1. An hourly Orbiter water generation rate is reported according to a matrix that consists of: (1) (six) significant changes in ISS assembly configuration; (2) (four) beta angles (0 deg. , +37 deg., +53 deg. , and +75 deg.); (3) the (three) most representative ISS attitudes (XPOP-O, XPOP-180 and +XVV); (4) (four) Orbiter radiator configurations (both stowed, starboard deployed, port deployed, and both deployed) and (5) the (two) conditions (radiator inlet temperatures and fuel cell power) most consistent with sleep and wake periods. Those permutations of higher probability of occurrence than others have been identified. Another parametric study has been accomplished that provides a quick-reference table for determining expected water generation rates for ISS assembly complete missions. An hourly Orbiter water generation rate is reported according to a matrix that consists of: (1) (seven) beta angles (-75 deg., -60 deg., -30 deg., 0 deg., +30 deg., +60 deg., and +75 deg.); (2) the (nine) PYR angles that define the corners of the envelope; (3) (four) Orbiter radiator configurations (both stowed, starboard deployed, port deployed, and both deployed) and (4) the (two) conditions (radiator inlet temperatures and fuel cell power) most consistent with sleep and wake periods.

Improvements to a Response Surface Thermal Model for Orion Mated to the International Space Station

NASA Technical Reports Server (NTRS)

Miller, StephenW.; Walker, William Q.

2011-01-01

This study is an extension of previous work to evaluate the applicability of Design of Experiments (DOE)/Response Surface Methodology to on-orbit thermal analysis. The goal was to determine if the methodology could produce a Response Surface Equation (RSE) that predicted the thermal model temperature results within +/-10 F. An RSE is a polynomial expression that can then be used to predict temperatures for a defined range of factor combinations. Based on suggestions received from the previous work, this study used a model with simpler geometry, considered polynomials up to fifth order, and evaluated orbital temperature variations to establish a minimum and maximum temperature for each component. A simplified Outer Mold Line (OML) thermal model of the Orion spacecraft was used in this study. The factors chosen were the vehicle's Yaw, Pitch, and Roll (defining the on-orbit attitude), the Beta angle (restricted to positive beta angles from 0 to 75), and the environmental constants (varying from cold to hot). All factors were normalized from their native ranges to a non-dimensional range from -1.0 to 1.0. Twenty-three components from the OML were chosen and the minimum and maximum orbital temperatures were calculated for each to produce forty-six responses for the DOE model. A customized DOE case matrix of 145 analysis cases was developed which used analysis points at the factor corners, mid-points, and center. From this data set, RSE s were developed which consisted of cubic, quartic, and fifth order polynomials. The results presented are for the fifth order RSE. The RSE results were then evaluated for agreement with the analytical model predictions to produce a +/-3(sigma) error band. Forty of the 46 responses had a +/-3(sigma) value of 10 F or less. Encouraged by this initial success, two additional sets of verification cases were selected. One contained 20 cases, the other 50 cases. These cases were evaluated both with the fifth order RSE and with the analytical model. For the maximum temperature predictions, 12 of the 23 components had all predictions within +/-10 F and 17 were within +/-20 F. For the minimum temperature predictions, only 4 of the 23 components (the four radiator temperatures), were within the 10 F goal. The maximum temperature RSEs were then run through 59,049 screening cases. The RSE predictions were then filtered to find 55 cases that produced the hottest temperatures. These 55 cases were then analyzed using the thermal model and the results compared against the RSE predictions. As noted earlier, 12 of the 23 responses were within +/-10 F at 17 within +/-20 F. These results demonstrate that if properly formulated, an RSE can provide a reliable, fast temperature prediction. Despite this progress, additional work is needed to determine why the minimum temperatures responses and 6 of the hot temperature responses did not produce reliable RSEs. Recommend focus areas are the model itself (arithmetic vs. diffusion nodes) and seeking consultations with statistical application experts.

Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions.

PubMed

Harris, Frank E

2016-05-28

Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance rij. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validated by showing that they yield correct results for a large number of integrals published by other investigators.

Accurate potential energy functions, non-adiabatic and spin-orbit couplings in the ZnH(+) system.

PubMed

Liang, Guiying; Liu, Xiaoting; Zhang, Xiaomei; Xu, Haifeng; Yan, Bing

2016-03-05

A high-level ab initio calculation on the ZnH(+) cation has been carried out with the multi-reference configuration interaction method plus Davison correction (MRCI+Q). The scalar relativistic effect is included by using the Douglas-Kroll-Hess (DKH) method. The calculated potential energy curves (PECs) of the 7 Λ-S states are associated with the dissociation limits of Zn(+)((2)Sg)+H((2)Sg), Zn((1)Sg)+H(+)((1)Sg), and Zn(+)((2)Pu)+H((2)Sg), respectively (The Λ-S state is labeled as (2S+1)Λ, in which Λ is the quantum number for the projection along the internuclear axis of the total electronic orbital angular momentum and S is the total electron spin). The spectroscopic constants of the bound states are determined and in good agreement with the available theoretical and experimental results. The permanent dipole moments (PDMs) of Λ-S states and the spin-orbit (SO) matrix elements between Λ-S states are also computed. The results show that the abrupt changes of the PDMs and SO matrix elements come into being for the reason of the avoided crossing between the states with the same symmetry. In addition, the non-adiabatic couplings matrix elements between Λ-S states are also evaluated. Finally, the spin-orbit couplings (SOCs) for the low-lying states are considered with Breit-Pauli operator. The SOC effect makes the 7 Λ-S states of the ZnH(+) cation split into 12 Ω states (Ω=Λ+Sz, in which Sz is projection of the total electron spin S along the internuclear Z-axis). For the (3)0(+) state, the two energy minima exhibit in the potential, which could be attributed to the formation of the new avoided crossing point. The transition dipole moments (TDMs), Franck-Condon factors, and the radiative lifetimes of the selected transitions (2)0(+)-X0(+), (3)0(+)-X0(+), (2)1-X0(+) and (3)1-X0(+) have been reported. Copyright © 2015 Elsevier B.V. All rights reserved.

A reexamination of ATS 6 magnetometer data for radially polarized Pc 3 magnetic pulsations

NASA Technical Reports Server (NTRS)

Takahashi, K.; Mcpherron, R. L.

1983-01-01

The polarization of Pc 3 (22-100 MHz) magnetic pulsations measured by the ATS 6 fluxgate magnetometer at synchronous orbit has been examined by using dynamic autospectral analysis. In contrast to the result obtained by Arthur et al. (1977) using the same data set, very few cases of radially polarized Pc 3 pulsations are found. It is suggested that satellite noise in the radial component, which depends on frequency f as 0.015/f (nT-squared/Hz), is responsible for this disagreement. In the presence of this type of noise, diagonalization of the spectral matrix can produce an erroneous major axis of polarization. Most Pc 3 pulsations classified as radially polarized by Arthur et al. appear to be a consequence of small amplitude azimuthal pulsations contaminated by satellite noise.

Matrix Formalism of Synchrobetatron Coupling

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

Huang, Xiaobiao; /SLAC

In this paper we present a complete linear synchrobetatron coupling formalism by studying the transfer matrix which describes linear horizontal and longitudinal motions. With the technique established in the linear horizontal-vertical coupling study [D. Sagan and D. Rubin, Phys. Rev. ST Accel. Beams 2, 074001 (1999)], we found a transformation to block diagonalize the transfer matrix and decouple the betatron motion and the synchrotron motion. By separating the usual dispersion term from the horizontal coordinate first, we were able to obtain analytic expressions of the transformation under reasonable approximations. We also obtained the perturbations to the betatron tune and themore » Courant-Snyder functions. The closed orbit changes due to finite energy gains at rf cavities and radiation energy losses were also studied by the 5 x 5 extended transfer matrix with the fifth column describing kicks in the 4-dimension phase space.« less

Space Shuttle communications RF switch matrix

NASA Technical Reports Server (NTRS)

Winch, R.

1979-01-01

The Shuttle Orbiter communications equipment includes phase modulation (PM) and frequency modulation (FM) channels. The PM section has the capability of routing high levels of energy (175 W) from any one of four transmitters to any one of four antennas, mutually exclusive. The FM channel uses a maximum of 15-W power routed from either of two transmitters to one of two antennas, mutually exclusive. The paper describes the design and the theory of a logic-controlled RF switch matrix devised for the purposes cited. Both PM and FM channels are computer-controlled with manual overrides. The logic interface is realized with CMOS logic for low power consumption and high noise immunity. The interior of the switch matrix is maintained at a pressure of 15 psi (90% nitrogen, 10% helium) by an electron beam-welded encapsulation. The computational results confirm the viability of the RF switch matrix concept.

A TEM Investigation of the Fine-Grained Matrix of the Martian Basaltic Breccia NWA 7034

NASA Technical Reports Server (NTRS)

Muttik, N.; Keller, L. P.; Agee, C. B.; McCubbin, F. M.; Santos, A. R.; Rahman, Z.

2014-01-01

The martian basaltic breccia NWA 7034 is characterized by fine-grained groundmass containing several different types of mineral grains and lithologic clasts. The matrix composition closely resembles Martian crustal rock and soil composition measured by recent rover and orbiter missions. The first results of NWA 7034 suggest that the brecciation of this martian meteorite may have formed due to eruptive volcanic processes; however, impact related brecciation processes have been proposed for paired meteorites NWA 7533 and NWA 7475]. Due to the very fine grain size of matrix, its textural details are difficult to resolve by optical and microprobe observations. In order to examine the potential nature of brecciation, transmission electron microscopy (TEM) studies combined with focused ion-beam technique (FIB) has been undertaken. Here we present the preliminary observations of fine-grained groundmass of NWA 7034 from different matrix areas by describing its textural and mineralogical variations and micro-structural characteristics.

Probing electronic wave functions of sodium-doped clusters: Dyson orbitals, anisotropy parameters, and ionization cross-sections

DOE PAGES

Gunina, Anastasia O.; Krylov, Anna I.

2016-11-14

We apply high-level ab initio methods to describe the electronic structure of small clusters of ammonia and dimethylether (DME) doped with sodium, which provide a model for solvated electrons. We investigate the effect of the solvent and cluster size on the electronic states. We consider both energies and properties, with a focus on the shape of the electronic wave function and the related experimental observables such as photoelectron angular distributions. The central quantity in modeling photoionization experiments is the Dyson orbital, which describes the difference between the initial N-electron and final (N-1)-electron states of a system. Dyson orbitals enter themore » expression of the photoelectron matrix element, which determines total and partial photoionization cross-sections. We compute Dyson orbitals for the Na(NH3)n and Na(DME)m clusters using correlated wave functions (obtained with equation-of-motion coupled-cluster model for electron attachment with single and double substitutions) and compare them with more approximate Hartree-Fock and Kohn-Sham orbitals. As a result, we also analyze the effect of correlation and basis sets on the shapes of Dyson orbitals and the experimental observables.« less

Dissociative recombination of O2(+), NO(+) and N2(+)

NASA Technical Reports Server (NTRS)

Guberman, S. L.

1983-01-01

A new L(2) approach for the calculation of the threshold molecular capture width needed for the determination of DR cross sections was developed. The widths are calculated with Fermi's golden rule by substituting Rydberg orbitals for the free electron continuum coulomb orbital. It is shown that the calculated width converges exponentially as the effective principal quantum number of the Rydberg orbital increases. The threshold capture width is then easily obtained. Since atmospheric recombination involves very low energy electrons, the threshold capture widths are essential to the calculation of DR cross sections for the atmospheric species studied here. The approach described makes use of bound state computer codes already in use. A program that collects width matrix elements over CI wavefunctions for the initial and final states is described.

The Mars Express - NASA Project at JPL

NASA Technical Reports Server (NTRS)

Thompson, Thomas W.; Horttor, Richard L.; Acton, C. H., Jr.; Zamani, P.; Johnson, W. T. K.; Plaut, J. J.; Holmes, D. P.; No, S.; Asmar, S. W.; Goltz, G.

2006-01-01

This viewgraph presentation gives a general overview of the Mars Express NASA Project at JPL. The contents include: 1) Mars Express/NASA Project Overview; 2) Experiment-Investigator Matrix; 3) Mars Express Support of NASA's Mars Exploration Objectives; 4) U.S./NASA Support of Mars Express; 5) Mars Express Schedule (2003-2007); 6) Mars Express Data Rates; 7) MARSIS Overview Results; 8) MARSIS with Antennas Deployed; 9) MARSIS Science Objectives; 10) Mars Advanced Radar for Subsurface and Ionospheric Sounding (MARSIS) Experiment Overview; 11) Mars Express Orbit Evolution; 12) MARSIS Science - Subsurface Sounding; 13) MARSIS-North Polar Ice Cap; 14) MARSIS Data-Buried Basin; 15) MARSIS over a Crater Basin; 16) MARSIS-Buried Basin; 17) Ionogram - Orbit 2032 (example from Science paper); 18) Ionogram-Orbit 2018 (example from Science paper); and 19) Recent MARSIS Results ESA Press Releases.

Covalency in Americium(III) Hexachloride

DOE PAGES

Cross, Justin Neil; Su, Jing; Batista, Enrigue R.; ...

2017-06-14

Developing a better understanding of covalency (or orbital mixing) is of fundamental importance. Covalency occupies a central role in directing chemical and physical properties for almost any given compound or material. Hence, the concept of covalency has potential to generate broad and substantial scientific advances, ranging from biological applications to condensed matter physics. Given the importance orbital mixing combined with the difficultly in measuring covalency, estimating or inferring covalency often leads to fiery debate. Consider the 60-year controversy sparked by SEABORG and COWORKERS (1954) when it was proposed that covalency from 5f-orbitals contributed to the unique behavior of americium inmore » chloride matrixes. Herein, we describe the use of ligand K-edge X-ray absorption spectroscopy (XAS) and electronic structure calculations to quantify the extent of covalent bonding in – arguably – one of the most difficult systems to study, the Am–Cl interaction within AmCl 6 3-. We observed both 5fand 6d-orbital mixing with the Cl-3p orbitals; however, contributions from the 6d-orbitals were more substantial. Comparisons with the isoelectronic EuCl 6 3- indicated similar bonding for the Am III 6d- and Eu III 5d-orbitals. Meanwhile, the results confirmed SEABORG’S 1954 hypothesis that Am III 5f-orbital covalency was more substantial than 4forbital mixing for Eu III.« less

Experimental study of the rearrangements of valence protons and neutrons amongst single-particle orbits during double- β decay in Mo 100

DOE PAGES

Freeman, S. J.; Sharp, D. K.; McAllister, S. A.; ...

2017-11-27

The rearrangements of protons and neutrons amongst the valence single-particle orbitals during double-beta decay of Mo-100 have been determined by measuring cross sections in (d, p), (p, d), (He-3, a), and (He-3, d) reactions on Mo-98,Mo-100 and Ru-100,Ru-102 targets. The deduced nucleon occupancies reveal significant discrepancies when compared with theoretical calculations; the same calculations have previously been used to determine the nuclear matrix element associated with the decay probability of double-beta decay of the Mo-100 system.

Experimental study of the rearrangements of valence protons and neutrons amongst single-particle orbits during double- β decay in Mo 100

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

Freeman, S. J.; Sharp, D. K.; McAllister, S. A.

The rearrangements of protons and neutrons amongst the valence single-particle orbitals during double-beta decay of Mo-100 have been determined by measuring cross sections in (d, p), (p, d), (He-3, a), and (He-3, d) reactions on Mo-98,Mo-100 and Ru-100,Ru-102 targets. The deduced nucleon occupancies reveal significant discrepancies when compared with theoretical calculations; the same calculations have previously been used to determine the nuclear matrix element associated with the decay probability of double-beta decay of the Mo-100 system.

Experimental study of the rearrangements of valence protons and neutrons amongst single-particle orbits during double-β decay in 100Mo

NASA Astrophysics Data System (ADS)

Freeman, S. J.; Sharp, D. K.; McAllister, S. A.; Kay, B. P.; Deibel, C. M.; Faestermann, T.; Hertenberger, R.; Mitchell, A. J.; Schiffer, J. P.; Szwec, S. V.; Thomas, J. S.; Wirth, H.-F.

2017-11-01

The rearrangements of protons and neutrons amongst the valence single-particle orbitals during double-β decay of 100Mo have been determined by measuring cross sections in (d ,p ), (p ,d ), (3He,α ), and (3He,d ) reactions on Mo,10098 and Ru,102100 targets. The deduced nucleon occupancies reveal significant discrepancies when compared with theoretical calculations; the same calculations have previously been used to determine the nuclear matrix element associated with the decay probability of double-β decay of the 100Mo system.

An optimum organizational structure for a large earth-orbiting multidisciplinary space base. Ph.D. Thesis - Fla. State Univ., 1973

NASA Technical Reports Server (NTRS)

Ragusa, J. M.

1975-01-01

An optimum hypothetical organizational structure was studied for a large earth-orbiting, multidisciplinary research and applications space base manned by a crew of technologists. Because such a facility does not presently exist, in situ empirical testing was not possible. Study activity was, therefore, concerned with the identification of a desired organizational structural model rather than with the empirical testing of the model. The essential finding of this research was that a four-level project type total matrix model will optimize the efficiency and effectiveness of space base technologists.

An optimum organizational structure for a large earth-orbiting multidisciplinary Space Base

NASA Technical Reports Server (NTRS)

Ragusa, J. M.

1973-01-01

The purpose of this exploratory study was to identify an optimum hypothetical organizational structure for a large earth-orbiting multidisciplinary research and applications (R&A) Space Base manned by a mixed crew of technologists. Since such a facility does not presently exist, in situ empirical testing was not possible. Study activity was, therefore, concerned with the identification of a desired organizational structural model rather than the empirical testing of it. The essential finding of this research was that a four-level project type 'total matrix' model will optimize the efficiency and effectiveness of Space Base technologists.

Tight-binding model for borophene and borophane

NASA Astrophysics Data System (ADS)

Nakhaee, M.; Ketabi, S. A.; Peeters, F. M.

2018-03-01

Starting from the simplified linear combination of atomic orbitals method in combination with first-principles calculations, we construct a tight-binding (TB) model in the two-centre approximation for borophene and hydrogenated borophene (borophane). The Slater and Koster approach is applied to calculate the TB Hamiltonian of these systems. We obtain expressions for the Hamiltonian and overlap matrix elements between different orbitals for the different atoms and present the SK coefficients in a nonorthogonal basis set. An anisotropic Dirac cone is found in the band structure of borophane. We derive a Dirac low-energy Hamiltonian and compare the Fermi velocities with that of graphene.

Swift/BAT Calibration and Spectral Response

NASA Technical Reports Server (NTRS)

Parsons, A.

2004-01-01

The Burst Alert Telescope (BAT) aboard NASA#s Swift Gamma-Ray Burst Explorer is a large coded aperture gamma-ray telescope consisting of a 2.4 m (8#) x 1.2 m (4#) coded aperture mask supported 1 meter above a 5200 square cm area detector plane containing 32,768 individual 4 mm x 4 mm x 2 mm CZT detectors. The BAT is now completely assembled and integrated with the Swift spacecraft in anticipation of an October 2004 launch. Extensive ground calibration measurements using a variety of radioactive sources have resulted in a moderately high fidelity model for the BAT spectral and photometric response. This paper describes these ground calibration measurements as well as related computer simulations used to study the efficiency and individual detector properties of the BAT detector array. The creation of a single spectral response model representative of the fully integrated BAT posed an interesting challenge and is at the heart of the public analysis tool #batdrmgen# which computes a response matrix for any given sky position within the BAT FOV. This paper will describe the batdrmgen response generator tool and conclude with a description of the on-orbit calibration plans as well as plans for the future improvements needed to produce the more detailed spectral response model that is required for the construction of an all-sky hard x-ray survey.

Closeup of LDEF experiment trays documented during STS-32 photo survey

NASA Image and Video Library

1990-01-20

Closeup of Long Duration Exposure Facility (LDEF) experiment trays is documented during STS-32 retrieval activity and photo survey conducted by crewmembers onboard Columbia, Orbiter Vehicle (OV) 102. Partially visible is the Polymer Matrix Composite Materials Experiment. In the background is the surface of the Earth.

Emergent odd-parity multipoles and magnetoelectric effects on a diamond structure: Implication for the 5 d transition metal oxides A OsO4 (A =K ,Rb, and Cs)

NASA Astrophysics Data System (ADS)

Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi

2018-01-01

We report our theoretical predictions on the linear magnetoelectric (ME) effects originating from odd-parity multipoles associated with spontaneous spin and orbital ordering on a diamond structure. We derive a two-orbital model for d electrons in eg orbitals by including the effective spin-orbit coupling which arises from the mixing between eg and t2 g orbitals. We show that the model acquires a net antisymmetric spin-orbit coupling once staggered spin and orbital orders occur spontaneously. The staggered orders are accompanied by odd-parity multipoles: magnetic monopole, quadrupoles, and toroidal dipoles. We classify the types of the odd-parity multipoles according to the symmetry of the spin and orbital orders. Furthermore, by computing the ME tensor using the linear response theory, we show that the staggered orders induce a variety of the linear ME responses. We elaborate all possible ME responses for each staggered order, which are useful to identify the order parameter and to detect the odd-parity multipoles by measuring the ME effects. We also elucidate the effect of lowering symmetry by a tetragonal distortion, which leads to richer ME responses. The implications of our results are discussed for the 5 d transition metal oxides, A OsO4 (A =K,Rb, and Cs) , in which the order parameters are not fully identified.

Electronic properties of quasi one-dimensional quantum wire models under equal coupling strength superpositions of Rashba and Dresselhaus spin-orbit interactions in the presence of an in-plane magnetic field

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

Papp, E.; Micu, C.; Racolta, D.

In this paper one deals with the theoretical derivation of energy bands and of related wavefunctions characterizing quasi 1D semiconductor heterostructures, such as InAs quantum wire models. Such models get characterized this time by equal coupling strength superpositions of Rashba and Dresselhaus spin-orbit interactions of dimensionless magnitude a under the influence of in-plane magnetic fields of magnitude B. We found that the orientations of the field can be selected by virtue of symmetry requirements. For this purpose one resorts to spin conservations, but alternative conditions providing sensible simplifications of the energy-band formula can be reasonably accounted for. Besides the wavenumbermore » k relying on the 1D electron, one deals with the spin-like s=±1 factors in the front of the square root term of the energy. Having obtained the spinorial wavefunction, opens the way to the derivation of spin precession effects. For this purpose one resorts to the projections of the wavenumber operator on complementary spin states. Such projections are responsible for related displacements proceeding along the Ox-axis. This results in a 2D rotation matrix providing both the precession angle as well as the precession axis.« less

Three dimensional dynamics of a flexible Motorised Momentum Exchange Tether

NASA Astrophysics Data System (ADS)

Ismail, N. A.; Cartmell, M. P.

2016-03-01

This paper presents a new flexural model for the three dimensional dynamics of the Motorised Momentum Exchange Tether (MMET) concept. This study has uncovered the relationships between planar and nonplanar motions, and the effect of the coupling between these two parameters on pragmatic circular and elliptical orbits. The tether sub-spans are modelled as stiffened strings governed by partial differential equations of motion, with specific boundary conditions. The tether sub-spans are flexible and elastic, thereby allowing three dimensional displacements. The boundary conditions lead to a specific frequency equation and the eigenvalues from this provide the natural frequencies of the orbiting flexible motorised tether when static, accelerating in monotonic spin, and at terminal angular velocity. A rotation transformation matrix has been utilised to get the position vectors of the system's components in an assumed inertial frame. Spatio-temporal coordinates are transformed to modal coordinates before applying Lagrange's equations, and pre-selected linear modes are included to generate the equations of motion. The equations of motion contain inertial nonlinearities which are essentially of cubic order, and these show the potential for intricate intermodal coupling effects. A simulation of planar and non-planar motions has been undertaken and the differences in the modal responses, for both motions, and between the rigid body and flexible models are highlighted and discussed.

Efficient sparse matrix-matrix multiplication for computing periodic responses by shooting method on Intel Xeon Phi

NASA Astrophysics Data System (ADS)

Stoykov, S.; Atanassov, E.; Margenov, S.

2016-10-01

Many of the scientific applications involve sparse or dense matrix operations, such as solving linear systems, matrix-matrix products, eigensolvers, etc. In what concerns structural nonlinear dynamics, the computations of periodic responses and the determination of stability of the solution are of primary interest. Shooting method iswidely used for obtaining periodic responses of nonlinear systems. The method involves simultaneously operations with sparse and dense matrices. One of the computationally expensive operations in the method is multiplication of sparse by dense matrices. In the current work, a new algorithm for sparse matrix by dense matrix products is presented. The algorithm takes into account the structure of the sparse matrix, which is obtained by space discretization of the nonlinear Mindlin's plate equation of motion by the finite element method. The algorithm is developed to use the vector engine of Intel Xeon Phi coprocessors. It is compared with the standard sparse matrix by dense matrix algorithm and the one developed by Intel MKL and it is shown that by considering the properties of the sparse matrix better algorithms can be developed.

Gravity and Skeletal Growth

NASA Technical Reports Server (NTRS)

Morey-Holton, Emily; Turner, Russell T.

1999-01-01

Two simultaneous experiments were performed using 5-week-old male Sprague Dawley rats; in one study, the rats were flown in low earth orbit; in the other study, the hindlimbs of the growing rats were elevated to prevent weight bearing. Following 9 d of unloading, weight bearing was restored for 4, 28, and 76 hrs. Afterwards, additional hindlimb unloading experiments were performed to evaluate the skeletal response to 0, 2, 4, 6, 8, 10, 12, 16, and 24 hrs of restored weight bearing following 7 d of unloading. Cancellous and cortical bone histomorphometry were evaluated in the left tibia at the proximal metaphysis and in the left femur at mid-diaphysis, respectively. Steady-state mRNA levels for bone matrix proteins and skeletal signaling peptides were determined in total cellular RNA extracted from trabeculae from the right proximal tibiametaphysis and periosteum from the right femur. Spaceflight and hindlimb unloading each resulted in cancellous osteopenia, as well as a tendency towards decreased periosteal bone formation. Both models for skeletal unloading resulted in site specific reductions in mRNA levels for transforming growth factor-beta (sub 1) (TGF-beta) osteocalcin (OC), and prepro-alpha (I) subunit of type 1 collagen (collagen) and little or no changes in mRNA levels for glyceraldehyde-3-phosphate dehydrogenase (GAP) and insulin-like growth factor I (IGF-I). Restoration of normal weight bearing resulted in transient increases in mRNA levels for the bone matrix proteins and TGF-beta in the proximal metaphysis and periosteum and no changes in either GAP or IGF-I mRNA levels. The timecourse for the response differed between the two skeletal compartments; the tibial metaphysis responded much more quickly to reloading. These results suggest that the skeletal adaptation to acute physiological changes in mechanical usage are mediated, in part, by changes in mRNA levels for bone matrix proteins and TGF-beta.

Different fibroblast subpopulations of the eye: a therapeutic target to prevent postoperative fibrosis in glaucoma therapy.

PubMed

Stahnke, Thomas; Löbler, Marian; Kastner, Christian; Stachs, Oliver; Wree, Andreas; Sternberg, Katrin; Schmitz, Klaus-Peter; Guthoff, Rudolf

2012-07-01

The aim of this study is the characterization of fibroblasts mainly responsible for fibrosis processes associated with trabeculectomy or microstent implantation for glaucoma therapy. Therefore we isolated human primary fibroblasts from choroidea, sclera, Tenon capsule, and orbital fat tissues. These fibroblast subpopulations were analysed in vitro for expression of the extracellular matrix components which are responsible for postoperative scarring in glaucoma therapy. For scarring the proteins of the collagen family are predominant and so we focused on the expression of collagen I, collagen III and collagen VI in every fibroblast subpopulation. Also, the extracellular matrix protein fibronectin which crosslinks collagen fibres or other extracellular matrix components and cell surfaces, was analyzed. Collagen I, III and VI were prominent in every fibroblast subpopulation. The highest amounts of collagen III were found in hCF and hOF, whereas the signal in hSF and hTF was negligible. Additionally, there is a link between scarring processes and proliferating potential of fibroblasts, in case of microstent implantation triggered through the infiltration of inflammatory cells. Thus we analyzed fibroblast subpopulations for the presence of TGF-β1 which is one of the most important cytokines involved in proliferation processes. TGF-β1 was prominent in all fibroblast subpopulations with lowest expression in hCF cultures. To prevent postoperative fibroblast proliferation we analyzed in vitro the proliferation-inhibitors paclitaxel and mitomycin C which are potential candidates in drug eluting drainage systems on ocular fibroblast subpopulations. These inhibitors arrest fibroblast proliferation and viability, being, however, not very specific and have a cytotoxic potential also on healthy tissues surrounding the microstent outflow area. Significant differences in protein synthesis of fibroblasts subpopulations which could be specific targets for inhibition may help to find out fibroblast specific inhibitors to prevent postoperative scarring and could prevent patients from secondary surgery after microstent implantation. Copyright © 2012 Elsevier Ltd. All rights reserved.

Millimeter-wave studies

NASA Technical Reports Server (NTRS)

Allen, Kenneth C.

1988-01-01

Progress on millimeter-wave propagation experiments in Hawaii is reported. A short path for measuring attenuation in rain at 9.6, 28.8, 57.6, and 96.1 GHz is in operation. A slant path from Hilo to the top of Mauna Kea is scheduled. On this path, scattering from rain and clouds that may cause interference for satellites closely spaced in geosynchronous orbit will be measured at the same frequencies at 28.8 and 96.1 GHz. In addition the full transmission matrix will be measured at the same frequencies on the slant path. The technique and equipment used to measure the transmission matrix are described.

Calculation of transmission probability by solving an eigenvalue problem

NASA Astrophysics Data System (ADS)

Bubin, Sergiy; Varga, Kálmán

2010-11-01

The electron transmission probability in nanodevices is calculated by solving an eigenvalue problem. The eigenvalues are the transmission probabilities and the number of nonzero eigenvalues is equal to the number of open quantum transmission eigenchannels. The number of open eigenchannels is typically a few dozen at most, thus the computational cost amounts to the calculation of a few outer eigenvalues of a complex Hermitian matrix (the transmission matrix). The method is implemented on a real space grid basis providing an alternative to localized atomic orbital based quantum transport calculations. Numerical examples are presented to illustrate the efficiency of the method.

Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach.

PubMed

Prucker, V; Bockstedte, M; Thoss, M; Coto, P B

2018-03-28

A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

The epoch state navigation filter. [for maximum likelihood estimates of position and velocity vectors

NASA Technical Reports Server (NTRS)

Battin, R. H.; Croopnick, S. R.; Edwards, J. A.

1977-01-01

The formulation of a recursive maximum likelihood navigation system employing reference position and velocity vectors as state variables is presented. Convenient forms of the required variational equations of motion are developed together with an explicit form of the associated state transition matrix needed to refer measurement data from the measurement time to the epoch time. Computational advantages accrue from this design in that the usual forward extrapolation of the covariance matrix of estimation errors can be avoided without incurring unacceptable system errors. Simulation data for earth orbiting satellites are provided to substantiate this assertion.

The Upper Atmosphere Research Satellite In-Flight Dynamics

NASA Technical Reports Server (NTRS)

Woodard, Stanley E.

1997-01-01

Upper Atmosphere Research Satellite flight data from the first 737 days after launch (September 1991) was used to investigate spacecraft disturbances and responses. The investigation included two in-flight dynamics experiments (approximately three orbits each). Orbital and configuration influences on spacecraft dynamic response were also examined. Orbital influences were due to temperature variation from crossing the Earth's terminator and variation of the solar incident energy as the orbit precessed. During the terminator crossing, the rapid ambient temperature change caused the spacecraft's two flexible appendages to experience thermal elastic bending (thermal snap). The resulting response was dependent upon the orientation of the solar array and the solar incident energy. Orbital influences were also caused by on-board and environmental disturbances and spacecraft configuration changes resulting in dynamic responses which were repeated each orbit. Configuration influences were due to solar array rotation changing spacecraft modal properties. The investigation quantified the spacecraft dynamic response produced by the solar array and high gain antenna harmonic drive disturbances. The solar array's harmonic drive output resonated two solar array modes. Friction in the solar array gear drive provided sufficient energy dissipation which prevented the solar panels from resonating catastrophically; however, the solar array vibration amplitude was excessively large. The resulting vibration had a latitude-specific pattern.

Measuring multi-configurational character by orbital entanglement

NASA Astrophysics Data System (ADS)

Stein, Christopher J.; Reiher, Markus

2017-09-01

One of the most critical tasks at the very beginning of a quantum chemical investigation is the choice of either a multi- or single-configurational method. Naturally, many proposals exist to define a suitable diagnostic of the multi-configurational character for various types of wave functions in order to assist this crucial decision. Here, we present a new orbital-entanglement-based multi-configurational diagnostic termed Zs(1). The correspondence of orbital entanglement and static (or non-dynamic) electron correlation permits the definition of such a diagnostic. We chose our diagnostic to meet important requirements such as well-defined limits for pure single-configurational and multi-configurational wave functions. The Zs(1) diagnostic can be evaluated from a partially converged, but qualitatively correct, and therefore inexpensive density matrix renormalisation group wave function as in our recently presented automated active orbital selection protocol. Its robustness and the fact that it can be evaluated at low cost make this diagnostic a practical tool for routine applications.

Orbital nerve seath myxoma with extraocular muscle involvement: a rare case.

PubMed

Rodríguez-Uña, Ignacio; Troyano-Rivas, Juan A; González-García, Cristina; Chícharo-de-Freitas, Reinaldo; Ortiz-Zapata, Juan J; Ortega-Medina, Luis; Toledano-Fernández, Nicolás; García-Feijoo, Julián

2015-07-01

A 66-year-old woman with breast cancer presented with a painless mass in the left orbit. MRI revealed a well-defined intraconal mass in the temporal quadrant of the orbit. Fifteen months later, a further MRI indicated the mass had grown, displacing the left optic nerve and making contact with the lateral rectus muscle, suggesting its possible intramuscular origin. Despite the clinical and radiological characteristics of the lesion and its slow growth, a PET/CT study was developed because of the history of malignant disease. No metabolic activity of the mass or malignant lesion in other locations was observed. After surgical excision, histopathological examination revealed an abundant myxoid matrix with few spindle-shaped cells and no signs of malignancy. The cells were immunopositive for CD34, positive for S-100 protein, and negative for EMA, actin, and CD57. A diagnosis was made of a nerve sheath myxoma. The orbital location of these tumors is extremely rare.

Mitochondrial unfolded protein response controls matrix pre-RNA processing and translation.

PubMed

Münch, Christian; Harper, J Wade

2016-06-30

The mitochondrial matrix is unique in that it must integrate the folding and assembly of proteins derived from the nuclear and mitochondrial genomes. In Caenorhabditis elegans, the mitochondrial unfolded protein response (UPRmt) senses matrix protein misfolding and induces a program of nuclear gene expression, including mitochondrial chaperonins, to promote mitochondrial proteostasis. While misfolded mitochondrial-matrix-localized ornithine transcarbamylase induces chaperonin expression, our understanding of mammalian UPRmt is rudimentary, reflecting a lack of acute triggers for UPRmt activation. This limitation has prevented analysis of the cellular responses to matrix protein misfolding and the effects of UPRmt on mitochondrial translation to control protein folding loads. Here we combine pharmacological inhibitors of matrix-localized HSP90/TRAP1 (ref. 8) or LON protease, which promote chaperonin expression, with global transcriptional and proteomic analysis to reveal an extensive and acute response of human cells to UPRmt. This response encompasses widespread induction of nuclear genes, including matrix-localized proteins involved in folding, pre-RNA processing and translation. Functional studies revealed rapid but reversible translation inhibition in mitochondria occurring concurrently with defects in pre-RNA processing caused by transcriptional repression and LON-dependent turnover of the mitochondrial pre-RNA processing nuclease MRPP3 (ref. 10). This study reveals that acute mitochondrial protein folding stress activates both increased chaperone availability within the matrix and reduced matrix-localized protein synthesis through translational inhibition, and provides a framework for further dissection of mammalian UPRmt.

Photochemistry of cyclopentadiene isolated in low-temperature argon matrices

NASA Astrophysics Data System (ADS)

Miyazaki, Jun; Yamada, Yasuhiro

2004-04-01

The photochemistry of cyclopentadiene isolated in low-temperature argon matrices was studied by means of IR and UV/VIS spectroscopy. Bicyclo[2.1.0]pent-2-ene was formed by the irradiation of matrix-isolated cyclopentadiene using a super-high-pressure mercury lamp. When the matrix-isolated cyclopentadiene was irradiated with shorter wavelength using a low-pressure mercury lamp, further reactions of bicyclo[2.1.0]pent-2-ene were found to produce allylacetylene and vinylallene. While the photochemistry of cyclopentadiene to form bicyclo[2.1.0]pent-2-ene is known in a solution system, the production of allylacetylene and vinylallene in a matrix-isolated system has never been previously reported. The assignments of the species and the determination of the reaction mechanisms were performed using molecular orbital calculations.

Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions

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

Harris, Frank E., E-mail: harris@qtp.ufl.edu

Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance r{sub ij}. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validatedmore » by showing that they yield correct results for a large number of integrals published by other investigators.« less

SNPP VIIRS Spectral Bands Co-Registration and Spatial Response Characterization

NASA Technical Reports Server (NTRS)

Lin, Guoqing; Tilton, James C.; Wolfe, Robert E.; Tewari, Krishna P.; Nishihama, Masahiro

2013-01-01

The Visible Infrared Imager Radiometer Suite (VIIRS) instrument onboard the Suomi National Polar-orbiting Partnership (SNPP) satellite was launched on 28 October 2011. The VIIRS has 5 imagery spectral bands (I-bands), 16 moderate resolution spectral bands (M-bands) and a panchromatic day/night band (DNB). Performance of the VIIRS spatial response and band-to-band co-registration (BBR) was measured through intensive pre-launch tests. These measurements were made in the non-aggregated zones near the start (or end) of scan for the I-bands and M-bands and for a limited number of aggregation modes for the DNB in order to test requirement compliance. This paper presents results based on a recently re-processed pre-launch test data. Sensor (detector) spatial impulse responses in the scan direction are parameterized in terms of ground dynamic field of view (GDFOV), horizontal spatial resolution (HSR), modulation transfer function (MTF), ensquared energy (EE) and integrated out-of-pixel (IOOP) spatial response. Results are presented for the non-aggregation, 2-sample and 3-sample aggregation zones for the I-bands and M-bands, and for a limited number of aggregation modes for the DNB. On-orbit GDFOVs measured for the 5 I-bands in the scan direction using a straight bridge are also presented. Band-to-band co-registration (BBR) is quantified using the prelaunch measured band-to-band offsets. These offsets may be expressed as fractions of horizontal sampling intervals (HSIs), detector spatial response parameters GDFOV or HSR. BBR bases on HSIs in the non-aggregation, 2-sample and 3-sample aggregation zones are presented. BBR matrices based on scan direction GDFOV and HSR are compared to the BBR matrix based on HSI in the non-aggregation zone. We demonstrate that BBR based on GDFOV is a better representation of footprint overlap and so this definition should be used in BBR requirement specifications. We propose that HSR not be used as the primary image quality indicator, since we show that it is neither an adequate representation of the size of sensor spatial response nor an adequate measure of imaging quality.

State Transition Matrix for Perturbed Orbital Motion Using Modified Chebyshev Picard Iteration

NASA Astrophysics Data System (ADS)

Read, Julie L.; Younes, Ahmad Bani; Macomber, Brent; Turner, James; Junkins, John L.

2015-06-01

The Modified Chebyshev Picard Iteration (MCPI) method has recently proven to be highly efficient for a given accuracy compared to several commonly adopted numerical integration methods, as a means to solve for perturbed orbital motion. This method utilizes Picard iteration, which generates a sequence of path approximations, and Chebyshev Polynomials, which are orthogonal and also enable both efficient and accurate function approximation. The nodes consistent with discrete Chebyshev orthogonality are generated using cosine sampling; this strategy also reduces the Runge effect and as a consequence of orthogonality, there is no matrix inversion required to find the basis function coefficients. The MCPI algorithms considered herein are parallel-structured so that they are immediately well-suited for massively parallel implementation with additional speedup. MCPI has a wide range of applications beyond ephemeris propagation, including the propagation of the State Transition Matrix (STM) for perturbed two-body motion. A solution is achieved for a spherical harmonic series representation of earth gravity (EGM2008), although the methodology is suitable for application to any gravity model. Included in this representation the normalized, Associated Legendre Functions are given and verified numerically. Modifications of the classical algorithm techniques, such as rewriting the STM equations in a second-order cascade formulation, gives rise to additional speedup. Timing results for the baseline formulation and this second-order formulation are given.

NLTE steady-state response matrix method.

NASA Astrophysics Data System (ADS)

Faussurier, G.; More, R. M.

2000-05-01

A connection between atomic kinetics and non-equilibrium thermodynamics has been recently established by using a collisional-radiative model modified to include line absorption. The calculated net emission can be expressed as a non-local thermodynamic equilibrium (NLTE) symmetric response matrix. In the paper, this connection is extended to both cases of the average-atom model and the Busquet's model (RAdiative-Dependent IOnization Model, RADIOM). The main properties of the response matrix still remain valid. The RADIOM source function found in the literature leads to a diagonal response matrix, stressing the absence of any frequency redistribution among the frequency groups at this order of calculation.

Uncertainty Modeling for Structural Control Analysis and Synthesis

NASA Technical Reports Server (NTRS)

Campbell, Mark E.; Crawley, Edward F.

1996-01-01

The development of an accurate model of uncertainties for the control of structures that undergo a change in operational environment, based solely on modeling and experimentation in the original environment is studied. The application used throughout this work is the development of an on-orbit uncertainty model based on ground modeling and experimentation. A ground based uncertainty model consisting of mean errors and bounds on critical structural parameters is developed. The uncertainty model is created using multiple data sets to observe all relevant uncertainties in the system. The Discrete Extended Kalman Filter is used as an identification/parameter estimation method for each data set, in addition to providing a covariance matrix which aids in the development of the uncertainty model. Once ground based modal uncertainties have been developed, they are localized to specific degrees of freedom in the form of mass and stiffness uncertainties. Two techniques are presented: a matrix method which develops the mass and stiffness uncertainties in a mathematical manner; and a sensitivity method which assumes a form for the mass and stiffness uncertainties in macroelements and scaling factors. This form allows the derivation of mass and stiffness uncertainties in a more physical manner. The mass and stiffness uncertainties of the ground based system are then mapped onto the on-orbit system, and projected to create an analogous on-orbit uncertainty model in the form of mean errors and bounds on critical parameters. The Middeck Active Control Experiment is introduced as experimental verification for the localization and projection methods developed. In addition, closed loop results from on-orbit operations of the experiment verify the use of the uncertainty model for control analysis and synthesis in space.

A time-efficient implementation of Extended Kalman Filter for sequential orbit determination and a case study for onboard application

NASA Astrophysics Data System (ADS)

Tang, Jingshi; Wang, Haihong; Chen, Qiuli; Chen, Zhonggui; Zheng, Jinjun; Cheng, Haowen; Liu, Lin

2018-07-01

Onboard orbit determination (OD) is often used in space missions, with which mission support can be partially accomplished autonomously, with less dependency on ground stations. In major Global Navigation Satellite Systems (GNSS), inter-satellite link is also an essential upgrade in the future generations. To serve for autonomous operation, sequential OD method is crucial to provide real-time or near real-time solutions. The Extended Kalman Filter (EKF) is an effective and convenient sequential estimator that is widely used in onboard application. The filter requires the solutions of state transition matrix (STM) and the process noise transition matrix, which are always obtained by numerical integration. However, numerically integrating the differential equations is a CPU intensive process and consumes a large portion of the time in EKF procedures. In this paper, we present an implementation that uses the analytical solutions of these transition matrices to replace the numerical calculations. This analytical implementation is demonstrated and verified using a fictitious constellation based on selected medium Earth orbit (MEO) and inclined Geosynchronous orbit (IGSO) satellites. We show that this implementation performs effectively and converges quickly, steadily and accurately in the presence of considerable errors in the initial values, measurements and force models. The filter is able to converge within 2-4 h of flight time in our simulation. The observation residual is consistent with simulated measurement error, which is about a few centimeters in our scenarios. Compared to results implemented with numerically integrated STM, the analytical implementation shows results with consistent accuracy, while it takes only about half the CPU time to filter a 10-day measurement series. The future possible extensions are also discussed to fit in various missions.

AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference, 34th and AIAA/ASME Adaptive Structures Forum, La Jolla, CA, Apr. 19-22, 1993, Technical Papers. Pts. 1-6

NASA Astrophysics Data System (ADS)

Topics addressed include the prediction of helicopter component loads using neural networks, spacecraft on-orbit coupled loads analysis, hypersonic flutter of a curved shallow panel with aerodynamic heating, thermal-acoustic fatigue of ceramic matrix composite materials, transition elements based on transfinite interpolation, damage progression in stiffened composite panels, a direct treatment of min-max dynamic response optimization problems, and sources of helicopter rotor hub inplane shears. Also discussed are dynamics of a layered elastic system, confidence bounds on structural reliability, mixed triangular space-time finite elements, advanced transparency development for USAF aircraft, a low-velocity impact on a graphite/PEEK, an automated mode-tracking strategy, transonic flutter suppression by a passive flap, a nonlinear response of composite panels to random excitation, an optimal placement of elastic supports on a simply supported plate, a probabilistic assessment of composite structures, a model for mode I failure of laminated composites, a residual flexibility approach to multibody dynamics,and multilayer piezoelectric actuators.

Preliminary control/structure interaction study of coupled Space Station Freedom/Assembly Work Platform/orbiter

NASA Technical Reports Server (NTRS)

Singh, Sudeep K.; Lindenmoyer, Alan J.

1989-01-01

Results are presented from a preliminary control/structure interaction study of the Space Station, the Assembly Work Platform, and the STS orbiter dynamics coupled with the orbiter and station control systems. The first three Space Station assembly flight configurations and their finite element representations are illustrated. These configurations are compared in terms of control authority in each axis and propellant usage. The control systems design parameters during assembly are computed. Although the rigid body response was acceptable with the orbiter Primary Reaction Control System, the flexible body response showed large structural deflections and loads. It was found that severe control/structure interaction occurred if the stiffness of the Assembly Work Platform was equal to that of the station truss. Also, the response of the orbiter Vernier Reaction Control System to small changes in inertia properties is examined.

U.S. program assessing nuclear waste disposal in space - A status report

NASA Technical Reports Server (NTRS)

Rice, E. E.; Priest, C. C.; Friedlander, A. L.

1980-01-01

Various concepts for the space disposal of nuclear waste are discussed, with attention given to the destinations now being considered (high earth orbit, lunar orbit, lunar surface, solar orbit, solar system escape, sun). Waste mixes are considered in the context of the 'Purex' (Plutonium and Uranium extraction) process and the potential forms for nuclear waste disposal (ORNL cermet, Boro-silicate glass, Metal matrix, Hot-pressed supercalcine) are described. Preliminary estimates of the energy required and the cost surcharge needed to support the space disposal of nuclear waste are presented (8 metric tons/year, requiring three Shuttle launches). When Purex is employed, the generated electrical energy needed to support the Shuttle launches is shown to be less than 1%, and the projected surcharge to electrical users is shown to be slightly more than two mills/kW-hour.

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity

NASA Astrophysics Data System (ADS)

Song, Chenchen; Martínez, Todd J.

2016-05-01

We present a tensor hypercontracted (THC) scaled opposite spin second order Møller-Plesset perturbation theory (SOS-MP2) method. By using THC, we reduce the formal scaling of SOS-MP2 with respect to molecular size from quartic to cubic. We achieve further efficiency by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs) to accelerate integral construction and matrix multiplication. The practical scaling of GPU-accelerated atomic orbital-based THC-SOS-MP2 calculations is found to be N2.6 for reference data sets of water clusters and alanine polypeptides containing up to 1600 basis functions. The errors in correlation energy with respect to density-fitting-SOS-MP2 are less than 0.5 kcal/mol for all systems tested (up to 162 atoms).

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity.

PubMed

Song, Chenchen; Martínez, Todd J

2016-05-07

We present a tensor hypercontracted (THC) scaled opposite spin second order Møller-Plesset perturbation theory (SOS-MP2) method. By using THC, we reduce the formal scaling of SOS-MP2 with respect to molecular size from quartic to cubic. We achieve further efficiency by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs) to accelerate integral construction and matrix multiplication. The practical scaling of GPU-accelerated atomic orbital-based THC-SOS-MP2 calculations is found to be N(2.6) for reference data sets of water clusters and alanine polypeptides containing up to 1600 basis functions. The errors in correlation energy with respect to density-fitting-SOS-MP2 are less than 0.5 kcal/mol for all systems tested (up to 162 atoms).

Estimation of Covariance Matrix on Bi-Response Longitudinal Data Analysis with Penalized Spline Regression

NASA Astrophysics Data System (ADS)

Islamiyati, A.; Fatmawati; Chamidah, N.

2018-03-01

The correlation assumption of the longitudinal data with bi-response occurs on the measurement between the subjects of observation and the response. It causes the auto-correlation of error, and this can be overcome by using a covariance matrix. In this article, we estimate the covariance matrix based on the penalized spline regression model. Penalized spline involves knot points and smoothing parameters simultaneously in controlling the smoothness of the curve. Based on our simulation study, the estimated regression model of the weighted penalized spline with covariance matrix gives a smaller error value compared to the error of the model without covariance matrix.

Analysis of structural response data using discrete modal filters. M.S. Thesis

NASA Technical Reports Server (NTRS)

Freudinger, Lawrence C.

1991-01-01

The application of reciprocal modal vectors to the analysis of structural response data is described. Reciprocal modal vectors are constructed using an existing experimental modal model and an existing frequency response matrix of a structure, and can be assembled into a matrix that effectively transforms the data from the physical space to a modal space within a particular frequency range. In other words, the weighting matrix necessary for modal vector orthogonality (typically the mass matrix) is contained within the reciprocal model matrix. The underlying goal of this work is mostly directed toward observing the modal state responses in the presence of unknown, possibly closed loop forcing functions, thus having an impact on both operating data analysis techniques and independent modal space control techniques. This study investigates the behavior of reciprocol modal vectors as modal filters with respect to certain calculation parameters and their performance with perturbed system frequency response data.

Sighting the International Space Station

ERIC Educational Resources Information Center

Teets, Donald

2008-01-01

This article shows how to use six parameters describing the International Space Station's orbit to predict when and in what part of the sky observers can look for the station as it passes over their location. The method requires only a good background in trigonometry and some familiarity with elementary vector and matrix operations. An included…

Phase dilemma in natural orbital functional theory from the N-representability perspective

NASA Astrophysics Data System (ADS)

Mitxelena, Ion; Rodriguez-Mayorga, Mauricio; Piris, Mario

2018-06-01

Any rigorous approach to first-order reduced density matrix ( Γ) functional theory faces the phase dilemma, that is, having to deal with a large number of possible combinations of signs in terms of the electron-electron interaction energy. This problem was discovered by reducing a ground-state energy generated from an approximate N-particle wavefunction into a functional of Γ, known as the top-down method. Here, we show that the phase dilemma also appears in the bottom-up method, in which the functional E[ Γ] is generated by progressive inclusion of N-representability conditions on the reconstructed two-particle reduced density matrix. It is shown that an adequate choice of signs is essential to accurately describe model systems with strong non-dynamic (static) electron correlation, specifically, the one-dimensional Hubbard model with periodic boundary conditions and hydrogen rings. For the latter, the Piris natural orbital functional 7 (PNOF7), with phases equal to -1 for the inter-pair energy terms containing the exchange-time-inversion integrals, agrees with exact diagonalization results.

Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm

NASA Astrophysics Data System (ADS)

Nakatani, Naoki; Chan, Garnet Kin-Lic

2013-04-01

We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group. While matrix product states encode a one-dimensional entanglement structure, tree tensor network states encode a tree entanglement structure, allowing for a more flexible description of general molecules. We describe an optimal tree tensor network state algorithm for quantum chemistry. We introduce the concept of half-renormalization which greatly improves the efficiency of the calculations. Using our efficient formulation we demonstrate the strengths and weaknesses of tree tensor network states versus matrix product states. We carry out benchmark calculations both on tree systems (hydrogen trees and π-conjugated dendrimers) as well as non-tree molecules (hydrogen chains, nitrogen dimer, and chromium dimer). In general, tree tensor network states require much fewer renormalized states to achieve the same accuracy as matrix product states. In non-tree molecules, whether this translates into a computational savings is system dependent, due to the higher prefactor and computational scaling associated with tree algorithms. In tree like molecules, tree network states are easily superior to matrix product states. As an illustration, our largest dendrimer calculation with tree tensor network states correlates 110 electrons in 110 active orbitals.

Use of density functional theory orbitals in the GVVPT2 variant of second-order multistate multireference perturbation theory.

PubMed

Hoffmann, Mark R; Helgaker, Trygve

2015-03-05

A new variation of the second-order generalized van Vleck perturbation theory (GVVPT2) for molecular electronic structure is suggested. In contrast to the established procedure, in which CASSCF or MCSCF orbitals are first obtained and subsequently used to define a many-electron model (or reference) space, the use of an orbital space obtained from the local density approximation (LDA) variant of density functional theory is considered. Through a final, noniterative diagonalization of an average Fock matrix within orbital subspaces, quasicanonical orbitals that are otherwise indistinguishable from quasicanonical orbitals obtained from a CASSCF or MCSCF calculation are obtained. Consequently, all advantages of the GVVPT2 method are retained, including use of macroconfigurations to define incomplete active spaces and rigorous avoidance of intruder states. The suggested variant is vetted on three well-known model problems: the symmetric stretching of the O-H bonds in water, the dissociation of N2, and the stretching of ground and excited states C2 to more than twice the equilibrium bond length of the ground state. It is observed that the LDA-based GVVPT2 calculations yield good results, of comparable quality to conventional CASSCF-based calculations. This is true even for the C2 model problem, in which the orbital space for each state was defined by the LDA orbitals. These results suggest that GVVPT2 can be applied to much larger problems than previously accessible.

Double matrix effect in Low Energy Ion Scattering from La surfaces

NASA Astrophysics Data System (ADS)

Zameshin, Andrey A.; Yakshin, Andrey E.; Sturm, Jacobus M.; Brongerma, Hidde H.; Bijkerk, Fred

2018-05-01

Low Energy Ion Scattering (LEIS) has been performed on several lanthanum-based surfaces. Strong subsurface matrix effects - dependence of surface scattered He+ ion yield on the composition of subsurface layer - have been observed. The ion yield of He+ scattered by La differed by a factor of up to 2.5 for different surfaces, while only the La peak was visible in the spectra. To study these effects and enable surface quantification, He+ ion yields have been measured in a range of incident He+ energies from 1000 to 7500 eV for LaB6, La2O3, oxidized La and pure La surfaces. The investigation showed that as many as two simultaneous matrix effects are present, each one driven by a separate charge exchange mechanism. The first one is a resonant neutralization from the conduction band of La to an excited state of the He+ ion. It depends on the work function of the surface, which is lowered significantly when La interacts with O or B. The second mechanism is quasiresonant charge transfer between bound La levels and He 1s, which creates characteristic oscillations in the energy dependence of ion yields. The exact structure of the oscillations depends on small changes in binding energies of interacting La levels. This is the first time quasiresonant charge transfer is proven to be present in La. It is likely that La 5p orbitals participate in this resonance, which can be the first clear observation of a resonance between p and s orbitals in LEIS. This type of resonance was previously believed to be absent because of strong damping. We also demonstrated that despite the complex matrix effect precise measurements over a wide energy range allow quantification of the atomic composition of La-based surfaces.

Electronic and chemical structure of an organic light emitter embedded in an inorganic wide-bandgap semiconductor: Photoelectron spectroscopy of layered and composite structures of Ir(BPA) and ZnSe

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

Dimamay, Mariel; Laboratoire de Chimie des Polymères Organiques, CNRS, Université de Bordeaux, UMR 5629-16 Avenue Pey-Berland, 33607 Pessac; Mayer, Thomas

Luminescent organic phases embedded in conductive inorganic matrices are proposed for hybrid organic-inorganic light-emitting diodes. In this configuration, the organic dye acts as the radiative recombination site for charge carriers injected into the inorganic matrix. Our investigation is aimed at finding a material combination where the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the organic dye are situated in between the valence and conduction bands of the inorganic matrix in order to promote electron and hole transfer from the matrix to the dye. Bilayer and composite thin films of zinc selenide (ZnSe) and a redmore » iridium complex (Ir(BPA)) organic light emitter were prepared in situ via UHV thermal evaporation technique. The electronic and atomic structures were studied applying X-ray and ultraviolet photoelectron spectroscopies. The measured energy band alignments for the ZnSe/Ir(BPA) bilayer and ZnSe+Ir(BPA) composite reveal that the HOMO and LUMO of the organic dye are positioned in the ZnSe bandgap. For the initial steps of ZnSe deposition on a dye film to form Ir(BPA)/ZnSe bilayers, zinc atoms intercalate into the dye film leaving behind an excess of selenium at the interface that partly reacts with dye molecules. Photoelectron spectroscopy of the composites shows the same species suggesting a similar mechanism. This mechanism leads to composite films with increased content of amorphous phases in the inorganic matrix, thereby affecting its conductivity, as well as to the presence of nonradiative recombination sites provided by the intercalated Zn atoms.« less

Fast iterative solution of the Bethe-Salpeter eigenvalue problem using low-rank and QTT tensor approximation

NASA Astrophysics Data System (ADS)

Benner, Peter; Dolgov, Sergey; Khoromskaia, Venera; Khoromskij, Boris N.

2017-04-01

In this paper, we propose and study two approaches to approximate the solution of the Bethe-Salpeter equation (BSE) by using structured iterative eigenvalue solvers. Both approaches are based on the reduced basis method and low-rank factorizations of the generating matrices. We also propose to represent the static screen interaction part in the BSE matrix by a small active sub-block, with a size balancing the storage for rank-structured representations of other matrix blocks. We demonstrate by various numerical tests that the combination of the diagonal plus low-rank plus reduced-block approximation exhibits higher precision with low numerical cost, providing as well a distinct two-sided error estimate for the smallest eigenvalues of the Bethe-Salpeter operator. The complexity is reduced to O (Nb2) in the size of the atomic orbitals basis set, Nb, instead of the practically intractable O (Nb6) scaling for the direct diagonalization. In the second approach, we apply the quantized-TT (QTT) tensor representation to both, the long eigenvectors and the column vectors in the rank-structured BSE matrix blocks, and combine this with the ALS-type iteration in block QTT format. The QTT-rank of the matrix entities possesses almost the same magnitude as the number of occupied orbitals in the molecular systems, No

On the finite element modeling of the asymmetric cracked rotor

NASA Astrophysics Data System (ADS)

AL-Shudeifat, Mohammad A.

2013-05-01

The advanced phase of the breathing crack in the heavy duty horizontal rotor system is expected to be dominated by the open crack state rather than the breathing state after a short period of operation. The reason for this scenario is the expected plastic deformation in crack location due to a large compression stress field appears during the continuous shaft rotation. Based on that, the finite element modeling of a cracked rotor system with a transverse open crack is addressed here. The cracked rotor with the open crack model behaves as an asymmetric shaft due to the presence of the transverse edge crack. Hence, the time-varying area moments of inertia of the cracked section are employed in formulating the periodic finite element stiffness matrix which yields a linear time-periodic system. The harmonic balance method (HB) is used for solving the finite element (FE) equations of motion for studying the dynamic behavior of the system. The behavior of the whirl orbits during the passage through the subcritical rotational speeds of the open crack model is compared to that for the breathing crack model. The presence of the open crack with the unbalance force was found only to excite the 1/2 and 1/3 of the backward critical whirling speed. The whirl orbits in the neighborhood of these subcritical speeds were found to have nearly similar behavior for both open and breathing crack models. While unlike the breathing crack model, the subcritical forward whirling speeds have not been observed for the open crack model in the response to the unbalance force. As a result, the behavior of the whirl orbits during the passage through the forward subcritical rotational speeds is found to be enough to distinguish the breathing crack from the open crack model. These whirl orbits with inner loops that appear in the neighborhood of the forward subcritical speeds are then a unique property for the breathing crack model.

Justifying the naive partonic sum rule for proton spin

DOE PAGES

Ji, Xiangdong; Zhang, Jian-Hui; Zhao, Yong

2015-04-01

We provide a theoretical basis for understanding the spin structure of the proton in terms of the spin and orbital angular momenta of free quarks and gluons in Feynman’s parton picture. We show that each term in the Jaffe–Manohar spin sum rule can be related to the matrix element of a gauge-invariant, but frame-dependent operator through a matching formula in large-momentum effective field theory. We present all the matching conditions for the spin content at one-loop order in perturbation theory, which provide a basis to calculate parton orbital angular momentum in lattice QCD at leading logarithmic accuracy.

Parameter estimation accuracies of Galactic binaries with eLISA

NASA Astrophysics Data System (ADS)

Błaut, Arkadiusz

2018-09-01

We study parameter estimation accuracy of nearly monochromatic sources of gravitational waves with the future eLISA-like detectors. eLISA will be capable of observing millions of such signals generated by orbiting pairs of compact binaries consisting of white dwarf, neutron star or black hole and to resolve and estimate parameters of several thousands of them providing crucial information regarding their orbital dynamics, formation rates and evolutionary paths. Using the Fisher matrix analysis we compare accuracies of the estimated parameters for different mission designs defined by the GOAT advisory team established to asses the scientific capabilities and the technological issues of the eLISA-like missions.

Conductance of two-dimensional waveguide in presence of the Rashba spin-orbit interaction

NASA Astrophysics Data System (ADS)

Liu, Duan-Yang; Xia, Jian-Bai

2018-04-01

By using the transfer matrix method, we investigated spin transport in some straight structures in presence of the Rashba spin-orbit interaction. It is proved that the interference of two spin states is the same as that in one-dimensional Datta-Das spin field-effect transistor. The conductance of these structures has been calculated. Conductance quantization is common in these waveguides when we change the Fermi energy and the width of the waveguide. Using a periodic system of quadrate stubs and changing the Fermi energy, a nearly square-wave conductance can be obtained in some regions of the Fermi energy.

High Strain Rate Deformation Modeling of a Polymer Matrix Composite. Part 1; Matrix Constitutive Equations

NASA Technical Reports Server (NTRS)

Goldberg, Robert K.; Stouffer, Donald C.

1998-01-01

Recently applications have exposed polymer matrix composite materials to very high strain rate loading conditions, requiring an ability to understand and predict the material behavior under these extreme conditions. In this first paper of a two part report, background information is presented, along with the constitutive equations which will be used to model the rate dependent nonlinear deformation response of the polymer matrix. Strain rate dependent inelastic constitutive models which were originally developed to model the viscoplastic deformation of metals have been adapted to model the nonlinear viscoelastic deformation of polymers. The modified equations were correlated by analyzing the tensile/ compressive response of both 977-2 toughened epoxy matrix and PEEK thermoplastic matrix over a variety of strain rates. For the cases examined, the modified constitutive equations appear to do an adequate job of modeling the polymer deformation response. A second follow-up paper will describe the implementation of the polymer deformation model into a composite micromechanical model, to allow for the modeling of the nonlinear, rate dependent deformation response of polymer matrix composites.

Thermo-mechanical response predictions for metal matrix composite laminates

NASA Technical Reports Server (NTRS)

Aboudi, J.; Hidde, J. S.; Herakovich, C. T.

1991-01-01

An analytical micromechanical model is employed for prediction of the stress-strain response of metal matrix composite laminates subjected to thermomechanical loading. The predicted behavior of laminates is based upon knowledge of the thermomechanical response of the transversely isotropic, elastic fibers and the elastic-viscoplastic, work-hardening matrix. The method is applied to study the behavior of silicon carbide/titanium metal matrix composite laminates. The response of laminates is compared with that of unidirectional lamina. The results demonstrate the effect of cooling from a stress-free temperature and the mismatch of thermal and mechanical properties of the constituent phases on the laminate's subsequent mechanical response. Typical results are presented for a variety of laminates subjected to monotonic tension, monotonic shear and cyclic tensile/compressive loadings.

Regularization and computational methods for precise solution of perturbed orbit transfer problems

NASA Astrophysics Data System (ADS)

Woollands, Robyn Michele

The author has developed a suite of algorithms for solving the perturbed Lambert's problem in celestial mechanics. These algorithms have been implemented as a parallel computation tool that has broad applicability. This tool is composed of four component algorithms and each provides unique benefits for solving a particular type of orbit transfer problem. The first one utilizes a Keplerian solver (a-iteration) for solving the unperturbed Lambert's problem. This algorithm not only provides a "warm start" for solving the perturbed problem but is also used to identify which of several perturbed solvers is best suited for the job. The second algorithm solves the perturbed Lambert's problem using a variant of the modified Chebyshev-Picard iteration initial value solver that solves two-point boundary value problems. This method converges over about one third of an orbit and does not require a Newton-type shooting method and thus no state transition matrix needs to be computed. The third algorithm makes use of regularization of the differential equations through the Kustaanheimo-Stiefel transformation and extends the domain of convergence over which the modified Chebyshev-Picard iteration two-point boundary value solver will converge, from about one third of an orbit to almost a full orbit. This algorithm also does not require a Newton-type shooting method. The fourth algorithm uses the method of particular solutions and the modified Chebyshev-Picard iteration initial value solver to solve the perturbed two-impulse Lambert problem over multiple revolutions. The method of particular solutions is a shooting method but differs from the Newton-type shooting methods in that it does not require integration of the state transition matrix. The mathematical developments that underlie these four algorithms are derived in the chapters of this dissertation. For each of the algorithms, some orbit transfer test cases are included to provide insight on accuracy and efficiency of these individual algorithms. Following this discussion, the combined parallel algorithm, known as the unified Lambert tool, is presented and an explanation is given as to how it automatically selects which of the three perturbed solvers to compute the perturbed solution for a particular orbit transfer. The unified Lambert tool may be used to determine a single orbit transfer or for generating of an extremal field map. A case study is presented for a mission that is required to rendezvous with two pieces of orbit debris (spent rocket boosters). The unified Lambert tool software developed in this dissertation is already being utilized by several industrial partners and we are confident that it will play a significant role in practical applications, including solution of Lambert problems that arise in the current applications focused on enhanced space situational awareness.

On the origin of dual Lax pairs and their r-matrix structure

NASA Astrophysics Data System (ADS)

Avan, Jean; Caudrelier, Vincent

2017-10-01

We establish the algebraic origin of the following observations made previously by the authors and coworkers: (i) A given integrable PDE in 1 + 1 dimensions within the Zakharov-Shabat scheme related to a Lax pair can be cast in two distinct, dual Hamiltonian formulations; (ii) Associated to each formulation is a Poisson bracket and a phase space (which are not compatible in the sense of Magri); (iii) Each matrix in the Lax pair satisfies a linear Poisson algebra a la Sklyanin characterized by the same classical r matrix. We develop the general concept of dual Lax pairs and dual Hamiltonian formulation of an integrable field theory. We elucidate the origin of the common r-matrix structure by tracing it back to a single Lie-Poisson bracket on a suitable coadjoint orbit of the loop algebra sl(2 , C) ⊗ C(λ ,λ-1) . The results are illustrated with the examples of the nonlinear Schrödinger and Gerdjikov-Ivanov hierarchies.

NDE of the space shuttle orbiter thermal protection system: Phase 2 final report

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

Tow, D.M.; Barna, B.A.; Rodriguez, J.G.

1989-03-01

Research continued on the development of a nondestructive evaluation technique for inspecting bonds on the space shuttle orbiter thermal protection system tiles. The approach taken uses a noncontacting laser sensor to measure the vibrational response of bonded tiles to acoustical excitation. Laboratory work concentrated on investigating the dynamic response of ''acreage'' tiles, i.e., tiles covering the underside of the orbiter, all approximately square. A number of promising unbond signatures have been identified in the time and frequency domain response. Field tests were conducted to study environmental effects on the techniques being developed. The ambient motion of the orbiter was foundmore » to be larger than expected, necessitating modifications to current techniques. 2 refs., 21 figs., 1 tab.« less

Effects of mistuning and matrix structure on the topology of frequency response curves

NASA Technical Reports Server (NTRS)

Afolabi, Dare

1989-01-01

The stability of a frequency response curve under mild perturbations of the system's matrix is investigated. Using recent developments in the theory of singularities of differentiable maps, it is shown that the stability of a response curve depends on the structure of the system's matrix. In particular, the frequency response curves of a cylic system are shown to be unstable. Consequently, slight parameter variations engendered by mistuning will induce a significant difference in the topology of the forced response curves, if the mistuning transformation crosses the bifurcation set.

Operculum bone carp (cyprinus carprio sp.) scaffold is a new potential xenograft material: a preliminary study

NASA Astrophysics Data System (ADS)

Kartiwa, A.; Abbas, B.; Pandansari, P.; Prahasta, A.; Nandini, M.; Fadhlillah, M.; Subroto, T.; Panigoro, R.

2017-02-01

Orbital floor fracture with extensive bone loss, would cause herniation of the orbital tissue into the maxillary sinus. Graft implantation should be done on the orbital fracture with extensive bone loss. Different types of grafts have their own characteristics and advantages. Xenograft has been widely studied for use in bone defects. This study was to investigate cyprinus carprio sp. opercula bone as a potential xenograft. The aim of this study was to investigate based on EDS chemical analysis using a ZAF Standardless Method of Quantitative Analysis (Oxide) and SEM examination conducted in the laboratory of Mathematics, Institute of Technology Bandung. Particularly the mass ratio of Ca and P (5.8/3:47), the result is 1.67. This is equivalent to the stoichiometric Hydroxyapatite (HA) (Aoki H, 1991, Science and medical applications of hydroxyapatite, Tokyo: Institute for Medical and Engineering, Tokyo Medical and Dental University). C N O that there is an element of protein/amino acid collagen compound, serves as a matrix together with HA. As shown in the SEM analysis that the matrix is a porous sheet-shaped (oval) that interconnect with each other, which is good scaffold. The pore is composed of large pores >200 microns and smaller pores between the large pores with a size smaller or equal to 10 microns that can serve for the attachment of osteoblast cell. In conclusion, Opercula bone carp (cyprinus carprio sp.) scaffold could be a new potential xenograft material.

The impact of LDEF results on the space application of metal matrix composites

NASA Technical Reports Server (NTRS)

Steckel, Gary L.; Le, Tuyen D.

1993-01-01

Over 200 graphite/aluminum and graphite/magnesium composites were flown on the leading and trailing edges of LDEF on the Advanced Composites Experiment. The performance of these composites was evaluated by performing scanning electron microscopy and x-ray photoelectron spectroscopy of exposed surfaces, optical microscopy of cross sections, and on-orbit and postflight thermal expansion measurements. Graphite/aluminum and graphite/magnesium were found to be superior to graphite/polymer matrix composites in that they are inherently resistant to atomic oxygen and are less susceptible to thermal cycling induced microcracking. The surface foils on graphite/aluminum and graphite/magnesium protect the graphite fibers from atomic oxygen and from impact damage from small micrometeoroid or space debris particles. However, the surface foils were found to be susceptible to thermal fatigue cracking arising from contamination embrittlement, surface oxidation, or stress risers. Thus, the experiment reinforced requirements for carefully protecting these composites from prelaunch oxidation or corrosion, avoiding spacecraft contamination, and designing composite structures to minimize stress concentrations. On-orbit strain measurements demonstrated the importance of through-thickness thermal conductivity in composites to minimize thermal distortions arising from thermal gradients. Because of the high thermal conductivity of aluminum, thermal distortions were greatly reduced in the LDEF thermal environment for graphite/aluminum as compared to graphite/magnesium and graphite/polymer composites. The thermal expansion behavior of graphite/aluminum and graphite/magnesium was stabilized by on-orbit thermal cycling in the same manner as observed in laboratory tests.

A CMC database for use in the next generation launch vehicles (rockets)

NASA Astrophysics Data System (ADS)

Mahanta, Kamala

1994-10-01

Ceramic matrix composites (CMC's) are being envisioned as the state-of-the-art material capable of handling the tough structural and thermal demands of advanced high temperature structures for programs such as the SSTO (Single Stage to Orbit), HSCT (High Speed Civil Transport), etc. as well as for evolution of the industrial heating systems. Particulate, whisker and continuous fiber ceramic matrix (CFCC) composites have been designed to provide fracture toughness to the advanced ceramic materials which have a high degree of wear resistance, hardness, stiffness, and heat and corrosion resistance but are notorious for their brittleness and sensitivity to microscopic flaws such as cracks, voids and impurity.

Thermal expansion of composites: Methods and results. [large space structures

NASA Technical Reports Server (NTRS)

Bowles, D. E.; Tenney, D. R.

1981-01-01

The factors controlling the dimensional stability of various components of large space structures were investigated. Cyclic, thermal and mechanical loading were identified as the primary controlling factors of the dimensional stability of cables. For organic matrix composites, such as graphite-epoxy, it was found that these factors include moisture desorption in the space environment, thermal expansion as the structure moves from the sunlight to shadow in its orbit, mechanical loading, and microyielding of the material caused by microcracking of the matrix material. The major focus was placed on the thermal expansion of composites and in particular the development and testing of a method for its measurement.

A CMC database for use in the next generation launch vehicles (rockets)

NASA Technical Reports Server (NTRS)

Mahanta, Kamala

1994-01-01

Ceramic matrix composites (CMC's) are being envisioned as the state-of-the-art material capable of handling the tough structural and thermal demands of advanced high temperature structures for programs such as the SSTO (Single Stage to Orbit), HSCT (High Speed Civil Transport), etc. as well as for evolution of the industrial heating systems. Particulate, whisker and continuous fiber ceramic matrix (CFCC) composites have been designed to provide fracture toughness to the advanced ceramic materials which have a high degree of wear resistance, hardness, stiffness, and heat and corrosion resistance but are notorious for their brittleness and sensitivity to microscopic flaws such as cracks, voids and impurity.

Coherent states for quantum compact groups

NASA Astrophysics Data System (ADS)

Jurĉo, B.; Ŝťovíĉek, P.

1996-12-01

Coherent states are introduced and their properties are discussed for simple quantum compact groups A l, Bl, Cl and D l. The multiplicative form of the canonical element for the quantum double is used to introduce the holomorphic coordinates on a general quantum dressing orbit. The coherent state is interpreted as a holomorphic function on this orbit with values in the carrier Hilbert space of an irreducible representation of the corresponding quantized enveloping algebra. Using Gauss decomposition, the commutation relations for the holomorphic coordinates on the dressing orbit are derived explicitly and given in a compact R-matrix formulation (generalizing this way the q-deformed Grassmann and flag manifolds). The antiholomorphic realization of the irreducible representations of a compact quantum group (the analogue of the Borel-Weil construction) is described using the concept of coherent state. The relation between representation theory and non-commutative differential geometry is suggested.

Decentralized Feedback Controllers for Robust Stabilization of Periodic Orbits of Hybrid Systems: Application to Bipedal Walking.

PubMed

Hamed, Kaveh Akbari; Gregg, Robert D

2017-07-01

This paper presents a systematic algorithm to design time-invariant decentralized feedback controllers to exponentially and robustly stabilize periodic orbits for hybrid dynamical systems against possible uncertainties in discrete-time phases. The algorithm assumes a family of parameterized and decentralized nonlinear controllers to coordinate interconnected hybrid subsystems based on a common phasing variable. The exponential and [Formula: see text] robust stabilization problems of periodic orbits are translated into an iterative sequence of optimization problems involving bilinear and linear matrix inequalities. By investigating the properties of the Poincaré map, some sufficient conditions for the convergence of the iterative algorithm are presented. The power of the algorithm is finally demonstrated through designing a set of robust stabilizing local nonlinear controllers for walking of an underactuated 3D autonomous bipedal robot with 9 degrees of freedom, impact model uncertainties, and a decentralization scheme motivated by amputee locomotion with a transpelvic prosthetic leg.

Optimal trajectories for aeroassisted orbital transfer

NASA Technical Reports Server (NTRS)

Miele, A.; Venkataraman, P.

1983-01-01

Consideration is given to classical and minimax problems involved in aeroassisted transfer from high earth orbit (HEO) to low earth orbit (LEO). The transfer is restricted to coplanar operation, with trajectory control effected by means of lift modulation. The performance of the maneuver is indexed to the energy expenditure or, alternatively, the time integral of the heating rate. Firist-order optimality conditions are defined for the classical approach, as are a sequential gradient-restoration algorithm and a combined gradient-restoration algorithm. Minimization techniques are presented for the aeroassisted transfer energy consumption and time-delay integral of the heating rate, as well as minimization of the pressure. It is shown that the eigenvalues of the Jacobian matrix of the differential system is both stiff and unstable, implying that the sequential gradient restoration algorithm in its present version is unsuitable. A new method, involving a multipoint approach to the two-poing boundary value problem, is recommended.

Decentralized Feedback Controllers for Robust Stabilization of Periodic Orbits of Hybrid Systems: Application to Bipedal Walking

PubMed Central

Hamed, Kaveh Akbari; Gregg, Robert D.

2016-01-01

This paper presents a systematic algorithm to design time-invariant decentralized feedback controllers to exponentially and robustly stabilize periodic orbits for hybrid dynamical systems against possible uncertainties in discrete-time phases. The algorithm assumes a family of parameterized and decentralized nonlinear controllers to coordinate interconnected hybrid subsystems based on a common phasing variable. The exponential and H2 robust stabilization problems of periodic orbits are translated into an iterative sequence of optimization problems involving bilinear and linear matrix inequalities. By investigating the properties of the Poincaré map, some sufficient conditions for the convergence of the iterative algorithm are presented. The power of the algorithm is finally demonstrated through designing a set of robust stabilizing local nonlinear controllers for walking of an underactuated 3D autonomous bipedal robot with 9 degrees of freedom, impact model uncertainties, and a decentralization scheme motivated by amputee locomotion with a transpelvic prosthetic leg. PMID:28959117

Propellant management for low thrust chemical propulsion systems

NASA Technical Reports Server (NTRS)

Hamlyn, K. M.; Dergance, R. H.; Aydelott, J. C.

1981-01-01

Low-thrust chemical propulsion systems (LTPS) will be required for orbital transfer of large space systems (LSS). The work reported in this paper was conducted to determine the propellant requirements, preferred propellant management technique, and propulsion system sizes for the LTPS. Propellants were liquid oxygen (LO2) combined with liquid hydrogen (LH2), liquid methane or kerosene. Thrust levels of 100, 500, and 1000 lbf were combined with 1, 4, and 8 perigee burns for transfer from low earth orbit to geosynchronous earth orbit. This matrix of systems was evaluated with a multilayer insulation (MLI) or a spray-on-foam insulation. Vehicle sizing results indicate that a toroidal tank configuration is needed for the LO2/LH2 system. Multiple perigee burns and MLI allow far superior LSS payload capability. Propellant settling, combined with a single screen device, was found to be the lightest and least complex propellant management technique.

In-orbit verification of small optical transponder (SOTA): evaluation of satellite-to-ground laser communication links

NASA Astrophysics Data System (ADS)

Takenaka, Hideki; Koyama, Yoshisada; Akioka, Maki; Kolev, Dimitar; Iwakiri, Naohiko; Kunimori, Hiroo; Carrasco-Casado, Alberto; Munemasa, Yasushi; Okamoto, Eiji; Toyoshima, Morio

2016-03-01

Research and development of space optical communications is conducted in the National Institute of Information and Communications Technology (NICT). The NICT developed the Small Optical TrAnsponder (SOTA), which was embarked on a 50kg-class satellite and launched into a low earth orbit (LEO). The space-to-ground laser communication experiments have been conducted with the SOTA. Atmospheric turbulence causes signal fadings and becomes an issue to be solved in satellite-to-ground laser communication links. Therefore, as error-correcting functions, a Reed-Solomon (RS) code and a Low-Density Generator Matrix (LDGM) code are implemented in the communication system onboard the SOTA. In this paper, we present the in-orbit verification results of SOTA including the characteristic of the functions, the communication performance with the LDGM code via satellite-to-ground atmospheric paths, and the link budget analysis and the comparison between theoretical and experimental results.

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity

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

Song, Chenchen; Martínez, Todd J.; SLAC National Accelerator Laboratory, Menlo Park, California 94025

We present a tensor hypercontracted (THC) scaled opposite spin second order Møller-Plesset perturbation theory (SOS-MP2) method. By using THC, we reduce the formal scaling of SOS-MP2 with respect to molecular size from quartic to cubic. We achieve further efficiency by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs) to accelerate integral construction and matrix multiplication. The practical scaling of GPU-accelerated atomic orbital-based THC-SOS-MP2 calculations is found to be N{sup 2.6} for reference data sets of water clusters and alanine polypeptides containing up to 1600 basis functions. The errors in correlation energy with respect to density-fitting-SOS-MP2 aremore » less than 0.5 kcal/mol for all systems tested (up to 162 atoms).« less

A cubic scaling algorithm for excited states calculations in particle-particle random phase approximation

NASA Astrophysics Data System (ADS)

Lu, Jianfeng; Yang, Haizhao

2017-07-01

The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be suitable. It is thus desirable to reduce the computational cost of pp-RPA so that it can be efficiently applied to larger molecules and even solids. This paper introduces an O (N3) algorithm, where N is the number of orbitals, based on an interpolative separable density fitting technique and the Jacobi-Davidson eigensolver to calculate a few low-lying excitations in the pp-RPA framework. The size of the pp-RPA matrix can also be reduced by keeping only a small portion of orbitals with orbital energy close to the Fermi energy. This reduced system leads to a smaller prefactor of the cubic scaling algorithm, while keeping the accuracy for the low-lying excitation energies.

Communications Satellite Systems Conference, 9th, San Diego, CA, March 7-11, 1982, Collection of Technical Papers

NASA Astrophysics Data System (ADS)

The Shuttle-to-Geostationary Orbital Transfer by mid-level thrust is considered along with multibeam antenna concepts for global communications, the antenna pointing systems for large communication satellites, the connection phase of multidestination protocols for broadcast satellites, and an experiment in high-speed international packet switching. Attention is given to a dynamic switch matrix for the TDMA satellite switching system, the characterization of 16 bit microprocessors for space use, in-orbit operation and test of Intelsat V satellites, the first operational communications system via satellite in Europe, the Arab satellite communications systems, second generation business satellite systems for Europe, and a high performance Ku-band satellite for the 1980's. Other topics investigated are related to Ku-band terminal design tradeoffs, progress in the definition of the Italian satellite for domestic telecommunications, future global satellite systems for Intelsat, and satellite refuelling in orbit.

Multiscale Modeling of Ceramic Matrix Composites

NASA Technical Reports Server (NTRS)

Bednarcyk, Brett A.; Mital, Subodh K.; Pineda, Evan J.; Arnold, Steven M.

2015-01-01

Results of multiscale modeling simulations of the nonlinear response of SiC/SiC ceramic matrix composites are reported, wherein the microstructure of the ceramic matrix is captured. This micro scale architecture, which contains free Si material as well as the SiC ceramic, is responsible for residual stresses that play an important role in the subsequent thermo-mechanical behavior of the SiC/SiC composite. Using the novel Multiscale Generalized Method of Cells recursive micromechanics theory, the microstructure of the matrix, as well as the microstructure of the composite (fiber and matrix) can be captured.

Orbitals, Occupation Numbers, and Band Structure of Short One-Dimensional Cadmium Telluride Polymers.

PubMed

Valentine, Andrew J S; Talapin, Dmitri V; Mazziotti, David A

2017-04-27

Recent work found that soldering CdTe quantum dots together with a molecular CdTe polymer yielded field-effect transistors with much greater electron mobility than quantum dots alone. We present a computational study of the CdTe polymer using the active-space variational two-electron reduced density matrix (2-RDM) method. While analogous complete active-space self-consistent field (CASSCF) methods scale exponentially with the number of active orbitals, the active-space variational 2-RDM method exhibits polynomial scaling. A CASSCF calculation using the (48o,64e) active space studied in this paper requires 10 24 determinants and is therefore intractable, while the variational 2-RDM method in the same active space requires only 2.1 × 10 7 variables. Natural orbitals, natural-orbital occupations, charge gaps, and Mulliken charges are reported as a function of polymer length. The polymer, we find, is strongly correlated, despite possessing a simple sp 3 -hybridized bonding scheme. Calculations reveal the formation of a nearly saturated valence band as the polymer grows and a charge gap that decreases sharply with polymer length.

Immunopathogenesis of Thyroid Eye Disease: Emerging Paradigms

PubMed Central

Naik, Vibhavari M; Naik, Milind N; Goldberg, Robert A; Smith, Terry J; Douglas, Raymond S

2009-01-01

Graves disease represents a systemic autoimmune process targeting the thyroid, orbit, and pretibial skin. The thyroid dysfunction is treatable, but no consistently effective medical therapy has yet been described for the orbital manifestations of Graves disease, also known as thyroid-associated ophthalmopathy or thyroid eye disease. Several autoantigens are potentially relevant to the pathogenesis of thyroid eye disease. Activating antibodies generated against the thyrotropin receptor can be detected in a majority of patients, and these drive hyperthyroidism. However, stimulating antibodies against the insulin-like growth factor-1 receptor (IGF-1R) may also play a role in the extra-thyroid manifestations of GD. IGF-1R is over-expressed by orbital fibroblasts derived from patients with TED, while IGF-1R+ T and IGF-1R+ B cells are considerably more frequent in GD. Actions of several cytokines and the molecular interplay peculiar to the orbit appear to provoke the inflammation, fat expansion, and deposition of excessive extracellular matrix molecules in thyroid eye disease. Based upon these new insights, several therapeutic strategies can now be proposed that, for the first time, might specifically interrupt its pathogenesis. PMID:20385333

Aerodynamic results of a separation test (CA20) conducted at the Boeing transonic wind tunnel using 0.030-scale models of the configuration 140A/B (modified) SSV orbiter (model no. 45-0) and the Boeing 747 carrier (model no. AX 1319 I-1), volume 1. [wind tunnel tests

NASA Technical Reports Server (NTRS)

Dziubala, T.; Esparza, V.; Gillins, R. L.; Petrozzi, M.

1975-01-01

A Rockwell built 0.030-scale 45-0 modified Space Shuttle Orbiter Configuration 14?A/B model and a Boeing built 0.030-scale 747 carrier model were tested to provide six component force and moment data for each vehicle in proximity to the other at a matrix of relative positions, attitudes and test conditions (angles of attack and sideslip were varied). Orbiter model support system tare effects were determined for corrections to obtain support-free aerodynamics. In addition to the balance force data, pressures were measured. Pressure orifices were located at the base of the Orbiter, on either side of the vertical blade strut, and at the mid-root chord on either side of the vertical tail. Strain gages were installed on the Boeing 747 vertical tail to indicate buffet onset. Photographs of aerodynamic configurations tested are shown.

Application of Eddy Current Techniques for Orbiter Reinforced Carbon-Carbon Structural Health Monitoring

NASA Technical Reports Server (NTRS)

Wincheski, Buzz; Simpson, John

2005-01-01

The development and application of advanced nondestructive evaluation techniques for the Reinforced Carbon-Carbon (RCC) components of the Space Shuttle Orbiter Leading Edge Structural Subsystem (LESS) was identified as a crucial step toward returning the shuttle fleet to service. In order to help meet this requirement, eddy current techniques have been developed for application to RCC components. Eddy current technology has been found to be particularly useful for measuring the protective coating thickness over the reinforced carbon-carbon and for the identification of near surface cracking and voids in the RCC matrix. Testing has been performed on as manufactured and flown RCC components with both actual and fabricated defects representing impact and oxidation damage. Encouraging initial results have led to the development of two separate eddy current systems for in-situ RCC inspections in the orbiter processing facility. Each of these systems has undergone blind validation testing on a full scale leading edge panel, and recently transitioned to Kennedy Space Center to be applied as a part of a comprehensive RCC inspection strategy to be performed in the orbiter processing facility after each shuttle flight.

Quasiparticle semiconductor band structures including spin-orbit interactions.

PubMed

Malone, Brad D; Cohen, Marvin L

2013-03-13

We present first-principles calculations of the quasiparticle band structure of the group IV materials Si and Ge and the group III-V compound semiconductors AlP, AlAs, AlSb, InP, InAs, InSb, GaP, GaAs and GaSb. Calculations are performed using the plane wave pseudopotential method and the 'one-shot' GW method, i.e. G(0)W(0). Quasiparticle band structures, augmented with the effects of spin-orbit, are obtained via a Wannier interpolation of the obtained quasiparticle energies and calculated spin-orbit matrix. Our calculations explicitly treat the shallow semicore states of In and Ga, which are known to be important in the description of the electronic properties, as valence states in the quasiparticle calculation. Our calculated quasiparticle energies, combining both the ab initio evaluation of the electron self-energy and the vector part of the pseudopotential representing the spin-orbit effects, are in generally very good agreement with experimental values. These calculations illustrate the predictive power of the methodology as applied to group IV and III-V semiconductors.

A hierarchy of models for ENSO flavors in past climates.

NASA Astrophysics Data System (ADS)

Karamperidou, C.; Xie, R.; Di Nezio, P. N.

2017-12-01

The existence of two distinct ENSO flavors versus an ENSO continuum remains an open question. Investigating the response of ENSO diversity to past climate forcings provides a framework to approach this question. Previous work using GCMs has shown that ENSO flavors may respond differentially to mid-Holocene orbital forcing, with a significant suppression of Eastern Pacific ENSO as opposed to insensitivity of Central Pacific ENSO. Here, we employ a hierarchy of models to explore the robustness of ENSO-flavor response to orbital forcing. First, we use a modified version of the Zebiak-Cane model which simulates two ENSO modes reminiscent of ENSO flavors. We find a quasi-linear response of these two modes to orbital forcing corresponding to 6ka, 111ka, and 121ka BP in terms of growth rates, frequency and spatial pattern of SST anomalies. We then employ an Earth System Model subject only to orbital forcing to show the corresponding response in the three past climates. This investigation indicates that no extratropical influences may be required to produce such quasi-linear ENSO-flavor response to orbital forcing. Aided by paleoclimate proxies, the hierarchy of models employed here presents a paleoclimate perspective to the fundamental and elusive question of the nature and origins of ENSO diversity.

Tree Tensor Network State with Variable Tensor Order: An Efficient Multireference Method for Strongly Correlated Systems

PubMed Central

2015-01-01

We study the tree-tensor-network-state (TTNS) method with variable tensor orders for quantum chemistry. TTNS is a variational method to efficiently approximate complete active space (CAS) configuration interaction (CI) wave functions in a tensor product form. TTNS can be considered as a higher order generalization of the matrix product state (MPS) method. The MPS wave function is formulated as products of matrices in a multiparticle basis spanning a truncated Hilbert space of the original CAS-CI problem. These matrices belong to active orbitals organized in a one-dimensional array, while tensors in TTNS are defined upon a tree-like arrangement of the same orbitals. The tree-structure is advantageous since the distance between two arbitrary orbitals in the tree scales only logarithmically with the number of orbitals N, whereas the scaling is linear in the MPS array. It is found to be beneficial from the computational costs point of view to keep strongly correlated orbitals in close vicinity in both arrangements; therefore, the TTNS ansatz is better suited for multireference problems with numerous highly correlated orbitals. To exploit the advantages of TTNS a novel algorithm is designed to optimize the tree tensor network topology based on quantum information theory and entanglement. The superior performance of the TTNS method is illustrated on the ionic-neutral avoided crossing of LiF. It is also shown that the avoided crossing of LiF can be localized using only ground state properties, namely one-orbital entanglement. PMID:25844072

Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L =1

NASA Astrophysics Data System (ADS)

Bubin, Sergiy; Adamowicz, Ludwik

2008-03-01

In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L =1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy.

Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L=1.

PubMed

Bubin, Sergiy; Adamowicz, Ludwik

2008-03-21

In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L=1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy.

Tracking On-Orbit Stability of the Response Versus Scan Angle for the S-NPP VIIRS Reflective Solar Bands

NASA Technical Reports Server (NTRS)

Wu, Aisheng; Xiong, Xiaoxiong; Cao, Changyong

2016-01-01

The Visible Infrared Imaging Radiometer Suite (VIIRS) on the Suomi NPP (National Polar-orbiting Partnership) satellite (http:npp.gsfc.nasa.govviirs.html) has been in operation for nearly five years. The onboard calibration of the VIIRS reflective solar bands (RSB) relies on a solar diffuser (SD) located at a fixed scan angle and a solar diffuser stability monitor (SDSM). The VIIRS response versus scan angle (RVS) was characterized prelaunch in ambient conditions and is currently used to determine the on-orbit response for all scan angles relative to the SD scan angle. Since the RVS is vitally important to the quality of calibrated level 1B products, it is important to monitor its on-orbit stability. In this study, the RVS stability is examined based on reflectance trends collected from 16-day repeatable orbits over pre-selected pseudo-invariant desert sites in Northern Africa. These trends nearly cover the entire Earth view scan range so that any systematic drifts in the scan angle direction would indicate a change in RVS. This study also compares VIIRS RVS on-orbit stability results with those from both Aqua and Terra MODIS over the first four years of mission for a few selected bands, which provides further information on potential VIIRS RVS on-orbit changes.

Predicting neo-adjuvant chemotherapy response and progression-free survival of locally advanced breast cancer using textural features of intratumoral heterogeneity on F-18 FDG PET/CT and diffusion-weighted MR imaging.

PubMed

Yoon, Hai-Jeon; Kim, Yemi; Chung, Jin; Kim, Bom Sahn

2018-03-30

Predicting response to neo-adjuvant chemotherapy (NAC) and survival in locally advanced breast cancer (LABC) is important. This study investigated the prognostic value of tumor heterogeneity evaluated with textural analysis through F-18 fluorodeoxyglucose (FDG) positron emission tomography (PET) and diffusion-weighted imaging (DWI). We enrolled 83 patients with LABC who had completed NAC and curative surgery. Tumor texture indices from pretreatment FDG PET and DWI were extracted from histogram analysis and 7 different parent matrices: co-occurrence matrix, the voxel-alignment matrix, neighborhood intensity difference matrix, intensity size-zone matrix (ISZM), normalized gray-level co-occurrence matrix (NGLCM), neighboring gray-level dependence matrix (NGLDM), and texture spectrum matrix. The predictive values of textural features were tested regarding both pathologic NAC response and progression-free survival. Among 83 patients, 46 were pathologic responders, while 37 were nonresponders. The PET texture indices from 7 parent matrices, DWI texture indices from histogram, and 1 parent matrix (NGLCM) showed significant differences according to NAC response. On multivariable analysis, number nonuniformity of PET extracted from the NGLDM was an independent predictor of pathologic response (P = .009). During a median follow-up period of 17.3 months, 14 patients experienced recurrence. High-intensity zone emphasis (HIZE) and high-intensity short-zone emphasis (HISZE) from PET extracted from ISZM were significant textural predictors (P = .011 and P = .033). On Cox regression analysis, only HIZE was a significant predictor of recurrence (P = .027), while HISZE showed borderline significance (P = .107). Tumor texture indices are useful for NAC response prediction in LABC. Moreover, PET texture indices can help to predict disease recurrence. © 2018 Wiley Periodicals, Inc.

On the Possibility of Ill-Conditioned Covariance Matrices in the First-Order Two-Step Estimator

NASA Technical Reports Server (NTRS)

Garrison, James L.; Axelrod, Penina; Kasdin, N. Jeremy

1997-01-01

The first-order two-step nonlinear estimator, when applied to a problem of orbital navigation, is found to occasionally produce first step covariance matrices with very low eigenvalues at certain trajectory points. This anomaly is the result of the linear approximation to the first step covariance propagation. The study of this anomaly begins with expressing the propagation of the first and second step covariance matrices in terms of a single matrix. This matrix is shown to have a rank equal to the difference between the number of first step states and the number of second step states. Furthermore, under some simplifying assumptions, it is found that the basis of the column space of this matrix remains fixed once the filter has removed the large initial state error. A test matrix containing the basis of this column space and the partial derivative matrix relating first and second step states is derived. This square test matrix, which has dimensions equal to the number of first step states, numerically drops rank at the same locations that the first step covariance does. It is formulated in terms of a set of constant vectors (the basis) and a matrix which can be computed from a reference trajectory (the partial derivative matrix). A simple example problem involving dynamics which are described by two states and a range measurement illustrate the cause of this anomaly and the application of the aforementioned numerical test in more detail.

Real-time precise orbit determination of LEO satellites using a single-frequency GPS receiver: Preliminary results of Chinese SJ-9A satellite

NASA Astrophysics Data System (ADS)

Sun, Xiucong; Han, Chao; Chen, Pei

2017-10-01

Spaceborne Global Positioning System (GPS) receivers are widely used for orbit determination of low-Earth-orbiting (LEO) satellites. With the improvement of measurement accuracy, single-frequency receivers are recently considered for low-cost small satellite missions. In this paper, a Schmidt-Kalman filter which processes single-frequency GPS measurements and broadcast ephemerides is proposed for real-time precise orbit determination of LEO satellites. The C/A code and L1 phase are linearly combined to eliminate the first-order ionospheric effects. Systematic errors due to ionospheric delay residual, group delay variation, phase center variation, and broadcast ephemeris errors, are lumped together into a noise term, which is modeled as a first-order Gauss-Markov process. In order to reduce computational complexity, the colored noise is considered rather than estimated in the orbit determination process. This ensures that the covariance matrix accurately represents the distribution of estimation errors without increasing the dimension of the state vector. The orbit determination algorithm is tested with actual flight data from the single-frequency GPS receiver onboard China's small satellite Shi Jian-9A (SJ-9A). Preliminary results using a 7-h data arc on October 25, 2012 show that the Schmidt-Kalman filter performs better than the standard Kalman filter in terms of accuracy.

Introducing Earth's Orbital Eccentricity

ERIC Educational Resources Information Center

Oostra, Benjamin

2015-01-01

Most students know that planetary orbits, including Earth's, are elliptical; that is Kepler's first law, and it is found in many science textbooks. But quite a few are mistaken about the details, thinking that the orbit is very eccentric, or that this effect is somehow responsible for the seasons. In fact, the Earth's orbital eccentricity is…

The multifacet graphically contracted function method. I. Formulation and implementation

NASA Astrophysics Data System (ADS)

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R.

2014-08-01

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N2n4) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

The multifacet graphically contracted function method. I. Formulation and implementation.

PubMed

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N(2)n(4)) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

Laguerre-Gaussian, Hermite-Gaussian, Bessel-Gaussian, and Finite-Energy Airy Beams Carrying Orbital Angular Momentum in Strongly Nonlocal Nonlinear Media

NASA Astrophysics Data System (ADS)

Wu, Zhenkun; Gu, Yuzong

2016-12-01

The propagation of two-dimensional beams is analytically and numerically investigated in strongly nonlocal nonlinear media (SNNM) based on the ABCD matrix. The two-dimensional beams reported in this paper are described by the product of the superposition of generalized Laguerre-Gaussian (LG), Hermite-Gaussian (HG), Bessel-Gaussian (BG), and circular Airy (CA) beams, carrying an orbital angular momentum (OAM). Owing to OAM and the modulation of SNNM, we find that the propagation of these two-dimensional beams exhibits complete rotation and periodic inversion: the spatial intensity profile first extends and then diminishes, and during the propagation the process repeats to form a breath-like phenomenon.

Machine learning reveals orbital interaction in materials

NASA Astrophysics Data System (ADS)

Lam Pham, Tien; Kino, Hiori; Terakura, Kiyoyuki; Miyake, Takashi; Tsuda, Koji; Takigawa, Ichigaku; Chi Dam, Hieu

2017-12-01

We propose a novel representation of materials named an 'orbital-field matrix (OFM)', which is based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Experimental investigation shows that the formation energies of crystalline materials, atomization energies of molecular materials, and local magnetic moments of the constituent atoms in bimetal alloys of lanthanide metal and transition-metal can be predicted with high accuracy using the OFM. Knowledge regarding the role of the coordination numbers of the transition-metal and lanthanide elements in determining the local magnetic moments of the transition-metal sites can be acquired directly from decision tree regression analyses using the OFM.

Comment on "Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices"

NASA Astrophysics Data System (ADS)

Piris, Mario; Pernal, Katarzyna

2017-10-01

van Dam [Phys. Rev. A 93, 052512 (2016), 10.1103/PhysRevA.93.052512] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wave function of fictitious noninteracting particles. van Dam [Phys. Rev. A 93, 052512 (2016), 10.1103/PhysRevA.93.052512] introduced orbitals within a mean-field framework that produce energy levels similar to Hartree-Fock orbital energies, therefore he also claims that conventional analyses based on Koopmans' theorem are possible in 1RDM functional theory. In this Comment, we demonstrate that both claims are unfounded.

Alkaline regenerative fuel cell energy storage system for manned orbital satellites

NASA Technical Reports Server (NTRS)

Martin, R. E.; Gitlow, B.; Sheibley, D. W.

1982-01-01

It is pointed out that the alkaline regenerative fuel cell system represents a highly efficient, lightweight, reliable approach for providing energy storage in an orbiting satellite. In addition to its energy storage function, the system can supply hydrogen and oxygen for attitude control of the satellite and for life support. A summary is presented of the results to date obtained in connection with the NASA-sponsored fuel cell technology advancement program, giving particular attention to the requirements of the alkaline regenerative fuel cell and the low-earth mission. Attention is given to system design guidelines, weight considerations, gold-platinum cathode cell performance, matrix development, the electrolyte reservoir plate, and the cyclical load profile tests.

Theory of Tunneling Spectroscopy in a Mn12 Single-Electron Transistor by Density-Functional Theory Methods

NASA Astrophysics Data System (ADS)

Michalak, Ł.; Canali, C. M.; Pederson, M. R.; Paulsson, M.; Benza, V. G.

2010-01-01

We consider tunneling transport through a Mn12 molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wave functions from Kohn-Sham orbitals allows for the determination of spin-dependent matrix elements for use in transport calculations. The tunneling conductance at finite bias is characterized by peaks representing transitions between spin multiplets, separated by an energy on the order of the magnetic anisotropy. The energy splitting of the spin multiplets and the spatial part of their many-body wave functions, describing the orbital degrees of freedom of the excess charge, strongly affect the electronic transport, and can lead to negative differential conductance.

Theory of tunneling spectroscopy in a Mn12 single-electron transistor by density-functional theory methods.

PubMed

Michalak, Ł; Canali, C M; Pederson, M R; Paulsson, M; Benza, V G

2010-01-08

We consider tunneling transport through a Mn12 molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wave functions from Kohn-Sham orbitals allows for the determination of spin-dependent matrix elements for use in transport calculations. The tunneling conductance at finite bias is characterized by peaks representing transitions between spin multiplets, separated by an energy on the order of the magnetic anisotropy. The energy splitting of the spin multiplets and the spatial part of their many-body wave functions, describing the orbital degrees of freedom of the excess charge, strongly affect the electronic transport, and can lead to negative differential conductance.

Generalized Stability Conditions for an Ultra-Low Energy Electrostatic Charged Particle Storage Ring

NASA Astrophysics Data System (ADS)

Sullivan, Michael

A low energy (~50 eV) electrostatic storage ring has been constructed that can store a recirculating bunch of either electrons or ions. The charged particle bunch 'orbits' within an apparatus consisting of four lenses and two hemispherical deflector analysers, arranged in a 'race-track' configuration of length 64.1 cm. A theoretical study, using transfer matrices from charged particle optics for a 'symmetric' configuration of lens potentials, has been previously completed by Hammond et al. [New J. Phys. 11 (2009) 043033]. That approach was capable of predicting modes of storage which appeared as a resonant-like pattern. An 'asymmetric' configuration, new in this work and extending the previous study to apply to a more general case, has been completed and will be presented alongside experimental results. The level of agreement between the theoretical and experimental results is found to be excellent, and the robustness of the matrix formalism has eliminated the need to rely on computer simulation to achieve storage. This asymmetric arrangement of the lenses allows for greater flexibility in the operation of the ring, creating the potential for a more diverse range of applications and potentially aid in the design of future rings. Several spectra for both electrons and positive ions are presented to provide an indication as to how the charged particle bunch evolves as more orbits are completed. The number of counts inevitably decreases as a function of orbit number due to loss mechanisms. Enhanced measurement techniques, as well as the matrix theory, have made storage of the bunch for over a hundred orbits routine, corresponding to over 65 m travelled, and this is observed directly from the spectra. The application of the storage ring as a multi-pass time-of-flight mass spectrometer has been studied. The isotopes of krypton and xenon have been made to completely separate from one another out of a single pulse of ions. This is observed to occur after ~15 orbits of the ring, roughly 10 m of distance. Initial results have indicated that the mass resolution is approximately 5000. Limitations and potential improvements to the mass resolution are presented.

Effect of chiral symmetry on chaotic scattering from Majorana zero modes.

PubMed

Schomerus, H; Marciani, M; Beenakker, C W J

2015-04-24

In many of the experimental systems that may host Majorana zero modes, a so-called chiral symmetry exists that protects overlapping zero modes from splitting up. This symmetry is operative in a superconducting nanowire that is narrower than the spin-orbit scattering length, and at the Dirac point of a superconductor-topological insulator heterostructure. Here we show that chiral symmetry strongly modifies the dynamical and spectral properties of a chaotic scatterer, even if it binds only a single zero mode. These properties are quantified by the Wigner-Smith time-delay matrix Q=-iℏS^{†}dS/dE, the Hermitian energy derivative of the scattering matrix, related to the density of states by ρ=(2πℏ)^{-1}TrQ. We compute the probability distribution of Q and ρ, dependent on the number ν of Majorana zero modes, in the chiral ensembles of random-matrix theory. Chiral symmetry is essential for a significant ν dependence.

Measurements of the STS orbiter's angular stability during in-orbit operations

NASA Technical Reports Server (NTRS)

Neupert, Werner M.; Epstein, Gabriel L.; Houston, James; Zarechnak, Andrew

1995-01-01

We report on measurements of the angular stability, commonly called 'jitter', of the STS Orbiter during normal operations in space. Measurements were carried out by measuring optically the Orbiter's roll and pitch orientation relative to the solar vector as the orbiter was held in a -Z(sub 0) solar inertial orientation (orbiter bay oriented toward the Sun). We also report observations of an interesting perturbation to the orbiter's orientation noted by the crew during the STS-60 mission. These data may be useful in analyzing the in-orbit response of the Orbiter to thruster firings and other applied torques, and may aid in the planning of future experiments that require fine-pointed operations by the orbiter.

Exact diagonalization library for quantum electron models

NASA Astrophysics Data System (ADS)

Iskakov, Sergei; Danilov, Michael

2018-04-01

We present an exact diagonalization C++ template library (EDLib) for solving quantum electron models, including the single-band finite Hubbard cluster and the multi-orbital impurity Anderson model. The observables that can be computed using EDLib are single particle Green's functions and spin-spin correlation functions. This code provides three different types of Hamiltonian matrix storage that can be chosen based on the model.

Interactive Software For Astrodynamical Calculations

NASA Technical Reports Server (NTRS)

Schlaifer, Ronald S.; Skinner, David L.; Roberts, Phillip H.

1995-01-01

QUICK computer program provides user with facilities of sophisticated desk calculator performing scalar, vector, and matrix arithmetic; propagate conic-section orbits; determines planetary and satellite coordinates; and performs other related astrodynamic calculations within FORTRAN-like software environment. QUICK is interpreter, and no need to use compiler or linker to run QUICK code. Outputs plotted in variety of formats on variety of terminals. Written in RATFOR.

Topological states of matter in two-dimensional fermionic systems

NASA Astrophysics Data System (ADS)

Beugeling, W.

2012-09-01

Topological states of matter in two-dimensional systems are characterised by the different properties of the edges and the bulk of the system: The edges conduct electrical current while the bulk is insulating. The first well-known example is the quantum Hall effect, which is induced by a perpendicular magnetic field that generates chiral edge channels along which the current propagates. Each channel contributes one quantum to the Hall conductivity. Due to the chirality, i.e., all currents propagate in the same direction, backscattering due to impurities is absent, and the Hall conductivity carried by the edge states is therefore protected from perturbations. Another example is the quantum spin Hall effect, induced by intrinsic spin-orbit coupling in absence of a magnetic field. There the edge states are helical, i.e., spin up and down currents propagate oppositely. In this case, the spin Hall conductivity is quantized, and it is protected by time-reversal symmetry from backscattering due to impurities. In Chapter 2 of the thesis, I discuss the combined effect of the magnetic field and intrinsic spin-orbit coupling. In addition, I discuss the influence of the Rashba spin-orbit coupling and of the Zeeman effect. In particular, I show that in absence of magnetic impurities, a weaker form of the quantum spin Hall state persists in the presence of a magnetic field. In addition, I show that the intrinsic spin-orbit coupling and the Zeeman effect act similarly in the low-flux limit. I furthermore analyse the phase transitions induced by intrinsic spin-orbit coupling at a fixed magnetic field, thereby explaining the change of the Hall and spin Hall conductivities at the transition. I also study the subtle interplay between the effects of the different terms in the Hamiltonian. In Chapter 3, I investigate an effective model for HgTe quantum wells doped with Mn ions. Without doping, HgTe quantum wells may exhibit the quantum spin Hall effect, depending on the thickness of the well. The doping with Mn ions modifies the behaviour of the system in two ways: First, the quantum spin Hall gap is reduced in size, and secondly, the system becomes paramagnetic. The latter effect causes a bending of the Landau levels, which is responsible for reentrant behaviour of the (spin) Hall conductivity. I investigate the different types of reentrant behaviour, and I estimate the experimental resolvability of this effect. In Chapter 4, I present a framework to describe the fractional quantum Hall effect in systems with multiple internal degrees of freedom, e.g., spin or pseudospin. This framework describes the so-called flux attachment in terms of a Chern-Simons theory in Hamiltonian form, proposed earlier for systems without internal degrees of freedom. Here, I show a generalization of these results, by replacing the number of attached flux quanta by a matrix. In particular, the plasma analogy proposed by Laughlin still applies, and Kohn’s theorem remains valid. I also show that the results remain valid when the flux-attachment matrix is singular.

Extending density functional embedding theory for covalently bonded systems.

PubMed

Yu, Kuang; Carter, Emily A

2017-12-19

Quantum embedding theory aims to provide an efficient solution to obtain accurate electronic energies for systems too large for full-scale, high-level quantum calculations. It adopts a hierarchical approach that divides the total system into a small embedded region and a larger environment, using different levels of theory to describe each part. Previously, we developed a density-based quantum embedding theory called density functional embedding theory (DFET), which achieved considerable success in metals and semiconductors. In this work, we extend DFET into a density-matrix-based nonlocal form, enabling DFET to study the stronger quantum couplings between covalently bonded subsystems. We name this theory density-matrix functional embedding theory (DMFET), and we demonstrate its performance in several test examples that resemble various real applications in both chemistry and biochemistry. DMFET gives excellent results in all cases tested thus far, including predicting isomerization energies, proton transfer energies, and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps for local chromophores. Here, we show that DMFET systematically improves the quality of the results compared with the widely used state-of-the-art methods, such as the simple capped cluster model or the widely used ONIOM method.

Carbon-carbon primary structure for SSTO vehicles

NASA Astrophysics Data System (ADS)

Croop, Harold C.; Lowndes, Holland B.

1997-01-01

A hot structures development program is nearing completion to validate use of carbon-carbon composite structure for primary load carrying members in a single-stage-to-orbit, or SSTO, vehicle. A four phase program was pursued which involved design development and fabrication of a full-scale wing torque box demonstration component. The design development included vehicle and component selection, design criteria and approach, design data development, demonstration component design and analysis, test fixture design and analysis, demonstration component test planning, and high temperature test instrumentation development. The fabrication effort encompassed fabrication of structural elements for mechanical property verification as well as fabrication of the demonstration component itself and associated test fixturing. The demonstration component features 3D woven graphite preforms, integral spars, oxidation inhibited matrix, chemical vapor deposited (CVD) SiC oxidation protection coating, and ceramic matrix composite fasteners. The demonstration component has been delivered to the United States Air Force (USAF) for testing in the Wright Laboratory Structural Test Facility, WPAFB, OH. Multiple thermal-mechanical load cycles will be applied simulating two atmospheric cruise missions and one orbital mission. This paper discusses the overall approach to validation testing of the wing box component and presents some preliminary analytical test predictions.

Field-controllable Spin-Hall Effect of Light in Optical Crystals: A Conoscopic Mueller Matrix Analysis.

PubMed

Samlan, C T; Viswanathan, Nirmal K

2018-01-31

Electric-field applied perpendicular to the direction of propagation of paraxial beam through an optical crystal dynamically modifies the spin-orbit interaction (SOI), leading to the demonstration of controllable spin-Hall effect of light (SHEL). The electro- and piezo-optic effects of the crystal modifies the radially symmetric spatial variation in the fast-axis orientation of the crystal, resulting in a complex pattern with different topologies due to the symmetry-breaking effect of the applied field. This introduces spatially-varying Pancharatnam-Berry type geometric phase on to the paraxial beam of light, leading to the observation of SHEL in addition to the spin-to-vortex conversion. A wave-vector resolved conoscopic Mueller matrix measurement and analysis provides a first glimpse of the SHEL in the biaxial crystal, identified via the appearance of weak circular birefringence. The emergence of field-controllable fast-axis orientation of the crystal and the resulting SHEL provides a new degree of freedom for affecting and controlling the spin and orbital angular momentum of photons to unravel the rich underlying physics of optical crystals and aid in the development of active photonic spin-Hall devices.

Periodic orbit spectrum in terms of Ruelle-Pollicott resonances

NASA Astrophysics Data System (ADS)

Leboeuf, P.

2004-02-01

Fully chaotic Hamiltonian systems possess an infinite number of classical solutions which are periodic, e.g., a trajectory “p” returns to its initial conditions after some fixed time τp. Our aim is to investigate the spectrum {τ1,τ2,…} of periods of the periodic orbits. An explicit formula for the density ρ(τ)=∑pδ(τ-τp) is derived in terms of the eigenvalues of the classical evolution operator. The density is naturally decomposed into a smooth part plus an interferent sum over oscillatory terms. The frequencies of the oscillatory terms are given by the imaginary part of the complex eigenvalues (Ruelle-Pollicott resonances). For large periods, corrections to the well-known exponential growth of the smooth part of the density are obtained. An alternative formula for ρ(τ) in terms of the zeros and poles of the Ruelle ζ function is also discussed. The results are illustrated with the geodesic motion in billiards of constant negative curvature. Connections with the statistical properties of the corresponding quantum eigenvalues, random-matrix theory, and discrete maps are also considered. In particular, a random-matrix conjecture is proposed for the eigenvalues of the classical evolution operator of chaotic billiards.

Multiplexed Cassegrain Reflector Antenna for Simultaneous Generation of Three Orbital Angular Momentum (OAM) Modes.

PubMed

Byun, Woo Jin; Kim, Kwang Seon; Kim, Bong Su; Lee, Young Seung; Song, Myung Sun; Choi, Hyung Do; Cho, Yong Heui

2016-06-02

A multiplexed Cassegrain reflector antenna with a 2 × 2 open-ended rectangular waveguide (OERW) matrix feed and an orbital angular momentum (OAM) mode mux is proposed for the simultaneous generation of three OAM modes (l = 0, ±1). The OAM mode mux (OMM) was designed using sequential combinations of quadrature hybrids, crossovers, and phase shifters to multiplex and demultiplex three OAM modes at the same time. The 2 × 2 OERW matrix feed and the OMM were separately measured and their performances were verified according to proposed theories. A near-field antenna measurement for a multiplexed Cassegrain reflector antenna was conducted to obtain the far-field magnitude and phase patterns around polar elevation angle θ and azimuthal angle ϕ, thus confirming that our antenna can produce three OAM modes simultaneously. We also measured the communication link characteristics of two identical multiplexed antennas. The measurement results show that the channel isolation of three OAM modes is more than 12.7 [dB] and 17 [dB] for fixed and compensated receiver positions, respectively, indicating that the proposed antenna system can be used for independent communication links with the same frequency and polarisation.

THE MULTI-WAVELENGTH CHARACTERISTICS OF THE TeV BINARY LS I+61°303

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

Saha, L.; Chitnis, V. R.; Shukla, A.

2016-06-01

We study the characteristics of the TeV binary LS I+61°303 in radio, soft X-ray, hard X-ray, and gamma-ray (GeV and TeV) energies. The long-term variability characteristics are examined as a function of the phase of the binary period of 26.496 days as well as the phase of the superorbital period of 1626 days, dividing the observations into a matrix of 10 × 10 phases of these two periods. We find that the long-term variability can be described by a sine function of the superorbital period, with the phase and amplitude systematically varying with the binary period phase. We also findmore » a definite wavelength-dependent change in this variability description. To understand the radiation mechanism, we define three states in the orbital/superorbital phase matrix and examine the wideband spectral energy distribution. The derived source parameters indicate that the emission geometry is dominated by a jet structure showing a systematic variation with the orbital/superorbital period. We suggest that LS I+61°303 is likely a microquasar with a steady jet.« less

Estimates of electronic coupling for excess electron transfer in DNA

NASA Astrophysics Data System (ADS)

Voityuk, Alexander A.

2005-07-01

Electronic coupling Vda is one of the key parameters that determine the rate of charge transfer through DNA. While there have been several computational studies of Vda for hole transfer, estimates of electronic couplings for excess electron transfer (ET) in DNA remain unavailable. In the paper, an efficient strategy is established for calculating the ET matrix elements between base pairs in a π stack. Two approaches are considered. First, we employ the diabatic-state (DS) method in which donor and acceptor are represented with radical anions of the canonical base pairs adenine-thymine (AT) and guanine-cytosine (GC). In this approach, similar values of Vda are obtained with the standard 6-31G* and extended 6-31++G** basis sets. Second, the electronic couplings are derived from lowest unoccupied molecular orbitals (LUMOs) of neutral systems by using the generalized Mulliken-Hush or fragment charge methods. Because the radical-anion states of AT and GC are well reproduced by LUMOs of the neutral base pairs calculated without diffuse functions, the estimated values of Vda are in good agreement with the couplings obtained for radical-anion states using the DS method. However, when the calculation of a neutral stack is carried out with diffuse functions, LUMOs of the system exhibit the dipole-bound character and cannot be used for estimating electronic couplings. Our calculations suggest that the ET matrix elements Vda for models containing intrastrand thymine and cytosine bases are essentially larger than the couplings in complexes with interstrand pyrimidine bases. The matrix elements for excess electron transfer are found to be considerably smaller than the corresponding values for hole transfer and to be very responsive to structural changes in a DNA stack.

Trajectory Design and Orbital Dynamics of Deep Space Exploration

NASA Astrophysics Data System (ADS)

Zhao, Y. H.

2013-05-01

The term of deep space exploration is used for the exploration in which a probe, unlike an earth satellite, escapes from the Earth's gravitation field, and conducts the exploration of celestial bodies within or away from the solar system. As the progress of aerospace science and technology, the exploration of the Moon and other planets of the solar system has attracted more and more attention throughout the world since late 1990s. China also accelerated its progress of the lunar exploration in recent years. Its first lunar-orbiting spacecraft, Chang'e 1, was successfully launched on 2007 October 24. It then achieved the goals of accurate maneuver and lunar orbiting, acquired a large amount of scientific data and a full lunar image, and finally impacted the Moon under control. On 2010 October 1, China launched Chang'e 2 with success, which obtained a full lunar image with a higher resolution and a high-definition image of the Sinus Iridum, and completed multiple extended missions such as orbiting the Lagrangian point L2, laying the groundwork for future deep space exploration. As the first phase of the three main operational phases (orbiting, landing, return) of the Chinese Lunar Exploration Program, the successful launches and flights of Chang'e 1 and Chang'e 2 are excellent applications of the orbit design of both the Earth-Moon transfer orbit and the circumlunar orbit, yet not involving the design of the entire trajectory consisting of the Earth-Moon transfer orbit, the circumlunar orbit, and the return orbit, which is produced particularly for sample return spacecraft. This paper studies the entire orbit design of the lunar sample return spacecraft which would be employed in both the third phase of the lunar exploration program and the human lunar landing program, analyzes the dynamic characteristics of the orbit, and works out the launch windows based on specific conditions. The results are universally applicable, and could serve as the basis of the orbit design of the lunar sample return spacecraft. Meanwhile, China's independent Mars exploration is in progress. In this context, this paper also carries out comprehensive related researches, such as the orbit design and computation of the Earth-Mars transfer orbit, the selection of its launch window, and mid-course trajectory correction maneuver (TCM), etc. It conducts calculations and dynamic analysis for Hohmann transfer orbit in accurate dynamic model, providing basis for the selection and design of the transfer orbit in China's Mars exploration. On the basis of orbit dynamics theory of the small bodies including detectors in the solar system, all the works concerned about trajectory design in this paper are worked out in a complete and reasonable dynamic model, that is why the results have some referential value for the trajectory design in the deep space exploration. The major innovations in this paper are as follows: (1) This paper studies different types of the Earth-Moon transfer orbit on the basis of orbit dynamics theory of small bodies in the solar system, and provides the theoretical basis of the orbit type selection in practical missions; (2) This paper works on the orbit dynamics of the free return orbit, which intends to guarantee the safety of the astronauts in the human landing moon exploration, and carries out the free return orbit calculated in the real dynamic model; (3) This paper shows the characteristics of the reentry angle of the Moon-Earth transfer orbit. With the conditions of the landing range of our country taken into account, our works carry out the constraints of the reentry angle and the latitude of the explorer at reentry time, and provide the basis of orbit type choice for practical applications; (4) Based on the error transition matrix of the small bodies' motion, this paper analyzes the attributes of the error propagation of the Earth-Moon transfer orbit, on the basis of which it proposes the timing methods as well as the equation for the determination of the velocity increment for TCMs; (5) Based on the IAU2000 Mars orientation model, this paper studies the precession part of the change of Mars gravitation, which lays the foundation for further study of its influence on the Mars orbiter's orbit of precession. This paper proposes the analytical solution of the corresponding coordinate additional perturbations; (6) This paper studies the characteristics of the Earth-Mars transfer orbit in the real dynamic model, and puts forward the according theoretical analysis; (7) The theoretical analysis of the error propagation of the Earth-Mars transfer orbit is performed on the basis of error transition matrix, thereafter the determination of time and the calculation of velocity increment for TCMs are given. By comparing the results of different methods, it proves that the linear method of TCM calculation is the most timesaving one among all applicable methods for a certain accuracy requirement; (8) All the numerical simulations in the production of this paper are carried out by programs written on my own, which could apply to other relevant missions.

Information origins of the chemical bond: Bond descriptors from molecular communication channels in orbital resolution

NASA Astrophysics Data System (ADS)

Nalewajski, Roman F.

The flow of information in the molecular communication networks in the (condensed) atomic orbital (AO) resolution is investigated and the plane-wave (momentum-space) interpretation of the average Fisher information in the molecular information system is given. It is argued using the quantum-mechanical superposition principle that, in the LCAO MO theory the squares of corresponding elements of the Charge and Bond-Order (CBO) matrix determine the conditional probabilities between AO, which generate the molecular communication system of the Orbital Communication Theory (OCT) of the chemical bond. The conditional-entropy ("noise," information-theoretic "covalency") and the mutual-information (information flow, information-theoretic "ionicity") descriptors of these molecular channels are related to Wiberg's covalency indices of chemical bonds. The illustrative application of OCT to the three-orbital model of the chemical bond X-Y, which is capable of describing the forward- and back-donations as well as the atom promotion accompanying the bond formation, is reported. It is demonstrated that the entropy/information characteristics of these separate bond-effects can be extracted by an appropriate reduction of the output of the molecular information channel, carried out by combining several exits into a single (condensed) one. The molecular channels in both the AO and hybrid orbital representations are examined for both the molecular and representative promolecular input probabilities.

Orbital stability close to asteroid 624 Hektor using the polyhedral model

NASA Astrophysics Data System (ADS)

Jiang, Yu; Baoyin, Hexi; Li, Hengnian

2018-03-01

We investigate the orbital stability close to the unique L4-point Jupiter binary Trojan asteroid 624 Hektor. The gravitational potential of 624 Hektor is calculated using the polyhedron model with observational data of 2038 faces and 1021 vertexes. Previous studies have presented three different density values for 624 Hektor. The equilibrium points in the gravitational potential of 624 Hektor with different density values have been studied in detail. There are five equilibrium points in the gravitational potential of 624 Hektor no matter the density value. The positions, Jacobian, eigenvalues, topological cases, stability, as well as the Hessian matrix of the equilibrium points are investigated. For the three different density values the number, topological cases, and the stability of the equilibrium points with different density values are the same. However, the positions of the equilibrium points vary with the density value of the asteroid 624 Hektor. The outer equilibrium points move away from the asteroid's mass center when the density increases, and the inner equilibrium point moves close to the asteroid's mass center when the density increases. There exist unstable periodic orbits near the surface of 624 Hektor. We calculated an orbit near the primary's equatorial plane of this binary Trojan asteroid; the results indicate that the orbit remains stable after 28.8375 d.

Guidance and Control System for a Satellite Constellation

NASA Technical Reports Server (NTRS)

Bryson, Jonathan Lamar; Cox, James; Mays, Paul Richard; Neidhoefer, James Christian; Ephrain, Richard

2010-01-01

A distributed guidance and control algorithm was developed for a constellation of satellites. The system repositions satellites as required, regulates satellites to desired orbits, and prevents collisions. 1. Optimal methods are used to compute nominal transfers from orbit to orbit. 2. Satellites are regulated to maintain the desired orbits once the transfers are complete. 3. A simulator is used to predict potential collisions or near-misses. 4. Each satellite computes perturbations to its controls so as to increase any unacceptable distances of nearest approach to other objects. a. The avoidance problem is recast in a distributed and locally-linear form to arrive at a tractable solution. b. Plant matrix values are approximated via simulation at each time step. c. The Linear Quadratic Gaussian (LQG) method is used to compute perturbations to the controls that will result in increased miss distances. 5. Once all danger is passed, the satellites return to their original orbits, all the while avoiding each other as above. 6. The delta-Vs are reasonable. The controller begins maneuvers as soon as practical to minimize delta-V. 7. Despite the inclusion of trajectory simulations within the control loop, the algorithm is sufficiently fast for available satellite computer hardware. 8. The required measurement accuracies are within the capabilities of modern inertial measurement devices and modern positioning devices.

Matrix Training of Receptive Language Skills with a Toddler with Autism Spectrum Disorder: A Case Study

ERIC Educational Resources Information Center

Curiel, Emily S. L.; Sainato, Diane M.; Goldstein, Howard

2016-01-01

Matrix training is a systematic teaching approach that can facilitate generalized language. Specific responses are taught that result in the emergence of untrained responses. This type of training facilitates the use of generalized language in children with autism spectrum disorder (ASD). This study used a matrix training procedure with a toddler…

Baseline tensile tests of composite materials for LDEF (Long Duration Exposure Facility) exposure

NASA Technical Reports Server (NTRS)

Witte, William G.

1987-01-01

Tensile specimens of five graphite fiber reinforced composite materials were tested at room temperature to provide baseline data for similar specimens exposed to the space environment in low-Earth orbit on the NASA Long Duration Exposure Facility. All specimens were 4-ply (+ or - 45 deg)s layups; at least five replicate specimens were tested for each parameter evaluated. Three epoxy-matrix materials and two polysulfone-matrix materials, several fiber volume fractions, and two sizes of specimen were evaluated. Stress-strain and Poisson's ratio-stress curves, ultimate stress, strain at failure, secant modulus at 0.004 strain, inplane shear stress-strain curves, and unidirectional shear modulus at .004 shear strain are presented.

Cellular Response to a Novel Fetal Acellular Collagen Matrix: Implications for Tissue Regeneration

PubMed Central

Rennert, Robert C.; Garg, Ravi K.; Gurtner, Geoffrey C.

2013-01-01

Introduction. PriMatrix (TEI Biosciences Inc., Boston, MA, USA) is a novel acellular collagen matrix derived from fetal bovine dermis that is designed for use in partial- and full-thickness wounds. This study analyzes the cellular response to PriMatrix in vivo, as well as the ability of this matrix to facilitate normal tissue regeneration. Methods. Five by five mm squares of rehydrated PriMatrix were implanted in a subcutaneous fashion on the dorsum of wild-type mice. Implant site tissue was harvested for histology, immunohistochemistry (IHC), and flow cytometric analyses at multiple time points until day 28. Results. PriMatrix implants were found to go through a biological progression initiated by a transient infiltrate of inflammatory cells, followed by mesenchymal cell recruitment and vascular development. IHC analysis revealed that the majority of the implanted fetal dermal collagen fibers persisted through day 28 but underwent remodeling and cellular repopulation to form tissue with a density and morphology consistent with healthy dermis. Conclusions. PriMatrix implants undergo progressive in vivo remodeling, facilitating the regeneration of histologically normal tissue through a mild inflammatory and progenitor cell response. Regeneration of normal tissue is especially important in a wound environment, and these findings warrant further investigation of PriMatrix in this setting. PMID:23970899

Cellular response to a novel fetal acellular collagen matrix: implications for tissue regeneration.

PubMed

Rennert, Robert C; Sorkin, Michael; Garg, Ravi K; Januszyk, Michael; Gurtner, Geoffrey C

2013-01-01

Introduction. PriMatrix (TEI Biosciences Inc., Boston, MA, USA) is a novel acellular collagen matrix derived from fetal bovine dermis that is designed for use in partial- and full-thickness wounds. This study analyzes the cellular response to PriMatrix in vivo, as well as the ability of this matrix to facilitate normal tissue regeneration. Methods. Five by five mm squares of rehydrated PriMatrix were implanted in a subcutaneous fashion on the dorsum of wild-type mice. Implant site tissue was harvested for histology, immunohistochemistry (IHC), and flow cytometric analyses at multiple time points until day 28. Results. PriMatrix implants were found to go through a biological progression initiated by a transient infiltrate of inflammatory cells, followed by mesenchymal cell recruitment and vascular development. IHC analysis revealed that the majority of the implanted fetal dermal collagen fibers persisted through day 28 but underwent remodeling and cellular repopulation to form tissue with a density and morphology consistent with healthy dermis. Conclusions. PriMatrix implants undergo progressive in vivo remodeling, facilitating the regeneration of histologically normal tissue through a mild inflammatory and progenitor cell response. Regeneration of normal tissue is especially important in a wound environment, and these findings warrant further investigation of PriMatrix in this setting.

Neural Activation during Anticipation of Near Pain-Threshold Stimulation among the Pain-Fearful.

PubMed

Yang, Zhou; Jackson, Todd; Huang, Chengzhi

2016-01-01

Fear of pain (FOP) can increase risk for chronic pain and disability but little is known about corresponding neural responses in anticipation of potential pain. In this study, more (10 women, 6 men) and less (7 women, 6 men) pain-fearful groups underwent whole-brain functional magnetic resonance imaging (fMRI) during anticipation of near pain-threshold stimulation. Groups did not differ in the proportion of stimuli judged to be painful but pain-fearful participants reported significantly more state fear prior to stimulus exposure. Within the entire sample, stronger activation was found in several pain perception regions (e.g., bilateral insula, midcingulate cortex (MCC), thalamus, superior frontal gyrus) and visual areas linked to decoding stimulus valences (inferior orbital cortex) during anticipation of "painful" stimuli. Between groups and correlation analyses indicated pain-fearful participants experienced comparatively more activity in regions implicated in evaluating potential threats and processing negative emotions during anticipation (i.e., MCC, mid occipital cortex, superior temporal pole), though group differences were not apparent in most so-called "pain matrix" regions. In sum, trait- and task-based FOP is associated with enhanced responsiveness in regions involved in threat processing and negative affect during anticipation of potentially painful stimulation.

Temperature dependent nonlinear metal matrix laminae behavior

NASA Technical Reports Server (NTRS)

Barrett, D. J.; Buesking, K. W.

1986-01-01

An analytical method is described for computing the nonlinear thermal and mechanical response of laminated plates. The material model focuses upon the behavior of metal matrix materials by relating the nonlinear composite response to plasticity effects in the matrix. The foundation of the analysis is the unidirectional material model which is used to compute the instantaneous properties of the lamina based upon the properties of the fibers and matrix. The unidirectional model assumes that the fibers properties are constant with temperature and assumes that the matrix can be modelled as a temperature dependent, bilinear, kinematically hardening material. An incremental approach is used to compute average stresses in the fibers and matrix caused by arbitrary mechanical and thermal loads. The layer model is incorporated in an incremental laminated plate theory to compute the nonlinear response of laminated metal matrix composites of general orientation and stacking sequence. The report includes comparisons of the method with other analytical approaches and compares theoretical calculations with measured experimental material behavior. A section is included which describes the limitations of the material model.

Matrix isolation infrared spectra and photochemistry of hydantoin.

PubMed

Ildiz, Gulce Ogruc; Nunes, Cláudio M; Fausto, Rui

2013-01-31

Hydantoin (C(3)H(4)N(2)O(2), 2,4-imidazolidinedione) was isolated in argon matrix at 10 K and its infrared spectrum and unimolecular photochemistry were investigated. The molecular structure of the compound was studied both at the DFT(B3LYP) and MP2 levels of approximation with valence triple- and quadruple-ζ basis sets (6-311++G(d,p); cc-pVQZ). It was concluded that the minima in the potential energy surfaces of the molecule correspond to C(1) symmetry structures. However, the energy barrier separating the two-equivalent-by-symmetry minima stays below their zero-point energy, which makes the C(s) symmetry structure, which separates the two minima, the experimentally relevant one. The electronic structure of the molecule was studied in detail by performing the Natural Bond Orbital analysis of its electronic configuration within the DFT(B3LYP)/cc-pVQZ space. The infrared spectrum of the matrix isolated compound was fully assigned also with help of the theoretically predicted spectrum. Upon irradiation at λ = 230 nm, matrix-isolated hydantoin was found to photofragment into isocyanic acid, CO, and methylenimine.

Study of extraterrestrial disposal of radioactive wastes. Part 2: Preliminary feasibility screening study of extraterrestrial disposal of radioactive wastes in concentrations, matrix materials, and containers designed for storage on earth

NASA Technical Reports Server (NTRS)

Hyland, R. E.; Wohl, M. L.; Thompson, R. L.; Finnegan, P. M.

1972-01-01

The results are reported of a preliminary feasibility screening study for providing long-term solutions to the problems of handling and managing radioactive wastes by extraterrestrial transportation of the wastes. Matrix materials and containers are discussed along with payloads, costs, and destinations for candidate space vehicles. The conclusions reached are: (1) Matrix material such as spray melt can be used without exceeding temperature limits of the matrix. (2) The cost in mills per kw hr electric, of space disposal of fission products is 4, 5, and 28 mills per kw hr for earth escape, solar orbit, and solar escape, respectively. (3) A major factor effecting cost is the earth storage time. Based on a normal operating condition design for solar escape, a storage time of more than sixty years is required to make the space disposal charge less than 10% of the bus-bar electric cost. (4) Based on a 10 year earth storage without further processing, the number of shuttle launches required would exceed one per day.

Rotary orbital suspension culture of embryonic stem cell-derived neural stem/progenitor cells: impact of hydrodynamic culture on aggregate yield, morphology and cell phenotype.

PubMed

Laundos, Tiago L; Silva, Joana; Assunção, Marisa; Quelhas, Pedro; Monteiro, Cátia; Oliveira, Carla; Oliveira, Maria J; Pêgo, Ana P; Amaral, Isabel F

2017-08-01

Embryonic stem (ES)-derived neural stem/progenitor cells (ES-NSPCs) constitute a promising cell source for application in cell therapies for the treatment of central nervous system disorders. In this study, a rotary orbital hydrodynamic culture system was applied to single-cell suspensions of ES-NSPCs, to obtain homogeneously-sized ES-NSPC cellular aggregates (neurospheres). Hydrodynamic culture allowed the formation of ES-NSPC neurospheres with a narrower size distribution than statically cultured neurospheres, increasing orbital speeds leading to smaller-sized neurospheres and higher neurosphere yield. Neurospheres formed under hydrodynamic conditions (72 h at 55 rpm) showed higher cell compaction and comparable percentages of viable, dead, apoptotic and proliferative cells. Further characterization of cellular aggregates provided new insights into the effect of hydrodynamic shear on ES-NSPC behaviour. Rotary neurospheres exhibited reduced protein levels of N-cadherin and β-catenin, and higher deposition of laminin (without impacting fibronectin deposition), matrix metalloproteinase-2 (MMP-2) activity and percentage of neuronal cells. In line with the increased MMP-2 activity levels found, hydrodynamically-cultured neurospheres showed higher outward migration on laminin. Moreover, when cultured in a 3D fibrin hydrogel, rotary neurospheres generated an increased percentage of neuronal cells. In conclusion, the application of a constant orbital speed to single-cell suspensions of ES-NSPCs, besides allowing the formation of homogeneously-sized neurospheres, promoted ES-NSPC differentiation and outward migration, possibly by influencing the expression of cell-cell adhesion molecules and the secretion of proteases/extracellular matrix proteins. These findings are important when establishing the culture conditions needed to obtain uniformly-sized ES-NSPC aggregates, either for use in regenerative therapies or in in vitro platforms for biomaterial development or pharmacological screening. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Exploring one-particle orbitals in large many-body localized systems

NASA Astrophysics Data System (ADS)

Villalonga, Benjamin; Yu, Xiongjie; Luitz, David J.; Clark, Bryan K.

2018-03-01

Strong disorder in interacting quantum systems can give rise to the phenomenon of many-body localization (MBL), which defies thermalization due to the formation of an extensive number of quasilocal integrals of motion. The one-particle operator content of these integrals of motion is related to the one-particle orbitals (OPOs) of the one-particle density matrix and shows a strong signature across the MBL transition as recently pointed out by Bera et al. [Phys. Rev. Lett. 115, 046603 (2015), 10.1103/PhysRevLett.115.046603; Ann. Phys. 529, 1600356 (2017), 10.1002/andp.201600356]. We study the properties of the OPOs of many-body eigenstates of an MBL system in one dimension. Using shift-and-invert MPS, a matrix product state method to target highly excited many-body eigenstates introduced previously [Phys. Rev. Lett. 118, 017201 (2017), 10.1103/PhysRevLett.118.017201], we are able to obtain accurate results for large systems of sizes up to L =64 . We find that the OPOs drawn from eigenstates at different energy densities have high overlap and their occupations are correlated with the energy of the eigenstates. Moreover, the standard deviation of the inverse participation ratio of these orbitals is maximal at the nose of the mobility edge. Also, the OPOs decay exponentially in real space, with a correlation length that increases at low disorder. In addition, we find that the probability distribution of the strength of the large-range coupling constants of the number operators generated by the OPOs approach a log-uniform distribution at strong disorder.

Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method.

PubMed

Graf, Daniel; Beuerle, Matthias; Schurkus, Henry F; Luenser, Arne; Savasci, Gökcen; Ochsenfeld, Christian

2018-05-08

An efficient algorithm for calculating the random phase approximation (RPA) correlation energy is presented that is as accurate as the canonical molecular orbital resolution-of-the-identity RPA (RI-RPA) with the important advantage of an effective linear-scaling behavior (instead of quartic) for large systems due to a formulation in the local atomic orbital space. The high accuracy is achieved by utilizing optimized minimax integration schemes and the local Coulomb metric attenuated by the complementary error function for the RI approximation. The memory bottleneck of former atomic orbital (AO)-RI-RPA implementations ( Schurkus, H. F.; Ochsenfeld, C. J. Chem. Phys. 2016 , 144 , 031101 and Luenser, A.; Schurkus, H. F.; Ochsenfeld, C. J. Chem. Theory Comput. 2017 , 13 , 1647 - 1655 ) is addressed by precontraction of the large 3-center integral matrix with the Cholesky factors of the ground state density reducing the memory requirements of that matrix by a factor of [Formula: see text]. Furthermore, we present a parallel implementation of our method, which not only leads to faster RPA correlation energy calculations but also to a scalable decrease in memory requirements, opening the door for investigations of large molecules even on small- to medium-sized computing clusters. Although it is known that AO methods are highly efficient for extended systems, where sparsity allows for reaching the linear-scaling regime, we show that our work also extends the applicability when considering highly delocalized systems for which no linear scaling can be achieved. As an example, the interlayer distance of two covalent organic framework pore fragments (comprising 384 atoms in total) is analyzed.

Atmospheric lidar co-alignment sensor: flight model electro-optical characterization campaign

NASA Astrophysics Data System (ADS)

Valverde Guijarro, Ángel Luis; Belenguer Dávila, Tomás.; Laguna Hernandez, Hugo; Ramos Zapata, Gonzalo

2017-10-01

Due to the difficulty in studying the upper layer of the troposphere by using ground-based instrumentation, the conception of a space-orbit atmospheric LIDAR (ATLID) becomes necessary. ATLID born in the ESA's EarthCare Programme framework as one of its payloads, being the first instrument of this kind that will be in the Space. ATLID will provide vertical profiles of aerosols and thin clouds, separating the relative contribution of aerosol and molecular scattering to know aerosol optical depth. It operates at a wavelength of 355 nm and has a high spectral resolution receiver and depolarization channel with a vertical resolution up to 100m from ground to an altitude of 20 km and, and up to 500m from 20km to 40km. ATLID measurements will be done from a sun-synchronous orbit at 393 km altitude, and an alignment (co-alignment) sensor (CAS) is revealed as crucial due to the way in which LIDAR analyses the troposphere. As in previous models, INTA has been in charge of part of the ATLID instrument co-alignment sensor (ATLID-CAS) electro-optical characterization campaign. CAS includes a set of optical elements to take part of the useful signal, to direct it onto the memory CCD matrix (MCCD) used for the co-alignment determination, and to focus the selected signal on the MCCD. Several tests have been carried out for a proper electro-optical characterization: CAS line of sight (LoS) determination and stability, point spread function (PSF), absolute response (AbsRes), pixel response non uniformity (PRNU), response linearity (ResLin) and spectral response. In the following lines, a resume of the flight model electrooptical characterization campaign is reported on. In fact, results concerning the protoflight model (CAS PFM) will be summarized. PFM requires flight-level characterization, so most of the previously mentioned tests must be carried out under simulated working conditions, i.e., the vacuum level (around 10-5 mbar) and temperature range (between 50°C and -30°C) that are expected during ATLID Space operation.

Axisymmetric micromechanics of elastic-perfectly plastic fibrous composites under uniaxial tension loading

NASA Technical Reports Server (NTRS)

Lee, Jong-Won; Allen, David H.

1993-01-01

The uniaxial response of a continuous fiber elastic-perfectly plastic composite is modeled herein as a two-element composite cylinder. An axisymmetric analytical micromechanics solution is obtained for the rate-independent elastic-plastic response of the two-element composite cylinder subjected to tensile loading in the fiber direction for the case wherein the core fiber is assumed to be a transversely isotropic elastic-plastic material obeying the Tsai-Hill yield criterion, with yielding simulating fiber failure. The matrix is assumed to be an isotropic elastic-plastic material obeying the Tresca yield criterion. It is found that there are three different circumstances that depend on the fiber and matrix properties: fiber yield, followed by matrix yielding; complete matrix yield, followed by fiber yielding; and partial matrix yield, followed by fiber yielding, followed by complete matrix yield. The order in which these phenomena occur is shown to have a pronounced effect on the predicted uniaxial effective composite response.

Modeling and parameter identification of impulse response matrix of mechanical systems

NASA Astrophysics Data System (ADS)

Bordatchev, Evgueni V.

1998-12-01

A method for studying the problem of modeling, identification and analysis of mechanical system dynamic characteristic in view of the impulse response matrix for the purpose of adaptive control is developed here. Two types of the impulse response matrices are considered: (i) on displacement, which describes the space-coupled relationship between vectors of the force and simulated displacement, which describes the space-coupled relationship between vectors of the force and simulated displacement and (ii) on acceleration, which also describes the space-coupled relationship between the vectors of the force and measured acceleration. The idea of identification consists of: (a) the practical obtaining of the impulse response matrix on acceleration by 'impact-response' technique; (b) the modeling and parameter estimation of the each impulse response function on acceleration through the fundamental representation of the impulse response function on displacement as a sum of the damped sine curves applying linear and non-linear least square methods; (c) simulating the impulse provides the additional possibility to calculate masses, damper and spring constants. The damped natural frequencies are used as a priori information and are found through the standard FFT analysis. The problem of double numerical integration is avoided by taking two derivations of the fundamental dynamic model of a mechanical system as linear combination of the mass-damper-spring subsystems. The identified impulse response matrix on displacement represents the dynamic properties of the mechanical system. From the engineering point of view, this matrix can be also understood as a 'dynamic passport' of the mechanical system and can be used for dynamic certification and analysis of the dynamic quality. In addition, the suggested approach mathematically reproduces amplitude-frequency response matrix in a low-frequency band and on zero frequency. This allows the possibility of determining the matrix of the static stiffness due to dynamic testing over the time of 10- 15 minutes. As a practical example, the dynamic properties in view of the impulse and frequency response matrices of the lathe spindle are obtained, identified and investigated. The developed approach for modeling and parameter identification appears promising for a wide range o industrial applications; for example, rotary systems.

Effect of cubic Dresselhaus interaction on the longitudinal optical conductivity of a spin-orbit coupled system

NASA Astrophysics Data System (ADS)

Cruz, Elmer; López-Bastidas, Catalina; Maytorena, Jesús A.

2018-03-01

We investigate the effect of the oft-neglected cubic terms of the Dresselhaus spin-orbit coupling on the longitudinal current response of a two-dimensional electron gas with both Rashba and linear Dresselhaus interactions. For a quantum well grown in the [001] direction, the changes caused by these nonlinear-in-momentum terms on the absorption spectrum become more notable under SU(2) symmetry conditions, when the Rashba and linear Dresselhaus coupling strengths are tuned to be equal. The longitudinal optical response no longer vanishes then and shows a strong dependence on the direction of the externally applied electric field, giving a signature of the relative size of several spin-orbit contributions. This anisotropic response arises from the nonisotropic splitting of the spin states induced by the interplay of Rashba and Dresselhaus couplings. However, the presence of cubic terms introduces characteristic spectral features and can modify the overall shape of the spectra for some values of the relative sizes of the spin-orbit parameters. We compare this behavior to the case of a sample with [110] crystal orientation which, under conditions of spin-preserving symmetry, has a collinear spin-orbit vector field that leads to vanishing conductivity, even in the presence of cubic terms. In addition to the control through the driven frequency or electrical gating, such a directional aspect of the current response suggests new ways of manipulation and supports the use of interband optics as a sensitive probe of spin-orbit mechanisms in semiconductor spintronics.

Responsibility modulates pain-matrix activation elicited by the expressions of others in pain

PubMed Central

Cui, Fang; Abdelgabar, Abdel-Rahman; Keysers, Christian; Gazzola, Valeria

2015-01-01

Here we examine whether brain responses to dynamic facial expressions of pain are influenced by our responsibility for the observed pain. Participants played a flanker task with a confederate. Whenever either erred, the confederate was seen to receive a noxious shock. Using functional magnetic resonance imaging, we found that regions of the functionally localized pain-matrix of the participants (the anterior insula in particular) were activated most strongly when seeing the confederate receive a noxious shock when only the participant had erred (and hence had full responsibility). When both or only the confederate had erred (i.e. participant's shared or no responsibility), significantly weaker vicarious pain-matrix activations were measured. PMID:25800210

Simulation of the neutron response matrix of an EJ309 liquid scintillator

NASA Astrophysics Data System (ADS)

Bai, Huaiyong; Wang, Zhimin; Zhang, Luyu; Jiang, Haoyu; Lu, Yi; Chen, Jinxiang; Zhang, Guohui

2018-04-01

The neutron response matrix is the basis for measuring the neutron energy spectrum through unfolding the pulse height spectrum detected with a liquid scintillator. Based on the light output of the EJ309 liquid scintillator and the related reaction cross sections, a Monte Carlo code is developed to obtain the neutron response matrix. The effects of the related reactions, the contributions of different number of neutron interactions and the wall effect of the recoil proton are discussed. With the obtained neutron response matrix and the GRAVEL iterative unfolding method, the neutron energy spectra of the 252Cf and the 241AmBe neutron sources are measured, and the results are respectively compared with the theoretical prediction of the 252Cf neutron energy spectrum and the previous results of the 241AmBe neutron energy spectra.

Regional climate and vegetation response to orbital forcing within the mid-Pliocene Warm Period: A study using HadCM3

NASA Astrophysics Data System (ADS)

Prescott, C. L.; Dolan, A. M.; Haywood, A. M.; Hunter, S. J.; Tindall, J. C.

2018-02-01

Regional climate and environmental variability in response to orbital forcing during interglacial events within the mid-Piacenzian (Pliocene) Warm Period (mPWP; 3.264-3.025 Ma) has been rarely studied using climate and vegetation models. Here we use climate and vegetation model simulations to predict changes in regional vegetation patterns in response to orbital forcing for four different interglacial events within the mPWP (Marine Isotope Stages (MIS) G17, K1, KM3 and KM5c). The efficacy of model-predicted changes in regional vegetation is assessed by reference to selected high temporal resolution palaeobotanical studies that are theoretically capable of discerning vegetation patterns for the selected interglacial stages. Annual mean surface air temperatures for the studied interglacials are between 0.4 °C to 0.7 °C higher than a comparable Pliocene experiment using modern orbital parameters. Increased spring/summer and reduced autumn/winter insolation in the Northern Hemisphere during MIS G17, K1 and KM3 enhances seasonality in surface air temperature. The two most robust and notable regional responses to this in vegetation cover occur in North America and continental Eurasia, where forests are replaced by more open-types of vegetation (grasslands and shrubland). In these regions our model results appear to be inconsistent with local palaeobotanical data. The orbitally driven changes in seasonal temperature and precipitation lead to a 30% annual reduction in available deep soil moisture (2.0 m from surface), a critical parameter for forest growth, and subsequent reduction in the geographical coverage of forest-type vegetation; a phenomenon not seen in comparable simulations of Pliocene climate and vegetation run with a modern orbital configuration. Our results demonstrate the importance of examining model performance under a range of realistic orbital forcing scenarios within any defined time interval (e.g. mPWP). Additional orbitally resolved records of regional vegetation are needed to further examine the validity of model-predicted regional climate and vegetation responses in greater detail.

Studies of singlet Rydberg series of LiH derived from Li(nl) + H(1s), with n ≤ 6 and l ≤ 4

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

Gim, Yeongrok; Department of Chemistry, Ajou University, Suwon 443-749; Lee, Chun-Woo, E-mail: clee@ajou.ac.kr

2014-10-14

The 50 singlet states of LiH composed of 49 Rydberg states and one non-Rydberg ionic state derivable from Li(nl) + H(1s), with n ≤ 6 and l ≤ 4, are studied using the multi-reference configuration interaction method combined with the Stuttgart/Köln group's effective core potential/core polarization potential method. Basis functions that can yield energy levels up to the 6g orbital of Li have been developed, and they are used with a huge number of universal Kaufmann basis functions for Rydberg states. The systematics and regularities of the physical properties such as potential energies, quantum defects, permanent dipole moments, transition dipolemore » moments, and nonadiabatic coupling matrix elements of the Rydberg series are studied. The behaviors of potential energy curves and quantum defect curves are explained using the Fermi approximation. The permanent dipole moments of the Rydberg series reveal that they are determined by the sizes of the Rydberg orbitals, which are proportional to n{sup 2}. Interesting mirror relationships of the dipole moments are observed between l-mixed Rydberg series, with the rule Δl = ±1, except for s–d mixing, which is also accompanied by n-mixing. The members of the l-mixed Rydberg series have dipole moments with opposite directions. The first derivatives of the dipole moment curves, which show the charge-transfer component, clearly show not only mirror relationships in terms of direction but also oscillations. The transition dipole moment matrix elements of the Rydberg series are determined by the small-r region, with two consequences. One is that the transition dipole moment matrix elements show n{sup −3/2} dependence. The other is that the magnitudes of the transition dipole moment matrix elements decrease rapidly as l increases.« less

Studies of singlet Rydberg series of LiH derived from Li(nl) + H(1s), with n ≤ 6 and l ≤ 4

NASA Astrophysics Data System (ADS)

Gim, Yeongrok; Lee, Chun-Woo

2014-10-01

The 50 singlet states of LiH composed of 49 Rydberg states and one non-Rydberg ionic state derivable from Li(nl) + H(1s), with n ≤ 6 and l ≤ 4, are studied using the multi-reference configuration interaction method combined with the Stuttgart/Köln group's effective core potential/core polarization potential method. Basis functions that can yield energy levels up to the 6g orbital of Li have been developed, and they are used with a huge number of universal Kaufmann basis functions for Rydberg states. The systematics and regularities of the physical properties such as potential energies, quantum defects, permanent dipole moments, transition dipole moments, and nonadiabatic coupling matrix elements of the Rydberg series are studied. The behaviors of potential energy curves and quantum defect curves are explained using the Fermi approximation. The permanent dipole moments of the Rydberg series reveal that they are determined by the sizes of the Rydberg orbitals, which are proportional to n2. Interesting mirror relationships of the dipole moments are observed between l-mixed Rydberg series, with the rule Δl = ±1, except for s-d mixing, which is also accompanied by n-mixing. The members of the l-mixed Rydberg series have dipole moments with opposite directions. The first derivatives of the dipole moment curves, which show the charge-transfer component, clearly show not only mirror relationships in terms of direction but also oscillations. The transition dipole moment matrix elements of the Rydberg series are determined by the small-r region, with two consequences. One is that the transition dipole moment matrix elements show n-3/2 dependence. The other is that the magnitudes of the transition dipole moment matrix elements decrease rapidly as l increases.

Evaluation of the thin deformable active optics mirror concept

NASA Technical Reports Server (NTRS)

Robertson, H. J.

1972-01-01

The active optics concept using a thin deformable mirror has been successfully demonstrated using a 30 in. diameter, 1/2 in. thick mirror and a 61 point matrix of forces for alignment. Many of the problems associated with the design, fabrication, and launch of large aperture diffraction-limited astronomical telescopes have been resolved and experimental data created that can provide accurate predictions of performance in orbit.

An aggressive primary orbital natural killer/T-cell lymphoma case: poor response to chemotherapy.

PubMed

Marchino, Tizana; Ibáñez, Núria; Prieto, Sebastián; Novelli, Silvana; Szafranska, Justyna; Mozos, Anna; Graell, Xavier; Buil, José A

2014-01-01

Natural killer/T-cell lymphoma (NKTCL) and its presentation with extranodal orbital involvement as a single lesion are extremely rare. The aim of this article was to describe the presentation, diagnosis, and systemic treatment of a primary orbital NKTCL. A 67-year-old Caucasian woman presented with left exophthalmos, pain, periorbital swelling, and limited extrinsic ocular motility. Orbital cellulitis was suspected, but finally orbital biopsy was performed due to no response to initial antibiotic and anti-inflammatory standard treatment. The pathologic diagnosis was NKTCL. Systemic evaluations were negative. CHOP (cyclophosphamide, doxorubicin, vincristine, prednisone) chemotherapy was initiated, but after 2 cycles of treatment, tumoral progression was observed. SMILE (dexamethasone, methotrexate, ifosfamide, L-asparaginase, etoposide) rescue chemotherapy was then administered. Lymphoma progression was inevitable. She died 10 months later. Although more nasal NKTCL cases have been described, the nonnasal primary orbital NKTCL is an uncommon neoplasm with high mortality rate, despite the recent use of more potent chemotherapy regimens.

Thermo- and pH-responsive polymer brushes-grafted gigaporous polystyrene microspheres as a high-speed protein chromatography matrix.

PubMed

Qu, Jian-Bo; Xu, Yu-Liang; Liu, Jun-Yi; Zeng, Jing-Bin; Chen, Yan-Li; Zhou, Wei-Qing; Liu, Jian-Guo

2016-04-08

Dual thermo- and pH-responsive chromatography has been proposed using poly(N-isopropylacrylamide-co-butyl methacrylate-co-N,N-dimethylaminopropyl acrylamide) (P(NIPAM-co-BMA-co-DMAPAAM)) brushes grafted gigaporous polystyrene microspheres (GPM) as matrix. Atom transfer radical polymerization (ATRP) initiator was first coupled onto GPM through Friedel-Crafts acylation with 2-bromoisobutyryl bromide. The dual-responsive polymer brushes were then grafted onto GPM via surface-initiated ATRP. The surface composition, gigaporous structure, protein adsorption and dual-responsive chromatographic properties of the matrix (GPM-P(NIPAM-co-BMA-co-DMAPAAM) were characterized in detail. Results showed that GPM were successfully grafted with thermoresponsive cationic polymer brushes and that the gigaporous structure was well maintained. A column packed with GPM-P(NIPAM-co-BMA-co-DMAPAAM presented low backpressure, good permeability and appreciable thermo-responsibility. By changing pH of the mobile phase and temperature of the column in turn, the column can separate three model proteins at the mobile phase velocity up to 2528cmh(-1). A separation mechanism of this matrix was also proposed. All results indicate that the dual thermo- and pH-responsive chromatography matrix has great potentials in 'green' high-speed protein chromatography. Copyright © 2016 Elsevier B.V. All rights reserved.

Metal-insulator transition in a doubly orbitally degenerate model with correlated hopping

NASA Astrophysics Data System (ADS)

Didukh, L.; Skorenkyy, Yu.; Dovhopyaty, Yu.; Hankevych, V.

2000-03-01

In the present paper, we propose a doubly orbitally degenerate narrow-band model with correlated hopping. The peculiarity of the model is taking into account the matrix element of electron-electron interaction, which describes intersite hoppings of electrons. In particular, this leads to the concentration dependence of the effective hopping integral. The cases of the strong and weak Hund's coupling are considered. By means of a generalized mean-field approximation the single-particle Green function and quasiparticle energy spectrum are calculated. Metal-insulator transition is studied in the model at different integer values of the electron concentration. With the help of the obtained energy spectrum, we find energy gap width and criteria of metal-insulator transition.

Silver-Teflon contamination UV radiation study

NASA Technical Reports Server (NTRS)

Muscari, J. A.

1978-01-01

Silver-Teflon (Ag/FEP) is planned to be used as the thermal control material covering the radiator surfaces on the shuttle orbiter payload bay doors. These radiators require the use of materials that have a very low solar absorptance and a high emittance for heat rejection. However, operationally, materials used on these critical radiator surfaces, such as silver-Teflon, will be exposed to a variety of conditions which include both the natural as well as the induced environments from the Shuttle Orbiter. A complete test facility was assembled, and detailed test procedures and a test matrix were developed. Measurements of low solar absorptance were taken before and after contamination, at intervals during irradiation, and after sample cleaning to fulfill all the requirements.

One year in orbit of the first Geostationary Ocean Colour Imager (GOCI)

NASA Astrophysics Data System (ADS)

Faure, François; Coste, Pierre; Benchetrit, Thierry; Kang, Gm Sil; Kim, Han-dol

2017-11-01

Geostationary Ocean Colour Imager (GOCI) is the first Ocean Colour Imager to operate from a Geostationary Orbit. It was developed by Astrium SAS under KARI contract in about 3 years between mid 2005 and October 2008 and integrated on-board COMS satellite end 2008 aside the COMS Meteo Imager (MI). COMS satellite was launched in June 2010 and the in-orbit commissioning tests were completed in beginning of 2011. The mission is designed to significantly improve ocean observation in complement with low orbit service by providing high frequency coverage. The GOCI is designed to provide multi-spectral data to detect, monitor, quantify, and predict short-term changes of coastal ocean environment for marine science research and application purpose. Target area for the GOCI observation in the COMS satellite covers a large 2500 x 2500 km2 sea area around the Korean Peninsula, with an average Ground sampling distance (GSD) of 500m, corresponding to a NADIR GSD of 360m. The presentation will shortly recall the mission objectives and major instrument requirements, and then present the results of inorbit testing and validations. All functions and in particular the CMOS detector matrix operate nominally. Performances evaluated in orbit (SNR, MTF, etc.) show results above the requirements. Finally, in-orbit calibrations using the sun diffuser provide very satisfactory consistency with the ground characterisation. GOCI is now delivering operational products and proving the interest of Geo observation in the Ocean Colour applications

Pairing tendencies in a two-orbital Hubbard model in one dimension

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

Patel, Niravkumar D.; Nocera, Adriana; Alvarez, Gonzalo

The recent discovery of superconductivity under high pressure in the ladder compound BaFe2S3 has opened a new field of research in iron-based superconductors with focus on quasi-one-dimensional geometries. In this publication, using the density matrix renormalization group technique, we study a two-orbital Hubbard model defined in one-dimensional chains. Our main result is the presence of hole binding tendencies at intermediate Hubbard U repulsion and robust Hund coupling JH / U = 0.25. Binding does not occur either in weak coupling or at very strong coupling. The pair-pair correlations that are dominant near half-filling, or of similar strength as the chargemore » and spin correlation channels, involve hole-pair operators that are spin singlets, use nearest-neighbor sites, and employ different orbitals for each hole. As a result, the Hund coupling strength, presence of robust magnetic moments, and antiferromagnetic correlations among them are important for the binding tendencies found here.« less

Processing of oil palm empty fruit bunch as filler material of polymer recycles

NASA Astrophysics Data System (ADS)

Saepulloh, D. R.; Nikmatin, S.; Hardhienata, H.

2017-05-01

Oil palm empty fruit bunches (OPEFB) is waste from crude palm oil (CPO) processing plants. This research aims to process OPEFB to be a reinforcement polymer recycle with the mechanical milling method and identify each establishment molecular with the orbital hybridization theory. OPEFB fibers were synthesized using a mechanical milling until the size shortfiber and microfiber. Then do the biocomposite granular synthesis with single screw extruder. TAPPI chemical test shows levels of α-cellulose fibers amounted 41.68%. Based on density, the most optimum composition contained in the filler amounted 15% with the size is the microfiber. The test results of morphology with SEM showed deployment of filler OPEFB fiber is fairly equitable distributed. Regarding the molecular interaction between matrix with OPEFB fiber, described by the theory of orbital hybridization. But the explanation establishment of the bond for more complex molecules likes this from the side of the molecular orbital theory is necessary complete information of the hybrid levels.

Formation of unprecedented actinidecarbon triple bonds in uranium methylidyne molecules

PubMed Central

Lyon, Jonathan T.; Hu, Han-Shi; Andrews, Lester; Li, Jun

2007-01-01

Chemistry of the actinide elements represents a challenging yet vital scientific frontier. Development of actinide chemistry requires fundamental understanding of the relative roles of actinide valence-region orbitals and the nature of their chemical bonding. We report here an experimental and theoretical investigation of the uranium methylidyne molecules X3UCH (X = F, Cl, Br), F2ClUCH, and F3UCF formed through reactions of laser-ablated uranium atoms and trihalomethanes or carbon tetrafluoride in excess argon. By using matrix infrared spectroscopy and relativistic quantum chemistry calculations, we have shown that these actinide complexes possess relatively strong UC triple bonds between the U 6d-5f hybrid orbitals and carbon 2s-2p orbitals. Electron-withdrawing ligands are critical in stabilizing the U(VI) oxidation state and sustaining the formation of uranium multiple bonds. These unique UC-bearing molecules are examples of the long-sought actinide-alkylidynes. This discovery opens the door to the rational synthesis of triple-bonded actinidecarbon compounds. PMID:18024591

Photophysics of a coumarin based Schiff base in solvents of varying polarities

NASA Astrophysics Data System (ADS)

Ghosh, Saptarshi; Roy, Nayan; Singh, T. Sanjoy; Chattopadhyay, Nitin

2018-01-01

The present work reports detailed photophysics of a coumarin based Schiff base, namely, (E)-7-(((8-hydroxyquinolin-2-yl)methylene)amino)-4-methyl-2H-chromen-2-one (HMC) in different solvents of varying polarity exploiting steady state absorption, fluorescence and time resolved fluorescence spectroscopy. The dominant photophysical features of HMC are discussed in terms of emission from an intramolecular charge transfer (ICT) excited state. Molecular orbital (MO) diagrams as obtained from DFT based computational analysis confirms the occurrence of charge transfer from 8‧-hydroxy quinoline moiety of the molecule to the coumarin part. The notable difference in the photophysical response of HMC from its analogous coumarin (C480) lies in a lower magnitude of fluorescence quantum yield of the former, particularly in the solvents of low polarity, which is rationalized by considering the higher rate of non-radiative decay of HMC in apolar solvents. Phosphorescence emission as well as phosphorescence lifetime of HMC has also been reported in 77 K frozen matrix.

The Gravity Field, Orientation, and Ephemeris of Mercury from MESSENGER Observations After Three Years in Orbit

NASA Technical Reports Server (NTRS)

Mazarico, Erwan M.; Genova, Antonio; Goossens, Sander; Lemoine, Gregory; Neumann, Gregory A.; Zuber, Maria T.; Smith, David E.; Solomon, Sean C.

2014-01-01

We have analyzed three years of radio tracking data from the MESSENGER spacecraft in orbit around Mercury and determined the gravity field, planetary orientation, and ephemeris of the innermost planet. With improvements in spatial coverage, force modeling, and data weighting, we refined an earlier global gravity field both in quality and resolution, and we present here a spherical harmonic solution to degree and order 50. In this field, termed HgM005, uncertainties in low-degree coefficients are reduced by an order of magnitude relative to the earlier global field, and we obtained a preliminary value of the tidal Love number k(sub 2) of 0.451+/-0.014. We also estimated Mercury's pole position, and we obtained an obliquity value of 2.06 +/- 0.16 arcmin, in good agreement with analysis of Earth-based radar observations. From our updated rotation period (58.646146 +/- 0.000011 days) and Mercury ephemeris, we verified experimentally the planet's 3: 2 spin-orbit resonance to greater accuracy than previously possible. We present a detailed analysis of the HgM005 covariance matrix, and we describe some near-circular frozen orbits around Mercury that could be advantageous for future exploration.

First and second energy derivative analyses for open-shell self-consistent field wavefunctions

NASA Astrophysics Data System (ADS)

Yamaguchi, Yukio; Schaefer, Henry F., III; Frenking, Gernot

A study of first and second derivatives of the orbital, electronic, nuclear and total energies for the self-consistent field (SCF) wavefunction has been applied to general open-shell SCF systems. The diagonal elements of the Lagrangian matrix for the general open-shell SCF wavefunction are adapted as the 'oŕbital' energies. The first and second derivatives of the orbital energies in terms of the normal coordinates are determined via the finite difference method, while those of the electronic, nuclear and total energies are obtained by analytical techniques. Using three low lying states of the CH2 and H2CO molecules as examples, it is demonstrated that the derivatives of the SCF energetic quantities with respect to the normal coordinates provide useful chemical information concerning the respective molecular structures and reactivities. The conventional concept of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) has been extended to the molecular vibrational motion, and the terminology of vibrationally active MOs (va-MOs), va-HOMO and va-LUMO has been introduced for each normal coordinate. The energy derivative analysis method may be used as a powerful semi-quantitative modelin understanding and interpreting various chemical phenomena.

Uncertainty of relative sensitivity factors in glow discharge mass spectrometry

NASA Astrophysics Data System (ADS)

Meija, Juris; Methven, Brad; Sturgeon, Ralph E.

2017-10-01

The concept of the relative sensitivity factors required for the correction of the measured ion beam ratios in pin-cell glow discharge mass spectrometry is examined in detail. We propose a data-driven model for predicting the relative response factors, which relies on a non-linear least squares adjustment and analyte/matrix interchangeability phenomena. The model provides a self-consistent set of response factors for any analyte/matrix combination of any element that appears as either an analyte or matrix in at least one known response factor.

One-electron versus electron-electron interaction contributions to the spin-spin coupling mechanism in nuclear magnetic resonance spectroscopy: Analysis of basic electronic effects

NASA Astrophysics Data System (ADS)

Gräfenstein, Jürgen; Cremer, Dieter

2004-12-01

For the first time, the nuclear magnetic resonance (NMR) spin-spin coupling mechanism is decomposed into one-electron and electron-electron interaction contributions to demonstrate that spin-information transport between different orbitals is not exclusively an electron-exchange phenomenon. This is done using coupled perturbed density-functional theory in conjunction with the recently developed J-OC-PSP [=J-OC-OC-PSP: Decomposition of J into orbital contributions using orbital currents and partial spin polarization)] method. One-orbital contributions comprise Ramsey response and self-exchange effects and the two-orbital contributions describe first-order delocalization and steric exchange. The two-orbital effects can be characterized as external orbital, echo, and spin transport contributions. A relationship of these electronic effects to zeroth-order orbital theory is demonstrated and their sign and magnitude predicted using simple models and graphical representations of first order orbitals. In the case of methane the two NMR spin-spin coupling constants result from totally different Fermi contact coupling mechanisms. 1J(C,H) is the result of the Ramsey response and the self-exchange of the bond orbital diminished by external first-order delocalization external one-orbital effects whereas 2J(H,H) spin-spin coupling is almost exclusively mitigated by a two-orbital steric exchange effect. From this analysis, a series of prediction can be made how geometrical deformations, electron lone pairs, and substituent effects lead to a change in the values of 1J(C,H) and 2J(H,H), respectively, for hydrocarbons.

Quantum non-Abelian hydrodynamics: Anyonic or spin-orbital entangled liquids, nonunitarity of scattering matrix and charge fractionalization

NASA Astrophysics Data System (ADS)

Pareek, Tribhuvan Prasad

2015-09-01

In this article, we develop an exact (nonadiabatic, nonperturbative) density matrix scattering theory for a two component quantum liquid which interacts or scatters off from a generic spin-dependent quantum potential. The generic spin dependent quantum potential [Eq. (1)] is a matrix potential, hence, adiabaticity criterion is ill-defined. Therefore the full matrix potential should be treated nonadiabatically. We succeed in doing so using the notion of vectorial matrices which allows us to obtain an exact analytical expression for the scattered density matrix (SDM), ϱsc [Eq. (30)]. We find that the number or charge density in scattered fluid, Tr(ϱsc), expressions in Eqs. (32) depends on nontrivial quantum interference coefficients, Qα β 0ijk, which arises due to quantum interference between spin-independent and spin-dependent scattering amplitudes and among spin-dependent scattering amplitudes. Further it is shown that Tr(ϱsc) can be expressed in a compact form [Eq. (39)] where the effect of quantum interference coefficients can be included using a vector Qαβ, which allows us to define a vector order parameterQ. Since the number density is obtained using an exact scattered density matrix, therefore, we do not need to prove that Q is non-zero. However, for sake of completeness, we make detailed mathematical analysis for the conditions under which the vector order parameterQ would be zero or nonzero. We find that in presence of spin-dependent interaction the vector order parameterQ is necessarily nonzero and is related to the commutator and anti-commutator of scattering matrix S with its dagger S† [Eq. (78)]. It is further shown that Q≠0, implies four physically equivalent conditions,i.e., spin-orbital entanglement is nonzero, non-Abelian scattering phase, i.e., matrices, scattering matrix is nonunitary and the broken time reversal symmetry for SDM. This also implies that quasi particle excitation are anyonic in nature, hence, charge fractionalization is a natural consequence. This aspect has also been discussed from the perspective of number or charge density conservation, which implies i.e., Tr(ϱ} sc) = Tr(ϱin). On the other hand Q = 0 turns out to be a mathematically forced unphysical solution in presence of spin-dependent potential or scattering which is equivalent to Abelian hydrodynamics, unitary scattering matrix, absence of spin-space entanglement and preserved time reversal symmetry. We have formulated the theory using mesoscopic language, specifically, we have considered two terminal systems connected to spin-dependent scattering region, which is equivalent to having two potential wells separated by a generic spin-dependent potential barrier. The formulation using mesoscopic language is practically useful because it leads directly to the measured quantities such as conductance and spin-polarization density in the leads, however, the presented formulation is not limited to the mesoscopic system only, its generality has been stressed at various places in this article.

The multifacet graphically contracted function method. I. Formulation and implementation

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

Shepard, Ron; Brozell, Scott R.; Gidofalvi, Gergely

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that bothmore » the energy and the gradient computation scale as O(N{sup 2}n{sup 4}) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N{sub 2} dissociation, cubic H{sub 8} dissociation, the symmetric dissociation of H{sub 2}O, and the insertion of Be into H{sub 2}. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.« less

Efficacy of Vismodegib (Erivedge) for Basal Cell Carcinoma Involving the Orbit and Periocular Area.

PubMed

Demirci, Hakan; Worden, Francis; Nelson, Christine C; Elner, Victor M; Kahana, Alon

2015-01-01

Evaluate the effectiveness of vismodegib in the management of basal cell carcinoma with orbital extension and/or extensive periocular involvement. Retrospective chart review of 6 consecutive patients with biopsy-proven orbital basal cell carcinoma and 2 additional patients with extensive periocular basal cell carcinoma who were treated with oral vismodegib (150 mg/day) was performed. Basal cell carcinoma extended in the orbit in 6 of 8 patients (involving orbital bones in 1 patient), and 2 of 8 patients had extensive periocular involvement (1 with basal cell nevus syndrome). Vismodegib therapy was the only treatment in 6 patients, off-label neoadjuvant in 1 patient, and adjuvant treatment in 1 patient. Orbital tumors in all 4 patients who received vismodegib as sole treatment showed partial response with a mean 83% shrinkage in tumor size after a median of 7 months of therapy. In the 2 patients receiving vismodegib as neoadjuvant or adjuvant therapies, there was complete response after a median of 7 months of therapy and no evidence of clinical recurrence after discontinuing therapy for a median of 15 months. The 2 patients with extensive periocular involvement experienced complete clinical response after a median 14 months of treatment. During treatment, the most common side effects were muscle spasm (75%) followed by alopecia (50%), dysgeusia (25%), dysosmia, and episodes of diarrhea and constipation (13%). Basal cell carcinoma with orbital extension and extensive periocular involvement responds to vismodegib therapy. The long-term prognosis remains unknown, and additional prospective studies are indicated.

A Study of Influencing Factors on the Tensile Response of a Titanium Matrix Composite With Weak Interfacial Bonding

NASA Technical Reports Server (NTRS)

Goldberg, Robert K.; Arnold, Steven M.

2000-01-01

The generalized method of cells micromechanics model is utilized to analyze the tensile stress-strain response of a representative titanium matrix composite with weak interfacial bonding. The fiber/matrix interface is modeled through application of a displacement discontinuity between the fiber and matrix once a critical debonding stress has been exceeded. Unidirectional composites with loading parallel and perpendicular to the fibers are examined, as well as a cross-ply laminate. For each of the laminates studied, analytically obtained results are compared to experimental data. The application of residual stresses through a cool-down process was found to have a significant effect on the tensile response. For the unidirectional laminate with loading applied perpendicular to the fibers, fiber packing and fiber shape were shown to have a significant effect on the predicted tensile response. Furthermore, the interface was characterized through the use of semi-emperical parameters including an interfacial compliance and a "debond stress;" defined as the stress level across the interface which activates fiber/matrix debonding. The results in this paper demonstrate that if architectural factors are correctly accounted for and the interface is appropriately characterized, the macro-level composite behavior can be correctly predicted without modifying any of the fiber or matrix constituent properties.

Inelastic response of metal matrix composites under biaxial loading

NASA Technical Reports Server (NTRS)

Lissenden, C. J.; Mirzadeh, F.; Pindera, M.-J.; Herakovich, C. T.

1991-01-01

Theoretical predictions and experimental results were obtained for inelastic response of unidirectional and angle ply composite tubes subjected to axial and torsional loading. The composite material consist of silicon carbide fibers in a titanium alloy matrix. This material is known to be susceptible to fiber matrix interfacial damage. A method to distinguish between matrix yielding and fiber matrix interfacial damage is suggested. Biaxial tests were conducted on the two different layup configurations using an MTS Axial/Torsional load frame with a PC based data acquisition system. The experimentally determined elastic moduli of the SiC/Ti system are compared with those predicted by a micromechanics model. The test results indicate that fiber matrix interfacial damage occurs at relatively low load levels and is a local phenomenon. The micromechanics model used is the method of cells originally proposed by Aboudi. Finite element models using the ABACUS finite element program were used to study end effects and fixture specimen interactions. The results to date have shown good correlation between theory and experiment for response prior to damage initiation.

Manipulating femtosecond spin-orbit torques with laser pulse sequences to control magnetic memory states and ringing

NASA Astrophysics Data System (ADS)

Lingos, P. C.; Wang, J.; Perakis, I. E.

2015-05-01

Femtosecond (fs) coherent control of collective order parameters is important for nonequilibrium phase dynamics in correlated materials. Here, we propose such control of ferromagnetic order based on using nonadiabatic optical manipulation of electron-hole (e -h ) photoexcitations to create fs carrier-spin pulses with controllable direction and time profile. These spin pulses are generated due to the time-reversal symmetry breaking arising from nonperturbative spin-orbit and magnetic exchange couplings of coherent photocarriers. By tuning the nonthermal populations of exchange-split, spin-orbit-coupled semiconductor band states, we can excite fs spin-orbit torques that control complex magnetization pathways between multiple magnetic memory states. We calculate the laser-induced fs magnetic anisotropy in the time domain by using density matrix equations of motion rather than the quasiequilibrium free energy. By comparing to pump-probe experiments, we identify a "sudden" out-of-plane magnetization canting displaying fs magnetic hysteresis, which agrees with switchings measured by the static Hall magnetoresistivity. This fs transverse spin-canting switches direction with magnetic state and laser frequency, which distinguishes it from the longitudinal nonlinear optical and demagnetization effects. We propose that sequences of clockwise or counterclockwise fs spin-orbit torques, photoexcited by shaping two-color laser-pulse sequences analogous to multidimensional nuclear magnetic resonance (NMR) spectroscopy, can be used to timely suppress or enhance magnetic ringing and switching rotation in magnetic memories.

Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques

DOE PAGES

Liu, Guangkun; Kaushal, Nitin; Liu, Shaozhi; ...

2016-06-24

A recently introduced one-dimensional three-orbital Hubbard model displays orbital-selective Mott phases with exotic spin arrangements such as spin block states [J. Rincón et al., Phys. Rev. Lett. 112, 106405 (2014)]. In this paper we show that the constrained-path quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital one-dimensional model, paving the way to future CPQMC studies in systems with more challenging geometries, such as ladders and planes. The success of this approach relies on using the Hartree-Fock technique to prepare the trial states needed in CPQMC. In addition, we study a simplified version of themore » model where the pair-hopping term is neglected and the Hund coupling is restricted to its Ising component. The corresponding phase diagrams are shown to be only mildly affected by the absence of these technically difficult-to-implement terms. This is confirmed by additional density matrix renormalization group and determinant quantum Monte Carlo calculations carried out for the same simplified model, with the latter displaying only mild fermion sign problems. Lastly, we conclude that these methods are able to capture quantitatively the rich physics of the several orbital-selective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regime in higher dimensions, beyond static or dynamic mean-field approximations.« less

Liquid Nitrogen Zero Boiloff Testing

NASA Technical Reports Server (NTRS)

Plachta, David; Feller, Jeffrey; Johnson, Wesley; Robinson, Craig

2017-01-01

Cryogenic propellants such as liquid hydrogen (LH2) and liquid oxygen (LO2) are a part of NASAs future space exploration due to their high specific impulse for rocket motors of upper stages suitable for transporting 10s to 100s of metric tons of payload mass to destinations outside of low earth orbit and for their return. However, the low storage temperatures of LH2 and LO2 cause substantial boil-off losses for missions with durations greater than several months. These losses can be eliminated by incorporating high performance cryocooler technology to intercept heat load to the propellant tanks and modulating the cryocooler to control tank pressure. The active thermal control technology being developed by NASA is the reverse turbo-Brayton cycle cryocooler and its integration to the propellant tank through a distributed cooling tubing network coupled to the tank wall. This configuration was recently tested at NASA Glenn Research Center, in a vacuum chamber and cryo-shroud that simulated the essential thermal aspects of low Earth orbit, its vacuum and temperature. Testing consisted of three passive tests with the active cryo-cooler system off, and 7 active tests, with the cryocooler powered up. The test matrix included zero boil-off tests performed at 90 full and 25 full, and several demonstrations at excess cooling capacity and reduced cooling capacity. From this, the tank pressure response with varied cryocooler power inputs was determined. This test series established that the active cooling system integrated with the propellant tank eliminated boil-off and robustly controlled tank pressure.

Zero Boil-Off System Testing

NASA Technical Reports Server (NTRS)

Plachta, David W.; Johnson, Wesley L.; Feller, Jeffrey R.

2015-01-01

Cryogenic propellants such as liquid hydrogen (LH2) and liquid oxygen (LO2) are a part of NASA's future space exploration due to their high specific impulse for rocket motors of upper stages suitable for transporting 10s to 100s of metric tons of payload mass to destinations outside of low earth orbit and for their return. However, the low storage temperatures of LH2 and LO2 cause substantial boil-off losses for missions with durations greater than several months. These losses can be eliminated by incorporating high performance cryocooler technology to intercept heat load to the propellant tanks and modulating the cryocooler to control tank pressure. The active thermal control technology being developed by NASA is the reverse turbo-Brayton cycle cryocooler and its integration to the propellant tank through a distributed cooling tubing network coupled to the tank wall. This configuration was recently tested at NASA Glenn Research Center, in a vacuum chamber and cryoshroud that simulated the essential thermal aspects of low Earth orbit, its vacuum and temperature. Testing consisted of three passive tests with the active cryocooler system off, and 7 active tests, with the cryocooler powered up. The test matrix included zero boil-off tests performed at 90 full and 25 full, and several demonstrations at excess cooling capacity and reduced cooling capacity. From this, the tank pressure response with varied cryocooler power inputs was determined. This test series established that the active cooling system integrated with the propellant tank eliminated boil-off and robustly controlled tank pressure.

Obtaining high-energy responses of nonlinear piezoelectric energy harvester by voltage impulse perturbations

NASA Astrophysics Data System (ADS)

Lan, Chunbo; Tang, Lihua; Qin, Weiyang

2017-07-01

Nonlinear energy harvesters have attracted wide research attentions to achieve broadband performances in recent years. Nonlinear structures have multiple solutions in certain frequency region that contains high-energy and low-energy orbits. It is effectively the frequency region of capturing a high-energy orbit that determines the broadband performance. Thus, maintaining large-amplitude high-energy-orbit oscillations is highly desired. In this paper, a voltage impulse perturbation approach based on negative resistance is applied to trigger high-energy-orbit responses of piezoelectric nonlinear energy harvesters. First, the mechanism of the voltage impulse perturbation and the implementation of the synthetic negative resistance circuit are discussed in detail. Subsequently, numerical simulation and experiment are conducted and the results demonstrate that the high-energy-orbit oscillations can be triggered by the voltage impulse perturbation method for both monostable and bistable configurations given various scenarios. It is revealed that the perturbation levels required to trigger and maintain high-energy-orbit oscillations are different for various excitation frequencies in the region where multiple solutions exist. The higher gain in voltage output when high-energy-orbit oscillations are captured is accompanied with the demand of a higher voltage impulse perturbation level.

Fundamentals of the orbit and response for TianQin

NASA Astrophysics Data System (ADS)

Hu, Xin-Chun; Li, Xiao-Hong; Wang, Yan; Feng, Wen-Fan; Zhou, Ming-Yue; Hu, Yi-Ming; Hu, Shou-Cun; Mei, Jian-Wei; Shao, Cheng-Gang

2018-05-01

TianQin is a space-based laser interferometric gravitational wave detector aimed at detecting gravitational waves at low frequencies (0.1 mHz–1 Hz). It is formed by three identical drag-free spacecrafts in an equilateral triangular constellation orbiting around the Earth. The distance between each pair of spacecrafts is approximately 1.7 × 105 ~km . The spacecrafts are interconnected by infrared laser beams forming up to three Michelson-type interferometers. The detailed mission design and the study of science objectives for the TianQin project depend crucially on the orbit and the response of the detector. In this paper, we provide the analytic expressions for the coordinates of the orbit for each spacecraft in the heliocentric-ecliptic coordinate system to the leading orders. This enables a sufficiently accurate study of science objectives and data analysis, and serves as a first step to further orbit design and optimization. We calculate the response of a single Michelson detector to plane gravitational waves in arbitrary waveform which is valid in the full range of the sensitive frequencies. It is then used to generate the more realistic sensitivity curve of TianQin. We apply this model on a reference white-dwarf binary as a proof of principle.

Fabrication of graphite/epoxy cases for orbit insertion motors

NASA Technical Reports Server (NTRS)

Schmidt, W. W.

1973-01-01

The fabrication procedures are described for filament-wound rocket motor cases, approximately 26.25 inches long by 25.50 inches diameter, utilizing graphite fibers. The process utilized prepreg tape which consists of Fortafil 4-R fibers in the E-759 epoxy resin matrix. This fabrication effect demonstrated an ability to fabricate high quality graphite/epoxy rocket motor cases in the 26.25 inch by 25.50 inch size range.

(99m)Tc-HYNIC-TOC scintigraphy in evaluation of active Graves' ophthalmopathy (GO).

PubMed

Sun, Hua; Jiang, Xu-Feng; Wang, Shu; Chen, Hao-Yan; Sun, Jiao; Li, Pei-Yong; Ning, Guang; Zhao, Yong-Ju

2007-06-01

A promising radiopharmaceutical (99m)Tc-HYNIC-TOC ((99m)Tc-HYNIC-Octreotide) can be applied for somatostatin receptor scintigraphy with the potential to replace Indium-111 labeled somatostatin analogus. Here we evaluate whether orbital (99m)Tc-HYNIC-TOC scintigraphy can be used as a Graves' ophthalmopathy (GO) activity parameter to predict the retrobulbar irradiation response. Orbital (99m)Tc-HYNIC-TOC scintigraphy was performed on 14 consecutive patients demonstrating moderated to severe Graves' ophthalmopathy. The patients were treated with retrobulbar irradiation following the octreoscan and the response to this therapy was assessed at 3 months after the start of treatment. The orbital (99m)Tc-HYNIC-TOC uptake was calculated to assess the effects of treatment. Among the 14 GO patients, eight (57.1%) responded to retrobulbar radiotherapy; six (42.9%) showed no change. We compared the eight responders and six non-responders in terms of orbital (99m)Tc-HYNIC-TOC uptake, using the orbital/occipital ratio. On the 4-h (99m)Tc-HYNIC-TOC scintigraphy, responders had a higher orbital/occipital uptake ratio than the no-responders (P = 0.001). A significant correlation was found between the orbital/occipital ratio and the clinical activity score (CAS) (P = 0.034). The Receiving-Operator-Characteristic curve showed the best threshold for discriminating active and inactive disease was 1.40 (sensitivity, 100%; specificity, 83.3%). In the responders group, all these eight patients had positive scintigraphy. While there were five patients who had negative scintigraphy in the non-responders group. Orbital (99m)Tc-HYNIC-TOC scintigraphy can be a useful method for the estimation of disease activity and prediction the response to subsequent radiotherapy in GO patient. And the patients with positive octreoscan were more likely to respond to irradiation.

Multiplexed Cassegrain Reflector Antenna for Simultaneous Generation of Three Orbital Angular Momentum (OAM) Modes

PubMed Central

Byun, Woo Jin; Kim, Kwang Seon; Kim, Bong Su; Lee, Young Seung; Song, Myung Sun; Choi, Hyung Do; Cho, Yong Heui

2016-01-01

A multiplexed Cassegrain reflector antenna with a 2 × 2 open-ended rectangular waveguide (OERW) matrix feed and an orbital angular momentum (OAM) mode mux is proposed for the simultaneous generation of three OAM modes (l = 0, ±1). The OAM mode mux (OMM) was designed using sequential combinations of quadrature hybrids, crossovers, and phase shifters to multiplex and demultiplex three OAM modes at the same time. The 2 × 2 OERW matrix feed and the OMM were separately measured and their performances were verified according to proposed theories. A near-field antenna measurement for a multiplexed Cassegrain reflector antenna was conducted to obtain the far-field magnitude and phase patterns around polar elevation angle θ and azimuthal angle ϕ, thus confirming that our antenna can produce three OAM modes simultaneously. We also measured the communication link characteristics of two identical multiplexed antennas. The measurement results show that the channel isolation of three OAM modes is more than 12.7 [dB] and 17 [dB] for fixed and compensated receiver positions, respectively, indicating that the proposed antenna system can be used for independent communication links with the same frequency and polarisation. PMID:27252079

Electron Impact Exciation of Fe IX

NASA Astrophysics Data System (ADS)

Tayal, Swaraj; Zatsarinny, Oleg

2015-05-01

Transition probabilities and electron impact excitation collision strengths and rates for astrophysically important extreme ultraviolet lines of Fe IX are calculated. The 322 fine-structure levels of the 3s2 3p6 , 3s2 3p5 3 d , 3 s 3p6 3 d , 3s2 3p5 4 s , and 3s2 3p4 3d2 configurations are included in our calculations. The collision strengths have been calculated using the B-spline Breit-Pauli R-matrix method for all fine-structure transitions among the 322 levels. The mass, Darwin, and spin-orbit relativistic effects are included in the Breit-Pauli Hamiltonian in the scattering calculation. The one-body and two-body relativistic operators are included in the multi-configuration Hartree-Fock calculations of transition probabilities. Several sets of non-orthogonal spectroscopic and correlation radial orbitals are used to obtain accurate description of Fe IX levels and to represent the scattering functions. The calculated excitation energies are in very good agreement with experiment and represents an improvement over the previous calculations. The present collision strengths show reasonable agreement with the previously available R-matrix and distorted-wave calculations. This research is supported by NASA grant from the Solar and Heliophysics Program.

Plastic scintillator with effective pulse shape discrimination for neutron and gamma detection

DOEpatents

Zaitseva, Natalia P.; Carman, M Leslie; Cherepy, Nerine; Glenn, Andrew M.; Hamel, Sebastien; Payne, Stephen A.; Rupert, Benjamin L.

2016-04-12

In one embodiment, a scintillator material includes a polymer matrix; and a primary dye in the polymer matrix, the primary dye being a fluorescent dye, the primary dye being present in an amount of 5 wt % or more; wherein the scintillator material exhibits an optical response signature for neutrons that is different than an optical response signature for gamma rays. In another embodiment, a scintillator material includes a polymer matrix; and a primary dye in the polymer matrix, the primary dye being a fluorescent dye, the primary dye being present in an amount greater than 10 wt %.

Matrix Failure Modes and Effects Analysis as a Knowledge Base for a Real Time Automated Diagnosis Expert System

NASA Technical Reports Server (NTRS)

Herrin, Stephanie; Iverson, David; Spukovska, Lilly; Souza, Kenneth A. (Technical Monitor)

1994-01-01

Failure Modes and Effects Analysis contain a wealth of information that can be used to create the knowledge base required for building automated diagnostic Expert systems. A real time monitoring and diagnosis expert system based on an actual NASA project's matrix failure modes and effects analysis was developed. This Expert system Was developed at NASA Ames Research Center. This system was first used as a case study to monitor the Research Animal Holding Facility (RAHF), a Space Shuttle payload that is used to house and monitor animals in orbit so the effects of space flight and microgravity can be studied. The techniques developed for the RAHF monitoring and diagnosis Expert system are general enough to be used for monitoring and diagnosis of a variety of other systems that undergo a Matrix FMEA. This automated diagnosis system was successfully used on-line and validated on the Space Shuttle flight STS-58, mission SLS-2 in October 1993.

Rolling Element Bearing Stiffness Matrix Determination (Presentation)

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

Guo, Y.; Parker, R.

2014-01-01

Current theoretical bearing models differ in their stiffness estimates because of different model assumptions. In this study, a finite element/contact mechanics model is developed for rolling element bearings with the focus of obtaining accurate bearing stiffness for a wide range of bearing types and parameters. A combined surface integral and finite element method is used to solve for the contact mechanics between the rolling elements and races. This model captures the time-dependent characteristics of the bearing contact due to the orbital motion of the rolling elements. A numerical method is developed to determine the full bearing stiffness matrix corresponding tomore » two radial, one axial, and two angular coordinates; the rotation about the shaft axis is free by design. This proposed stiffness determination method is validated against experiments in the literature and compared to existing analytical models and widely used advanced computational methods. The fully-populated stiffness matrix demonstrates the coupling between bearing radial, axial, and tilting bearing deflections.« less

Efficient Brownian Dynamics of rigid colloids in linear flow fields based on the grand mobility matrix

NASA Astrophysics Data System (ADS)

Palanisamy, Duraivelan; den Otter, Wouter K.

2018-05-01

We present an efficient general method to simulate in the Stokesian limit the coupled translational and rotational dynamics of arbitrarily shaped colloids subject to external potential forces and torques, linear flow fields, and Brownian motion. The colloid's surface is represented by a collection of spherical primary particles. The hydrodynamic interactions between these particles, here approximated at the Rotne-Prager-Yamakawa level, are evaluated only once to generate the body's (11 × 11) grand mobility matrix. The constancy of this matrix in the body frame, combined with the convenient properties of quaternions in rotational Brownian Dynamics, enables an efficient simulation of the body's motion. Simulations in quiescent fluids yield correct translational and rotational diffusion behaviour and sample Boltzmann's equilibrium distribution. Simulations of ellipsoids and spherical caps under shear, in the absence of thermal fluctuations, yield periodic orbits in excellent agreement with the theories by Jeffery and Dorrepaal. The time-varying stress tensors provide the Einstein coefficient and viscosity of dilute suspensions of these bodies.

Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

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

Schiffmann, Florian; VandeVondele, Joost, E-mail: Joost.VandeVondele@mat.ethz.ch

2015-06-28

We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling’s iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filteringmore » small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step.« less

Rectangular rotation of spherical harmonic expansion of arbitrary high degree and order

NASA Astrophysics Data System (ADS)

Fukushima, Toshio

2017-08-01

In order to move the polar singularity of arbitrary spherical harmonic expansion to a point on the equator, we rotate the expansion around the y-axis by 90° such that the x-axis becomes a new pole. The expansion coefficients are transformed by multiplying a special value of Wigner D-matrix and a normalization factor. The transformation matrix is unchanged whether the coefficients are 4 π fully normalized or Schmidt quasi-normalized. The matrix is recursively computed by the so-called X-number formulation (Fukushima in J Geodesy 86: 271-285, 2012a). As an example, we obtained 2190× 2190 coefficients of the rectangular rotated spherical harmonic expansion of EGM2008. A proper combination of the original and the rotated expansions will be useful in (i) integrating the polar orbits of artificial satellites precisely and (ii) synthesizing/analyzing the gravitational/geomagnetic potentials and their derivatives accurately in the high latitude regions including the arctic and antarctic area.

Effect of Numerical Error on Gravity Field Estimation for GRACE and Future Gravity Missions

NASA Astrophysics Data System (ADS)

McCullough, Christopher; Bettadpur, Srinivas

2015-04-01

In recent decades, gravity field determination from low Earth orbiting satellites, such as the Gravity Recovery and Climate Experiment (GRACE), has become increasingly more effective due to the incorporation of high accuracy measurement devices. Since instrumentation quality will only increase in the near future and the gravity field determination process is computationally and numerically intensive, numerical error from the use of double precision arithmetic will eventually become a prominent error source. While using double-extended or quadruple precision arithmetic will reduce these errors, the numerical limitations of current orbit determination algorithms and processes must be accurately identified and quantified in order to adequately inform the science data processing techniques of future gravity missions. The most obvious numerical limitation in the orbit determination process is evident in the comparison of measured observables with computed values, derived from mathematical models relating the satellites' numerically integrated state to the observable. Significant error in the computed trajectory will corrupt this comparison and induce error in the least squares solution of the gravitational field. In addition, errors in the numerically computed trajectory propagate into the evaluation of the mathematical measurement model's partial derivatives. These errors amalgamate in turn with numerical error from the computation of the state transition matrix, computed using the variational equations of motion, in the least squares mapping matrix. Finally, the solution of the linearized least squares system, computed using a QR factorization, is also susceptible to numerical error. Certain interesting combinations of each of these numerical errors are examined in the framework of GRACE gravity field determination to analyze and quantify their effects on gravity field recovery.

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

PubMed

Roemelt, Michael; Krewald, Vera; Pantazis, Dimitrios A

2018-01-09

The accurate description of magnetic level energetics in oligonuclear exchange-coupled transition-metal complexes remains a formidable challenge for quantum chemistry. The density matrix renormalization group (DMRG) brings such systems for the first time easily within reach of multireference wave function methods by enabling the use of unprecedentedly large active spaces. But does this guarantee systematic improvement in predictive ability and, if so, under which conditions? We identify operational parameters in the use of DMRG using as a test system an experimentally characterized mixed-valence bis-μ-oxo/μ-acetato Mn(III,IV) dimer, a model for the oxygen-evolving complex of photosystem II. A complete active space of all metal 3d and bridge 2p orbitals proved to be the smallest meaningful starting point; this is readily accessible with DMRG and greatly improves on the unrealistic metal-only configuration interaction or complete active space self-consistent field (CASSCF) values. Orbital optimization is critical for stabilizing the antiferromagnetic state, while a state-averaged approach over all spin states involved is required to avoid artificial deviations from isotropic behavior that are associated with state-specific calculations. Selective inclusion of localized orbital subspaces enables probing the relative contributions of different ligands and distinct superexchange pathways. Overall, however, full-valence DMRG-CASSCF calculations fall short of providing a quantitative description of the exchange coupling owing to insufficient recovery of dynamic correlation. Quantitatively accurate results can be achieved through a DMRG implementation of second order N-electron valence perturbation theory (NEVPT2) in conjunction with a full-valence metal and ligand active space. Perspectives for future applications of DMRG-CASSCF/NEVPT2 to exchange coupling in oligonuclear clusters are discussed.

Select-divide-and-conquer method for large-scale configuration interaction

NASA Astrophysics Data System (ADS)

Bunge, Carlos F.; Carbó-Dorca, Ramon

2006-07-01

A select-divide-and-conquer variational method to approximate configuration interaction (CI) is presented. Given an orthonormal set made up of occupied orbitals (Hartree-Fock or similar) and suitable correlation orbitals (natural or localized orbitals), a large N-electron target space S is split into subspaces S0,S1,S2,…,SR. S0, of dimension d0, contains all configurations K with attributes (energy contributions, etc.) above thresholds T0≡{T0egy,T0etc.}; the CI coefficients in S0 remain always free to vary. S1 accommodates Ks with attributes above T1⩽T0. An eigenproblem of dimension d0+d1 for S0+S1 is solved first, after which the last d1 rows and columns are contracted into a single row and column, thus freezing the last d1 CI coefficients hereinafter. The process is repeated with successive Sj(j ⩾2) chosen so that corresponding CI matrices fit random access memory (RAM). Davidson's eigensolver is used R times. The final energy eigenvalue (lowest or excited one) is always above the corresponding exact eigenvalue in S. Threshold values {Tj;j=0,1,2,…,R} regulate accuracy; for large-dimensional S, high accuracy requires S0+S1 to be solved outside RAM. From there on, however, usually a few Davidson iterations in RAM are needed for each step, so that Hamiltonian matrix-element evaluation becomes rate determining. One μhartree accuracy is achieved for an eigenproblem of order 24×106, involving 1.2×1012 nonzero matrix elements, and 8.4×109 Slater determinants.

Origin of the quasiparticle peak in the spectral density of Cr(001) surfaces

NASA Astrophysics Data System (ADS)

Peters, L.; Jacob, D.; Karolak, M.; Lichtenstein, A. I.; Katsnelson, M. I.

2017-12-01

In the spectral density of Cr(001) surfaces, a sharp resonance close to the Fermi level is observed in both experiment and theory. For the physical origin of this peak, two mechanisms were proposed: a single-particle dz2 surface state renormalized by electron-phonon coupling and an orbital Kondo effect due to the degenerate dx z/dy z states. Despite several experimental and theoretical investigations, the origin is still under debate. In this work, we address this problem by two different approaches of the dynamical mean-field theory: first, by the spin-polarized T -matrix fluctuation exchange approximation suitable for weakly and moderately correlated systems; second, by the noncrossing approximation derived in the limit of weak hybridization (i.e., for strongly correlated systems) capturing Kondo-type processes. By using recent continuous-time quantum Monte Carlo calculations as a benchmark, we find that the high-energy features, everything except the resonance, of the spectrum are captured within the spin-polarized T -matrix fluctuation exchange approximation. More precisely, the particle-particle processes provide the main contribution. For the noncrossing approximation, it appears that spin-polarized calculations suffer from spurious behavior at the Fermi level. Then, we turned to non-spin-polarized calculations to avoid this unphysical behavior. By employing two plausible starting hybridization functions, it is observed that the characteristics of the resonance are crucially dependent on the starting point. It appears that only one of these starting hybridizations could result in an orbital Kondo resonance in the presence of a strong magnetic field like in the Cr(001) surface. It is for a future investigation to first resolve the unphysical behavior within the spin-polarized noncrossing approximation and then check for an orbital Kondo resonance.

A new response matrix for a 6LiI scintillator BSS system

NASA Astrophysics Data System (ADS)

Lacerda, M. A. S.; Méndez-Villafañe, R.; Lorente, A.; Ibañez, S.; Gallego, E.; Vega-Carrillo, H. R.

2017-10-01

A new response matrix was calculated for a Bonner Sphere Spectrometer (BSS) with a 6 LiI(Eu) scintillator, using the Monte Carlo N-Particle radiation transport code MCNPX. Responses were calculated for 6 spheres and the bare detector, for energies varying from 1.059E(-9) MeV to 105.9 MeV, with 20 equal-log(E)-width bins per energy decade, totalizing 221 energy groups. A comparison was done among the responses obtained in this work and other published elsewhere, for the same detector model. The calculated response functions were inserted in the response input file of the MAXED code and used to unfold the total and direct neutron spectra generated by the 241Am-Be source of the Universidad Politécnica de Madrid (UPM). These spectra were compared with those obtained using the same unfolding code with the Mares and Schraube matrix response.

Comparison of Damage Models for Predicting the Non-Linear Response of Laminates Under Matrix Dominated Loading Conditions

NASA Technical Reports Server (NTRS)

Schuecker, Clara; Davila, Carlos G.; Rose, Cheryl A.

2010-01-01

Five models for matrix damage in fiber reinforced laminates are evaluated for matrix-dominated loading conditions under plane stress and are compared both qualitatively and quantitatively. The emphasis of this study is on a comparison of the response of embedded plies subjected to a homogeneous stress state. Three of the models are specifically designed for modeling the non-linear response due to distributed matrix cracking under homogeneous loading, and also account for non-linear (shear) behavior prior to the onset of cracking. The remaining two models are localized damage models intended for predicting local failure at stress concentrations. The modeling approaches of distributed vs. localized cracking as well as the different formulations of damage initiation and damage progression are compared and discussed.

GLGM-3: A Degree-ISO Lunar Gravity Model from the Historical Tracking Data of NASA Moon Orbiters

NASA Technical Reports Server (NTRS)

Mazarico, E.; Lemoine, F. G.; Han, Shin-Chan; Smith, D. E.

2010-01-01

In preparation for the radio science experiment of the Lunar Reconnaissance Orbiter (LRO) mission, we analyzed the available radio tracking data of previous NASA lunar orbiters. Our goal was to use these historical observations in combination with the new low-altitude data to be obtained by LRO. We performed Precision Orbit Determination on trajectory arcs from Lunar Orbiter 1 in 1966 to Lunar Prospector in 1998, using the GEODYN II program developed at NASA Goddard Space Flight Center. We then created a set of normal equations and solved for the coefficients of a spherical harmonics expansion of the lunar gravity potential up to degree and order 150. The GLGM-3 solution obtained with a global Kaula constraint (2.5 x 10(exp -4)/sq l) shows good agreement with model LP150Q from the Jet Propulsion Laboratory, especially over the nearside. The levels of data fit with both gravity models are very similar (Doppler RMS of approx.0.2 and approx. 1-2 mm/s in the nominal and extended phases, respectiVely). Orbit overlaps and uncertainties estimated from the covariance matrix also agree well. GLGM-3 shows better correlation with lunar topography and admittance over the nearside at high degrees of expansion (l > 100), particularly near the poles. We also present three companion solutions, obtained with the same data set but using alternate inversion strategies that modify the power law constraint and expectation of the individual spherical harmonics coefficients. We give a detailed discussion of the performance of this family of gravity field solutions in terms of observation fit, orbit quality, and geophysical consistency.

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

Barack, Leor; Cutler, Curt; Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California 91109

Inspirals of stellar-mass compact objects (COs) into {approx}10{sup 6}M{sub {center_dot}} black holes are especially interesting sources of gravitational waves for the planned Laser Interferometer Space Antenna (LISA). The orbits of these extreme-mass-ratio inspirals (EMRIs) are highly relativistic, displaying extreme versions of both perihelion precession and Lense-Thirring precession of the orbital plane. We investigate the question of whether the emitted waveforms can be used to strongly constrain the geometry of the central massive object, and in essence check that it corresponds to a Kerr black hole (BH). For a Kerr BH, all multipole moments of the spacetime have a simple, uniquemore » relation to M and S, the BH mass, and spin; in particular, the spacetime's mass quadrupole moment Q is given by Q=-S{sup 2}/M. Here we treat Q as an additional parameter, independent of S and M, and ask how well observation can constrain its difference from the Kerr value. This was already estimated by Ryan, but for the simplified case of circular, equatorial orbits, and Ryan also neglected the signal modulations arising from the motion of the LISA satellites. We consider generic orbits and include the modulations due to the satellite motions. For this analysis, we use a family of approximate (basically post-Newtonian) waveforms, which represent the full parameter space of EMRI sources, and which exhibit the main qualitative features of true, general relativistic waveforms. We extend this parameter space to include (in an approximate manner) an arbitrary value of Q, and then construct the Fisher information matrix for the extended parameter space. By inverting the Fisher matrix, we estimate how accurately Q could be extracted from LISA observations of EMRIs. For 1 yr of coherent data from the inspiral of a 10M{sub {center_dot}} black hole into rotating black holes of masses 10{sup 5.5}M{sub {center_dot}}, 10{sup 6}M{sub {center_dot}}, or 10{sup 6.5}M{sub {center_dot}}, we find {delta}(Q/M{sup 3}){approx}10{sup -4}, 10{sup -3}, or 10{sup -2}, respectively (assuming total signal-to-noise ratio of 100, typical of the brightest detectable EMRIs). These results depend only weakly on the eccentricity of the inspiral orbit or the spin of the central object.« less

Engineering a collagen matrix that replicates the biological properties of native extracellular matrix.

PubMed

Nam, Kwangwoo; Sakai, Yuuki; Funamoto, Seiichi; Kimura, Tsuyoshi; Kishida, Akio

2011-01-01

In this study, we aimed to replicate the function of native tissues that can be used in tissue engineering and regenerative medicine. The key to such replication is the preparation of an artificial collagen matrix that possesses a structure resembling that of the extracellular matrix. We, therefore, prepared a collagen matrix by fibrillogenesis in a NaCl/Na(2)HPO(4) aqueous solution using a dialysis cassette and investigated its biological behavior in vitro and in vivo. The in vitro cell adhesion and proliferation did not show any significant differences. The degradation rate in the living body could be controlled according to the preparation condition, where the collagen matrix with high water content (F-collagen matrix, >98%) showed fast degradation and collagen matrix with lower water content (T-collagen matrix, >80%) showed no degradation for 8 weeks. The degradation did not affect the inflammatory response at all and relatively faster wound healing response was observed. Comparing this result with that of collagen gel and decellularized cornea, it can be concluded that the structural factor is very important and no cell abnormal behavior would be observed for quaternary structured collagen matrix.

Geometry, topology, and response in condensed matter systems

NASA Astrophysics Data System (ADS)

Varjas, Daniel

Topological order provides a new paradigm to view phases of matter. Unlike conventional symmetry breaking order, these states are not distinguished by different patterns of symmetry breaking, instead by their intricate mathematical structure, topology. By the bulk-boundary correspondence, the nontrivial topology of the bulk results in robust gapless excitations on symmetry preserving surfaces. We utilize both of these views to study topological phases together with the analysis of their quantized physical responses to perturbations. First we study the edge excitations of strongly interacting abelian fractional quantum Hall liquids on an infinite strip geometry. We use the infinite density matrix renormalization group method to numerically measure edge exponents in model systems, including subleading orders. Using analytic methods we derive a generalized Luttinger's theorem that relates momenta of edge excitations. Next we consider topological crystalline insulators protected by space group symmetry. After reviewing the general formalism, we present results about the quantization of the magnetoelectric response protected by orientation-reversing space group symmetries. We construct and analyze insulating and superconducting tight-binding models with glide symmetry in three dimensions to illustrate the general result. Following this, we derive constraints on weak indices of three dimensional topological insulators imposed by space group symmetries. We focus on spin-orbit coupled insulators with and without time reversal invariance and consider both symmorphic and nonsymmorphic symmetries. Finally, we calculate the response of metals and generalize the notion of the magnetoelectric effect to noninteracting gapless systems. We use semiclassical dynamics to study the magnetopiezoelectric effect, the current response to elastic strain in static external magnetic fields.

Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units.

PubMed

Cawkwell, M J; Sanville, E J; Mniszewski, S M; Niklasson, Anders M N

2012-11-13

The self-consistent solution of a Schrödinger-like equation for the density matrix is a critical and computationally demanding step in quantum-based models of interatomic bonding. This step was tackled historically via the diagonalization of the Hamiltonian. We have investigated the performance and accuracy of the second-order spectral projection (SP2) algorithm for the computation of the density matrix via a recursive expansion of the Fermi operator in a series of generalized matrix-matrix multiplications. We demonstrate that owing to its simplicity, the SP2 algorithm [Niklasson, A. M. N. Phys. Rev. B2002, 66, 155115] is exceptionally well suited to implementation on graphics processing units (GPUs). The performance in double and single precision arithmetic of a hybrid GPU/central processing unit (CPU) and full GPU implementation of the SP2 algorithm exceed those of a CPU-only implementation of the SP2 algorithm and traditional matrix diagonalization when the dimensions of the matrices exceed about 2000 × 2000. Padding schemes for arrays allocated in the GPU memory that optimize the performance of the CUBLAS implementations of the level 3 BLAS DGEMM and SGEMM subroutines for generalized matrix-matrix multiplications are described in detail. The analysis of the relative performance of the hybrid CPU/GPU and full GPU implementations indicate that the transfer of arrays between the GPU and CPU constitutes only a small fraction of the total computation time. The errors measured in the self-consistent density matrices computed using the SP2 algorithm are generally smaller than those measured in matrices computed via diagonalization. Furthermore, the errors in the density matrices computed using the SP2 algorithm do not exhibit any dependence of system size, whereas the errors increase linearly with the number of orbitals when diagonalization is employed.

The Roles of Orbital Frontal Cortex in the Modulation of Antisocial Behavior

ERIC Educational Resources Information Center

Blair, R. J. R.

2004-01-01

This article considers potential roles of orbital frontal cortex in the modulation of antisocial behavior. Two forms of aggression are distinguished: reactive aggression elicited in response to frustration/threat and goal directed, instrumental aggression. It is suggested that orbital frontal cortex is directly involved in the modulation of…

Fast iterative image reconstruction using sparse matrix factorization with GPU acceleration

NASA Astrophysics Data System (ADS)

Zhou, Jian; Qi, Jinyi

2011-03-01

Statistically based iterative approaches for image reconstruction have gained much attention in medical imaging. An accurate system matrix that defines the mapping from the image space to the data space is the key to high-resolution image reconstruction. However, an accurate system matrix is often associated with high computational cost and huge storage requirement. Here we present a method to address this problem by using sparse matrix factorization and parallel computing on a graphic processing unit (GPU).We factor the accurate system matrix into three sparse matrices: a sinogram blurring matrix, a geometric projection matrix, and an image blurring matrix. The sinogram blurring matrix models the detector response. The geometric projection matrix is based on a simple line integral model. The image blurring matrix is to compensate for the line-of-response (LOR) degradation due to the simplified geometric projection matrix. The geometric projection matrix is precomputed, while the sinogram and image blurring matrices are estimated by minimizing the difference between the factored system matrix and the original system matrix. The resulting factored system matrix has much less number of nonzero elements than the original system matrix and thus substantially reduces the storage and computation cost. The smaller size also allows an efficient implement of the forward and back projectors on GPUs, which have limited amount of memory. Our simulation studies show that the proposed method can dramatically reduce the computation cost of high-resolution iterative image reconstruction. The proposed technique is applicable to image reconstruction for different imaging modalities, including x-ray CT, PET, and SPECT.

Space Shuttle orbiter entry heating and TPS response: STS-1 predictions and flight data

NASA Technical Reports Server (NTRS)

Ried, R. C.; Goodrich, W. D.; Li, C. P.; Scott, C. D.; Derry, S. M.; Maraia, R. J.

1982-01-01

Aerothermodynamic development flight test data from the first orbital flight test of the Space Transportation System (STS) transmitted after entry blackout is given. Engineering predictions of boundary layer transition and numerical simulations of the orbiter flow field were confirmed. The data tended to substantiate preflight predictions of surface catalysis phenomena. The thermal response of the thermal protection system was as expected. The only exception is that internal free convection was found to be significant in limiting the peak temperature of the structure in areas which do not have internal insulation.

Partitioning Tungsten between Matrix Precursors and Chondrule Precursors through Relative Settling

NASA Astrophysics Data System (ADS)

Hubbard, Alexander

2016-08-01

Recent studies of chondrites have found a tungsten isotopic anomaly between chondrules and matrix. Given the refractory nature of tungsten, this implies that W was carried into the solar nebula by at least two distinct families of pre-solar grains. The observed chondrule/matrix split requires that the distinct families were kept separate during the dust coagulation process, and that the two families of grain interacted with the chondrule formation mechanism differently. We take the co-existence of different families of solids in the same general orbital region at the chondrule-precursor size as given, and explore the requirements for them to have interacted with the chondrule formation process at significantly different rates. We show that this sorting of families of solids into chondrule- and matrix-destined dust had to have been at least as powerful a sorting mechanism as the relative settling of aerodynamically distinct grains at least two scale heights above the midplane. The requirement that the chondrule formation mechanism was correlated in some fashion with a dust-grain sorting mechanism argues strongly for spatially localized chondrule formation mechanisms such as turbulent dissipation in non-thermally ionized disk surface layers, and argues against volume-filling mechanisms such as planetesimal bow shocks.

Automatic Overset Grid Generation with Heuristic Feedback Control

NASA Technical Reports Server (NTRS)

Robinson, Peter I.

2001-01-01

An advancing front grid generation system for structured Overset grids is presented which automatically modifies Overset structured surface grids and control lines until user-specified grid qualities are achieved. The system is demonstrated on two examples: the first refines a space shuttle fuselage control line until global truncation error is achieved; the second advances, from control lines, the space shuttle orbiter fuselage top and fuselage side surface grids until proper overlap is achieved. Surface grids are generated in minutes for complex geometries. The system is implemented as a heuristic feedback control (HFC) expert system which iteratively modifies the input specifications for Overset control line and surface grids. It is developed as an extension of modern control theory, production rules systems and subsumption architectures. The methodology provides benefits over the full knowledge lifecycle of an expert system for knowledge acquisition, knowledge representation, and knowledge execution. The vector/matrix framework of modern control theory systematically acquires and represents expert system knowledge. Missing matrix elements imply missing expert knowledge. The execution of the expert system knowledge is performed through symbolic execution of the matrix algebra equations of modern control theory. The dot product operation of matrix algebra is generalized for heuristic symbolic terms. Constant time execution is guaranteed.

An efficient basis set representation for calculating electrons in molecules

DOE PAGES

Jones, Jeremiah R.; Rouet, Francois -Henry; Lawler, Keith V.; ...

2016-04-27

The method of McCurdy, Baertschy, and Rescigno, is generalised to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. Themore » calculation of contracted two-electron matrix elements among orbitals requires only O( Nlog (N)) multiplication operations, not O( N 4), where N is the number of basis functions; N = n 3 on cubic grids. The representation not only is numerically expedient, but also produces energies and properties superior to those calculated variationally. Absolute energies, absorption cross sections, transition energies, and ionisation potentials are reported for 1- (He +, H + 2), 2- (H 2, He), 10- (CH 4), and 56-electron (C 8H 8) systems.« less

The structure of cell-matrix adhesions: the new frontier.

PubMed

Hanein, Dorit; Horwitz, Alan Rick

2012-02-01

Adhesions between the cell and the extracellular matrix (ECM) are mechanosensitive multi-protein assemblies that transmit force across the cell membrane and regulate biochemical signals in response to the chemical and mechanical environment. These combined functions in force transduction, signaling and mechanosensing contribute to cellular phenotypes that span development, homeostasis and disease. These adhesions form, mature and disassemble in response to actin organization and physical forces that originate from endogenous myosin activity or external forces by the extracellular matrix. Despite advances in our understanding of the protein composition, interactions and regulation, our understanding of matrix adhesion structure and organization, how forces affect this organization, and how these changes dictate specific signaling events is limited. Insights across multiple structural levels are acutely needed to elucidate adhesion structure and ultimately the molecular basis of signaling and mechanotransduction. Here we describe the challenges and recent advances and prospects for unraveling the structure of cell-matrix adhesions and their response to force. Copyright © 2011 Elsevier Ltd. All rights reserved.

STS-56 inflight maintenance (IFM) air duct routing on OV-103's middeck

NASA Technical Reports Server (NTRS)

1993-01-01

STS-56 inflight maintenance (IFM) repair on Discovery's, Orbiter Vehicle (OV) 103's, middeck was required to offset overheating problems with one of the onboard experiments -- Detailed Supplementary Objective (DSO) 322, Human lymphocyte locomotion in microgravity. This 'elephant's trunk' fix was rigged from the airlock's air recirculation duct to DSO 322's forward locker location by Commander Kenneth Cameron. The 'elephant's trunk' was fashioned from trash bags and other plastic items to extend an airline to the troubled area. DSO 322 is collecting data on the locomotion and migration of human lymphocytes through intercellular matrix and is testing the rotating wall vessel and the specimen temperature controller. In the background is the port side wall with the side hatch, middeck accomodations rack (MAR), and shuttle orbiter repackaged galley (SORG) visible.

Accurate and efficient spin integration for particle accelerators

DOE PAGES

Abell, Dan T.; Meiser, Dominic; Ranjbar, Vahid H.; ...

2015-02-01

Accurate spin tracking is a valuable tool for understanding spin dynamics in particle accelerators and can help improve the performance of an accelerator. In this paper, we present a detailed discussion of the integrators in the spin tracking code GPUSPINTRACK. We have implemented orbital integrators based on drift-kick, bend-kick, and matrix-kick splits. On top of the orbital integrators, we have implemented various integrators for the spin motion. These integrators use quaternions and Romberg quadratures to accelerate both the computation and the convergence of spin rotations.We evaluate their performance and accuracy in quantitative detail for individual elements as well as formore » the entire RHIC lattice. We exploit the inherently data-parallel nature of spin tracking to accelerate our algorithms on graphics processing units.« less

Lattice modeling and calibration with turn-by-turn orbit data

NASA Astrophysics Data System (ADS)

Huang, Xiaobiao; Sebek, Jim; Martin, Don

2010-11-01

A new method that explores turn-by-turn beam position monitor (BPM) data to calibrate lattice models of accelerators is proposed. The turn-by-turn phase space coordinates at one location of the ring are first established using data from two BPMs separated by a simple section with a known transfer matrix, such as a drift space. The phase space coordinates are then tracked with the model to predict positions at other BPMs, which can be compared to measurements. The model is adjusted to minimize the difference between the measured and predicted orbit data. BPM gains and rolls are included as fitting variables. This technique can be applied to either the entire or a section of the ring. We have tested the method experimentally on a part of the SPEAR3 ring.

Breaking the theoretical scaling limit for predicting quasiparticle energies: the stochastic GW approach.

PubMed

Neuhauser, Daniel; Gao, Yi; Arntsen, Christopher; Karshenas, Cyrus; Rabani, Eran; Baer, Roi

2014-08-15

We develop a formalism to calculate the quasiparticle energy within the GW many-body perturbation correction to the density functional theory. The occupied and virtual orbitals of the Kohn-Sham Hamiltonian are replaced by stochastic orbitals used to evaluate the Green function G, the polarization potential W, and, thereby, the GW self-energy. The stochastic GW (sGW) formalism relies on novel theoretical concepts such as stochastic time-dependent Hartree propagation, stochastic matrix compression, and spatial or temporal stochastic decoupling techniques. Beyond the theoretical interest, the formalism enables linear scaling GW calculations breaking the theoretical scaling limit for GW as well as circumventing the need for energy cutoff approximations. We illustrate the method for silicon nanocrystals of varying sizes with N_{e}>3000 electrons.

Origin of orbital debris impacts on LDEF's trailing surfaces

NASA Technical Reports Server (NTRS)

Kessler, Donald J.

1993-01-01

A model was developed to determine the origin of orbital impacts measured on the training surfaces of LDEF. The model calculates the expected debris impact crater distribution around LDEF as a function of debris orbital parameters. The results show that only highly elliptical, low inclination orbits could be responsible for these impacts. The most common objects left in this type of orbit are orbital transfer stages used by the U.S. and ESA to place payloads into geosynchronous orbit. Objects in this type of orbit are difficult to catalog by the U.S. Space Command; consequently there are independent reasons to believe that the catalog does not adequately represent this population. This analysis concludes that the relative number of cataloged objects with highly elliptical, low inclination orbits must be increased by a factor of 20 to be consistent with the LDEF data.

New breathing functions for the transverse breathing crack of the cracked rotor system: Approach for critical and subcritical harmonic analysis

NASA Astrophysics Data System (ADS)

Al-Shudeifat, Mohammad A.; Butcher, Eric A.

2011-01-01

The actual breathing mechanism of the transverse breathing crack in the cracked rotor system that appears due to the shaft weight is addressed here. As a result, the correct time-varying area moments of inertia for the cracked element cross-section during shaft rotation are also determined. Hence, two new breathing functions are identified to represent the actual breathing effect on the cracked element stiffness matrix. The new breathing functions are used in formulating the time-varying finite element stiffness matrix of the cracked element. The finite element equations of motion are then formulated for the cracked rotor system and solved via harmonic balance method for response, whirl orbits and the shift in the critical and subcritical speeds. The analytical results of this approach are compared with some previously published results obtained using approximate formulas for the breathing mechanism. The comparison shows that the previously used breathing function is a weak model for the breathing mechanism in the cracked rotor even for small crack depths. The new breathing functions give more accurate results for the dynamic behavior of the cracked rotor system for a wide range of the crack depths. The current approach is found to be efficient for crack detection since the critical and subcritical shaft speeds, the unique vibration signature in the neighborhood of the subcritical speeds and the sensitivity to the unbalance force direction all together can be utilized to detect the breathing crack before further damage occurs.

The on-orbit calibration of geometric parameters of the Tian-Hui 1 (TH-1) satellite

NASA Astrophysics Data System (ADS)

Wang, Jianrong; Wang, Renxiang; Hu, Xin; Su, Zhongbo

2017-02-01

The on-orbit calibration of geometric parameters is a key step in improving the location accuracy of satellite images without using Ground Control Points (GCPs). Most methods of on-orbit calibration are based on the self-calibration using additional parameters. When using additional parameters, different number of additional parameters may lead to different results. The triangulation bundle adjustment is another way to calibrate the geometric parameters of camera, which can describe the changes in each geometric parameter. When triangulation bundle adjustment method is applied to calibrate geometric parameters, a prerequisite is that the strip model can avoid systematic deformation caused by the rate of attitude changes. Concerning the stereo camera, the influence of the intersection angle should be considered during calibration. The Equivalent Frame Photo (EFP) bundle adjustment based on the Line-Matrix CCD (LMCCD) image can solve the systematic distortion of the strip model, and obtain high accuracy location without using GCPs. In this paper, the triangulation bundle adjustment is used to calibrate the geometric parameters of TH-1 satellite cameras based on LMCCD image. During the bundle adjustment, the three-line array cameras are reconstructed by adopting the principle of inverse triangulation. Finally, the geometric accuracy is validated before and after on-orbit calibration using 5 testing fields. After on-orbit calibration, the 3D geometric accuracy is improved to 11.8 m from 170 m. The results show that the location accuracy of TH-1 without using GCPs is significantly improved using the on-orbit calibration of the geometric parameters.

Damping mathematical modelling and dynamic responses for FRP laminated composite plates with polymer matrix

NASA Astrophysics Data System (ADS)

Liu, Qimao

2018-02-01

This paper proposes an assumption that the fibre is elastic material and polymer matrix is viscoelastic material so that the energy dissipation depends only on the polymer matrix in dynamic response process. The damping force vectors in frequency and time domains, of FRP (Fibre-Reinforced Polymer matrix) laminated composite plates, are derived based on this assumption. The governing equations of FRP laminated composite plates are formulated in both frequency and time domains. The direct inversion method and direct time integration method for nonviscously damped systems are employed to solve the governing equations and achieve the dynamic responses in frequency and time domains, respectively. The computational procedure is given in detail. Finally, dynamic responses (frequency responses with nonzero and zero initial conditions, free vibration, forced vibrations with nonzero and zero initial conditions) of a FRP laminated composite plate are computed using the proposed methodology. The proposed methodology in this paper is easy to be inserted into the commercial finite element analysis software. The proposed assumption, based on the theory of material mechanics, needs to be further proved by experiment technique in the future.

The isothermal fatigue behavior of a unidirectional SiC/Ti composite and the Ti alloy matrix

NASA Technical Reports Server (NTRS)

Gayda, John, Jr.; Gabb, Timothy P.; Freed, Alan D.

1989-01-01

The high temperature fatigue behavior of a metal matrix composite (MMC) consisting of Ti-15V-3Cr-3Al-3Sn (Ti-15-3) matrix reinforced by 33 vol percent of continuous unidirectional SiC fibers was experimentally and analytically evaluated. Isothermal MMC fatigue tests with constant amplitude loading parallel to the fiber direction were performed at 300 and 550 C. Comparative fatigue tests of the Ti-15-3 matrix alloy were also conducted. Composite fatigue behavior and the in-situ stress state of the fiber and matrix were analyzed with a micromechanical model, the Concentric Cylinder Model (CCM). The cyclic stress-strain response of the composite was stable at 300 C. However, an increase in cyclic mean strain foreshortened MMC fatigue life at high strain ranges at 550 C. Fatigue tests of the matrix alloy and CCM analyses indicated this response was associated with stress relaxation of the matrix in the composite.

Exchange potential from the common energy denominator approximation for the Kohn-Sham Green's function: Application to (hyper)polarizabilities of molecular chains

NASA Astrophysics Data System (ADS)

Grüning, M.; Gritsenko, O. V.; Baerends, E. J.

2002-04-01

An approximate Kohn-Sham (KS) exchange potential vxσCEDA is developed, based on the common energy denominator approximation (CEDA) for the static orbital Green's function, which preserves the essential structure of the density response function. vxσCEDA is an explicit functional of the occupied KS orbitals, which has the Slater vSσ and response vrespσCEDA potentials as its components. The latter exhibits the characteristic step structure with "diagonal" contributions from the orbital densities |ψiσ|2, as well as "off-diagonal" ones from the occupied-occupied orbital products ψiσψj(≠1)σ*. Comparison of the results of atomic and molecular ground-state CEDA calculations with those of the Krieger-Li-Iafrate (KLI), exact exchange (EXX), and Hartree-Fock (HF) methods show, that both KLI and CEDA potentials can be considered as very good analytical "closure approximations" to the exact KS exchange potential. The total CEDA and KLI energies nearly coincide with the EXX ones and the corresponding orbital energies ɛiσ are rather close to each other for the light atoms and small molecules considered. The CEDA, KLI, EXX-ɛiσ values provide the qualitatively correct order of ionizations and they give an estimate of VIPs comparable to that of the HF Koopmans' theorem. However, the additional off-diagonal orbital structure of vxσCEDA appears to be essential for the calculated response properties of molecular chains. KLI already considerably improves the calculated (hyper)polarizabilities of the prototype hydrogen chains Hn over local density approximation (LDA) and standard generalized gradient approximations (GGAs), while the CEDA results are definitely an improvement over the KLI ones. The reasons of this success are the specific orbital structures of the CEDA and KLI response potentials, which produce in an external field an ultranonlocal field-counteracting exchange potential.

Project - line interaction implementing projects in JPL's Matrix

NASA Technical Reports Server (NTRS)

Baroff, Lynn E.

2006-01-01

Can programmatic and line organizations really work interdependently, to accomplish their work as a community? Does the matrix produce a culture in which individuals take personal responsibility for both immediate mission success and long-term growth? What is the secret to making a matrix enterprise actually work? This paper will consider those questions, and propose that developing an effective project-line partnership demands primary attention to personal interactions among people. Many potential problems can be addressed by careful definition of roles, responsibilities, and work processes for both parts of the matrix -- and by deliberate and clear communication between project and line organizations and individuals.

Nonlinear behavior of matrix-inclusion composites under high confining pressure: application to concrete and mortar

NASA Astrophysics Data System (ADS)

Le, Tuan Hung; Dormieux, Luc; Jeannin, Laurent; Burlion, Nicolas; Barthélémy, Jean-François

2008-08-01

This paper is devoted to a micromechanics-based simulation of the response of concrete to hydrostatic and oedometric compressions. Concrete is described as a composite made up of a cement matrix in which rigid inclusions are embedded. The focus is put on the role of the interface between matrix and inclusion which represent the interfacial transition zone (ITZ). A plastic behavior is considered for both the matrix and the interfaces. The effective response of the composite is derived from the modified secant method adapted to the situation of imperfect interfaces. To cite this article: T.H. Le et al., C. R. Mecanique 336 (2008).

Immobilization of mercury and zinc in an alkali-activated slag matrix.

PubMed

Qian, Guangren; Sun, Darren Delai; Tay, Joo Hwa

2003-07-04

The behavior of heavy metals mercury and zinc immobilized in an alkali-activated slag (AAS) matrix has been evaluated using physical property tests, pore structure analysis and XRD, TG-DTG, FTIR and TCLP analysis. Low concentrations (0.5%) of mercury and zinc ions had only a slight affect on compressive strength, pore structure and hydration of AAS matrixes. The addition of 2% Hg ions to the AAS matrix resulted in a reduction in early compressive strength but no negative effects were noticed after 28 days of hydration. Meanwhile, 2% Hg ions can be effectively immobilized in the AAS matrix with the leachate meeting the USEPA TCLP mercury limit. For a 2% Zn-doped AAS matrix, the hydration of the AAS paste was greatly retarded and the zinc concentration in the leachate from this matrix was higher than 5mg/l even at 28 days. Based on these results, we conclude that the physical encapsulation and chemical fixation mechanisms were likely to be responsible for the immobilization of Hg ions in the AAS matrix while only chemical fixation mechanisms were responsible for the immobilization of Zn ions in the AAS matrix.

State-of-the-Art Technologies for Construction in Space: a Review.

DTIC Science & Technology

1987-09-01

reinforcing fiber or fiber mat. Investigations of bonding, thermal stress, forming tech- niques, specific strengths, specific moduli, and microfracture...diameter and about 15 ft long. The graphite fibers follow the length of the tube and the polymer compound used as the matrix is applied over the graphite...combination of Sthese approaches to obtain the best simulation of the low-Earth orbit environment. Most materials tested to date are polymers such as

Infinite flag varieties and conjugacy theorems

PubMed Central

Peterson, Dale H.; Kac, Victor G.

1983-01-01

We study the orbit of a highest-weight vector in an integrable highest-weight module of the group G associated to a Kac-Moody algebra [unk](A). We obtain applications to the geometric structure of the associated flag varieties and to the algebraic structure of [unk](A). In particular, we prove conjugacy theorems for Cartan and Borel subalgebras of [unk](A), so that the Cartan matrix A is an invariant of [unk](A). PMID:16593298

Association of Clinical Response and Long-term Outcome Among Patients With Biopsied Orbital Pseudotumor Receiving Modern Radiation Therapy

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

Prabhu, Roshan S., E-mail: rprabhu@emory.edu; Kandula, Shravan; Liebman, Lang

2013-03-01

Purpose: To retrospectively evaluate institutional outcomes for patients treated with modern radiation therapy (RT) for biopsied orbital pseudotumor (OP). Methods and Materials: Twenty patients (26 affected orbits) with OP were treated with RT between January 2002 and December 2011. All patients underwent biopsy with histopathologic exclusion of other disease processes. Sixteen patients (80%) were treated with intensity modulated RT, 3 (15%) with opposed lateral beams, and 1 (5%) with electrons. Median RT dose was 27 Gy (range 25.2-30.6 Gy). Response to RT was evaluated at 4 months post-RT. Partial response (PR) was defined as improvement in orbital symptoms without anmore » increase in steroid dose. Complete response (CR) 1 and CR 2 were defined as complete resolution of orbital symptoms with reduction in steroid dose (CR 1) or complete tapering of steroids (CR 2). The median follow-up period was 18.6 months (range 4-81.6 months). Results: Seventeen patients (85%) demonstrated response to RT, with 7 (35%), 1 (5%), and 9 (45%) achieving a PR, CR 1, and CR 2, respectively. Of the 17 patients who had ≥PR at 4 months post-RT, 6 (35%) experienced recurrence of symptoms. Age (>46 years vs ≤46 years, P=.04) and clinical response to RT (CR 2 vs CR 1/PR, P=.05) were significantly associated with pseudotumor recurrence. Long-term complications were seen in 7 patients (35%), including 4 with cataract formation, 1 with chronic dry eye, 1 with enophthalmos, and 1 with keratopathy. Conclusions: RT is an effective treatment for improving symptoms and tapering steroids in patients with a biopsy supported diagnosis of OP. Older age and complete response to RT were associated with a significantly reduced probability of symptom recurrence. The observed late complications may be related to RT, chronic use of steroids/immunosuppressants, medical comorbidities, or combination of factors.« less

The Ohio State 1991 geopotential and sea surface topography harmonic coefficient models

NASA Technical Reports Server (NTRS)

Rapp, Richard H.; Wang, Yan Ming; Pavlis, Nikolaos K.

1991-01-01

The computation is described of a geopotential model to deg 360, a sea surface topography model to deg 10/15, and adjusted Geosat orbits for the first year of the exact repeat mission (ERM). This study started from the GEM-T2 potential coefficient model and it's error covariance matrix and Geosat orbits (for 22 ERMs) computed by Haines et al. using the GEM-T2 model. The first step followed the general procedures which use a radial orbit error theory originally developed by English. The Geosat data was processed to find corrections to the a priori geopotential model, corrections to a radial orbit error model for 76 Geosat arcs, and coefficients of a harmonic representation of the sea surface topography. The second stage of the analysis took place by doing a combination of the GEM-T2 coefficients with 30 deg gravity data derived from surface gravity data and anomalies obtained from altimeter data. The analysis has shown how a high degree spherical harmonic model can be determined combining the best aspects of two different analysis techniques. The error analysis was described that has led to the accuracy estimates for all the coefficients to deg 360. Significant work is needed to improve the modeling effort.

CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes.

PubMed

Calvello, Simone; Piccardo, Matteo; Rao, Shashank Vittal; Soncini, Alessandro

2018-03-05

We have developed and implemented a new ab initio code, Ceres (Computational Emulator of Rare Earth Systems), completely written in C++11, which is dedicated to the efficient calculation of the electronic structure and magnetic properties of the crystal field states arising from the splitting of the ground state spin-orbit multiplet in lanthanide complexes. The new code gains efficiency via an optimized implementation of a direct configurational averaged Hartree-Fock (CAHF) algorithm for the determination of 4f quasi-atomic active orbitals common to all multi-electron spin manifolds contributing to the ground spin-orbit multiplet of the lanthanide ion. The new CAHF implementation is based on quasi-Newton convergence acceleration techniques coupled to an efficient library for the direct evaluation of molecular integrals, and problem-specific density matrix guess strategies. After describing the main features of the new code, we compare its efficiency with the current state-of-the-art ab initio strategy to determine crystal field levels and properties, and show that our methodology, as implemented in Ceres, represents a more time-efficient computational strategy for the evaluation of the magnetic properties of lanthanide complexes, also allowing a full representation of non-perturbative spin-orbit coupling effects. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Antihalo effects on reaction cross sections for C14,15,16 isotopes

NASA Astrophysics Data System (ADS)

Matsumoto, Takuma; Yahiro, Masanobu

2014-10-01

We study antihalo effects on reaction cross sections σR for C14,15,16 scattering from a C12 target at 83 MeV/nucleon, using the g-matrix double-folding model. C15 is described by the 14C+n two-body model that reproduces the measured large s-wave spectroscopic factor, i.e., the shell inversion that the 1s1/2 orbital is lower than the 0d5/2 orbital in energy. C16 is described by the 14C+n+n three-body model with the phenomenological three-body force (3BF) that explains the measured small s-wave spectroscopic factor. The 3BF allows the single-particle energies of the 14C+n subsystem to depend on the position r of the second neutron from the center of mass of the subsystem. The 1s1/2 orbital is lower than the 0d5/2 orbital for large r, but the shell inversion is restored for small r. Antihalo effects due to the "partial shell inversion" make σR for C16 smaller than that for C15. We also investigate projectile breakup effects on the mass-number dependence of σR with the continuum-discretized coupled-channel method.

The intrapair electron correlation in natural orbital functional theory

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

Piris, M.; Donostia International Physics Center; IKERBASQUE, Basque Foundation for Science, 48011 Bilbao

2013-12-21

A previously proposed [M. Piris, X. Lopez, F. Ruipérez, J. M. Matxain, and J. M. Ugalde, J. Chem. Phys. 134, 164102 (2011)] formulation of the two-particle cumulant, based on an orbital-pairing scheme, is extended here for including more than two natural orbitals. This new approximation is used to reconstruct the two-particle reduced density matrix (2-RDM) constrained to the D, Q, and G positivity necessary conditions of the N-representable 2-RDM. In this way, we have derived an extended version of the Piris natural orbital functional 5 (PNOF5e). An antisymmetrized product of strongly orthogonal geminals with the expansion coefficients explicitly expressed bymore » the occupation numbers is also used to generate the PNOF5e. The theory is applied to the homolytic dissociation of selected diatomic molecules: H{sub 2}, LiH, and Li{sub 2}. The Bader's theory of atoms in molecules is used to analyze the electron density and the presence of non-nuclear maxima in the case of a set of light atomic clusters: Li{sub 2}, Li {sub 3}{sup +}, Li {sub 4}{sup 2+}, and H{sub 3}{sup +}. The improvement of PNOF5e over PNOF5 was observed by visualizing the electron densities.« less

On the role of covariance information for GRACE K-band observations in the Celestial Mechanics Approach

NASA Astrophysics Data System (ADS)

Bentel, Katrin; Meyer, Ulrich; Arnold, Daniel; Jean, Yoomin; Jäggi, Adrian

2017-04-01

The Astronomical Institute at the University of Bern (AIUB) derives static and time-variable gravity fields by means of the Celestial Mechanics Approach (CMA) from GRACE (level 1B) data. This approach makes use of the close link between orbit and gravity field determination. GPS-derived kinematic GRACE orbit positions, inter-satellite K-band observations, which are the core observations of GRACE, and accelerometer data are combined to rigorously estimate orbit and spherical harmonic gravity field coefficients in one adjustment step. Pseudo-stochastic orbit parameters are set up to absorb unmodeled noise. The K-band range measurements in along-track direction lead to a much higher correlation of the observations in this direction compared to the other directions and thus, to north-south stripes in the unconstrained gravity field solutions, so-called correlated errors. By using a full covariance matrix for the K-band observations the correlation can be taken into account. One possibility is to derive correlation information from post-processing K-band residuals. This is then used in a second iteration step to derive an improved gravity field solution. We study the effects of pre-defined covariance matrices and residual-derived covariance matrices on the final gravity field product with the CMA.

Equilibrium radiative heating tables for Earth entry

NASA Astrophysics Data System (ADS)

Sutton, Kenneth; Hartung, Lin C.

1990-05-01

The recent resurgence of interest in blunt-body atmospheric entry for applications such as aeroassisted orbital transfer and planetary return has engendered a corresponding revival of interest in radiative heating. Radiative heating may be of importance in these blunt-body flows because of the highly energetic shock layer around the blunt nose. Sutton developed an inviscid, stagnation point, radiation coupled flow field code for investigating blunt-body atmospheric entry. The method has been compared with ground-based and flight data, and reasonable agreement has been found. To provide information for entry body studies in support of lunar and Mars return scenarios of interest in the 1970's, the code was exercised over a matrix of Earth entry conditions. Recently, this matrix was extended slightly to reflect entry vehicle designs of current interest. Complete results are presented.

Low energy electron-impact study of AlO using the R-matrix method

NASA Astrophysics Data System (ADS)

Kaur, Savinder; Baluja, Kasturi L.; Bassi, Monika

2017-11-01

This comprehensive study reports the electron-impact on the open shell AlO molecule at low energy (less than 10 eV) using the R-matrix method. We present the elastic (integrated and differential), momentum-transfer, electronic excitation and ionisation cross sections; along with effective collision frequency over a wide electron temperature range (1000-100 000 K). Correlations via a configuration interaction technique are used to represent the target states. Calculations are performed in the static-exchange and 24-target states close-coupling approximation at the experimental bond length of 1.6178 Å. We have used different basis sets 6-311G*, double zeta, polarization (DZP), cc-pCVTZ to represent our target states. We have chosen the Gaussian Type Orbitals (GTOs) basis set DZP to represent the atomic orbitals which gave the best one-electron properties of the molecule. The calculated dipole moment (1.713 au), rotational constant (0.641399 cm-1) and the vertical excitation energies are in concurrence with the best available data. The continuum electron is also represented by GTOs and is placed at the center of mass of the molecule. Resonance analysis is carried out to assign the resonance parameters and the parentage of detected resonances by fitting the eigenphase sums to the Breit-Wigner profile. Our study has detected three core-excited shape resonances in the 24-state model. We detect a stable bound state of AlO- of 1 A 1 symmetry having configuration 1 σ 2 … 7 σ 21 π 42 π 4 with a vertical electronic affinity value of 2.59 eV which is in good accord with the experimental value of 2.6 ± (0.01) eV. The ionisation cross sections are calculated using the Binary-Encounter-Bethe Model in which Hartree-Fock molecular orbitals at self-consistent level are used to calculate kinetic and binding energies of the occupied molecular orbitals. We include partial waves up to g-wave beyond which Born closure method is employed to obtain converged cross sections.

Exploration of CdTe quantum dots as mesoscale pressure sensors via time-resolved shock-compression photoluminescent emission spectroscopy

NASA Astrophysics Data System (ADS)

Kang, Zhitao; Banishev, Alexandr A.; Lee, Gyuhyon; Scripka, David A.; Breidenich, Jennifer; Xiao, Pan; Christensen, James; Zhou, Min; Summers, Christopher J.; Dlott, Dana D.; Thadhani, Naresh N.

2016-07-01

The nanometer size of CdTe quantum dots (QDs) and their unique optical properties, including size-tunable narrow photoluminescent emission, broad absorption, fast photoluminescence decay, and negligible light scattering, are ideal features for spectrally tagging the shock response of localized regions in highly heterogeneous materials such as particulate media. In this work, the time-resolved laser-excited photoluminescence response of QDs to shock-compression was investigated to explore their utilization as mesoscale sensors for pressure measurements and in situ diagnostics during shock loading experiments. Laser-driven shock-compression experiments with steady-state shock pressures ranging from 2.0 to 13 GPa were performed on nanocomposite films of CdTe QDs dispersed in a soft polyvinyl alcohol polymer matrix and in a hard inorganic sodium silicate glass matrix. Time-resolved photoluminescent emission spectroscopy was used to correlate photoluminescence changes with the history of shock pressure and the dynamics of the matrix material surrounding the QDs. The results revealed pressure-induced blueshifts in emitted wavelength, decreases in photoluminescent emission intensity, reductions in peak width, and matrix-dependent response times. Data obtained for these QD response characteristics serve as indicators for their use as possible time-resolved diagnostics of the dynamic shock-compression response of matrix materials in which such QDs are embedded as in situ sensors.

Exploration of CdTe quantum dots as mesoscale pressure sensors via time-resolved shock-compression photoluminescent emission spectroscopy

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

Kang, Zhitao; School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0245; Banishev, Alexandr A.

The nanometer size of CdTe quantum dots (QDs) and their unique optical properties, including size-tunable narrow photoluminescent emission, broad absorption, fast photoluminescence decay, and negligible light scattering, are ideal features for spectrally tagging the shock response of localized regions in highly heterogeneous materials such as particulate media. In this work, the time-resolved laser-excited photoluminescence response of QDs to shock-compression was investigated to explore their utilization as mesoscale sensors for pressure measurements and in situ diagnostics during shock loading experiments. Laser-driven shock-compression experiments with steady-state shock pressures ranging from 2.0 to 13 GPa were performed on nanocomposite films of CdTe QDs dispersedmore » in a soft polyvinyl alcohol polymer matrix and in a hard inorganic sodium silicate glass matrix. Time-resolved photoluminescent emission spectroscopy was used to correlate photoluminescence changes with the history of shock pressure and the dynamics of the matrix material surrounding the QDs. The results revealed pressure-induced blueshifts in emitted wavelength, decreases in photoluminescent emission intensity, reductions in peak width, and matrix-dependent response times. Data obtained for these QD response characteristics serve as indicators for their use as possible time-resolved diagnostics of the dynamic shock-compression response of matrix materials in which such QDs are embedded as in situ sensors.« less

Semiclassical Origin of Superdeformed Shell Structure in the Spheroidal Cavity Model

NASA Astrophysics Data System (ADS)

Arita, K.; Sugita, A.; Matsuyanagi, K.

1998-12-01

Classical periodic orbits responsible for emergence of the superdeformed shell structures of single-particle motion in spheroidal cavities are identified and their relative contributions to the shell structures are evaluated. Both prolate and oblate superdeformations (axis ratio approximately 2:1) as well as prolate hyperdeformation (axis ratio approximately 3:1) are investigated. Fourier transforms of quantum spectra clearly show that three-dimensional periodic orbits born out of bifurcations of planar orbits in the equatorial plane become predominant at large prolate deformations, while butterfly-shaped planar orbits bifurcated from linear orbits along the minor axis are important at large oblate deformations.

Assessing Fit of Item Response Models Using the Information Matrix Test

ERIC Educational Resources Information Center

Ranger, Jochen; Kuhn, Jorg-Tobias

2012-01-01

The information matrix can equivalently be determined via the expectation of the Hessian matrix or the expectation of the outer product of the score vector. The identity of these two matrices, however, is only valid in case of a correctly specified model. Therefore, differences between the two versions of the observed information matrix indicate…

Photoinduced dynamics to photoluminescence in Ln3+ (Ln = Ce, Pr) doped β-NaYF4 nanocrystals computed in basis of non-collinear spin DFT with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Han, Yulun; Vogel, Dayton J.; Inerbaev, Talgat M.; May, P. Stanley; Berry, Mary T.; Kilin, Dmitri S.

2018-03-01

In this work, non-collinear spin DFT + U approaches with spin-orbit coupling (SOC) are applied to Ln3+ doped β-NaYF4 (Ln = Ce, Pr) nanocrystals in Vienna ab initio Simulation Package taking into account unpaired spin configurations using the Perdew-Burke-Ernzerhof functional in a plane wave basis set. The calculated absorption spectra from non-collinear spin DFT + U approaches are compared with that from spin-polarised DFT + U approaches. The spectral difference indicates the importance of spin-flip transitions of Ln3+ ions. Suite of codes for nonadiabatic dynamics has been developed for 2-component spinor orbitals. On-the-fly nonadiabatic coupling calculations provide transition probabilities facilitated by nuclear motion. Relaxation rates of electrons and holes are calculated using Redfield theory in the reduced density matrix formalism cast in the basis of non-collinear spin DFT + U with SOC. The emission spectra are calculated using the time-integrated method along the excited state trajectories based on nonadiabatic couplings.

Mechanical evidence of the orbital angular momentum to energy ratio of vortex beams.

PubMed

Demore, Christine E M; Yang, Zhengyi; Volovick, Alexander; Cochran, Sandy; MacDonald, Michael P; Spalding, Gabriel C

2012-05-11

We measure, in a single experiment, both the radiation pressure and the torque due to a wide variety of propagating acoustic vortex beams. The results validate, for the first time directly, the theoretically predicted ratio of the orbital angular momentum to linear momentum in a propagating beam. We experimentally determine this ratio using simultaneous measurements of both the levitation force and the torque on an acoustic absorber exerted by a broad range of helical ultrasonic beams produced by a 1000-element matrix transducer array. In general, beams with helical phase fronts have been shown to contain orbital angular momentum as the result of the azimuthal component of the Poynting vector around the propagation axis. Theory predicts that for both optical and acoustic helical beams the ratio of the angular momentum current of the beam to the power should be given by the ratio of the beam's topological charge to its angular frequency. This direct experimental observation that the ratio of the torque to power does convincingly match the expected value (given by the topological charge to angular frequency ratio of the beam) is a fundamental result.

New schemes for internally contracted multi-reference configuration interaction

NASA Astrophysics Data System (ADS)

Wang, Yubin; Han, Huixian; Lei, Yibo; Suo, Bingbing; Zhu, Haiyan; Song, Qi; Wen, Zhenyi

2014-10-01

In this work we present a new internally contracted multi-reference configuration interaction (MRCI) scheme by applying the graphical unitary group approach and the hole-particle symmetry. The latter allows a Distinct Row Table (DRT) to split into a number of sub-DRTs in the active space. In the new scheme a contraction is defined as a linear combination of arcs within a sub-DRT, and connected to the head and tail of the DRT through up-steps and down-steps to generate internally contracted configuration functions. The new scheme deals with the closed-shell (hole) orbitals and external orbitals in the same manner and thus greatly simplifies calculations of coupling coefficients and CI matrix elements. As a result, the number of internal orbitals is no longer a bottleneck of MRCI calculations. The validity and efficiency of the new ic-MRCI code are tested by comparing with the corresponding WK code of the MOLPRO package. The energies obtained from the two codes are essentially identical, and the computational efficiencies of the two codes have their own advantages.

Numerical analysis of spin-orbit-coupled one-dimensional Fermi gas in a magnetic field

NASA Astrophysics Data System (ADS)

Chan, Y. H.

2015-06-01

Based on the density-matrix renormalization group and the infinite time-evolving block decimation methods we study the interacting spin-orbit-coupled 1D Fermi gas in a transverse magnetic field. We find that the system with an attractive interaction can have a polarized insulator phase, a superconducting (SC) phase, a Luther-Emery (LE) phase, and a band insulator phase as we vary the chemical potential and the strength of the magnetic field. Spin-orbit coupling (SOC) enhances the triplet pairing order at zero momentum in both the SC and the LE phase, which leads to an algebraically decaying correlation with the same exponent as that of the singlet pairing one. In contrast to the Fulde-Ferrell-Larkin-Ovchinnikov phase found in the spin imbalanced system without SOC, pairings at finite momentum in these two phases have larger exponents hence do not dictate the long-range behavior. We also test for the presence of Majorana fermions in this system. Unlike results from the mean-field study, we do not find positive evidence of Majorana fermions.

SevenOperators, a Mathematica script for harmonic oscillator nuclear matrix elements arising in semileptonic electroweak interactions

NASA Astrophysics Data System (ADS)

Haxton, Wick; Lunardini, Cecilia

2008-09-01

Semi-leptonic electroweak interactions in nuclei—such as β decay, μ capture, charged- and neutral-current neutrino reactions, and electron scattering—are described by a set of multipole operators carrying definite parity and angular momentum, obtained by projection from the underlying nuclear charge and three-current operators. If these nuclear operators are approximated by their one-body forms and expanded in the nucleon velocity through order |p→|/M, where p→ and M are the nucleon momentum and mass, a set of seven multipole operators is obtained. Nuclear structure calculations are often performed in a basis of Slater determinants formed from harmonic oscillator orbitals, a choice that allows translational invariance to be preserved. Harmonic-oscillator single-particle matrix elements of the multipole operators can be evaluated analytically and expressed in terms of finite polynomials in q, where q is the magnitude of the three-momentum transfer. While results for such matrix elements are available in tabular form, with certain restriction on quantum numbers, the task of determining the analytic form of a response function can still be quite tedious, requiring the folding of the tabulated matrix elements with the nuclear density matrix, and subsequent algebra to evaluate products of operators. Here we provide a Mathematica script for generating these matrix elements, which will allow users to carry out all such calculations by symbolic manipulation. This will eliminate the errors that may accompany hand calculations and speed the calculation of electroweak nuclear cross sections and rates. We illustrate the use of the new script by calculating the cross sections for charged- and neutral-current neutrino scattering in 12C. Program summaryProgram title: SevenOperators Catalogue identifier: AEAY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAY_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2227 No. of bytes in distributed program, including test data, etc.: 19 382 Distribution format: tar.gz Programming language: Mathematica Computer: Any computer running Mathematica; tested on Mac OS X PowerPC (32-bit) running Mathematica 6.0.0 Operating system: Any running Mathematica RAM: Memory requirements determined by Mathematica; 512 MB or greater RAM and hard drive space of at least 3.0 GB recommended Classification: 17.16, 17.19 Nature of problem: Algebraic evaluation of harmonic oscillator nuclear matrix elements for the one-body multipole operators governing semi-leptonic weak interactions, such as charged- or neutral-current neutrino scattering off nuclei. Solution method: Mathematica evaluation of associated angular momentum algebra and spherical Bessel function radial integrals. Running time: Depends on the complexity of the one-body density matrix employed, but times of a few seconds are typical.

Structure factors for tunneling ionization rates of molecules: General Hartree-Fock-based integral representation

NASA Astrophysics Data System (ADS)

Madsen, Lars Bojer; Jensen, Frank; Dnestryan, Andrey I.; Tolstikhin, Oleg I.

2017-07-01

In the leading-order approximation of the weak-field asymptotic theory (WFAT), the dependence of the tunneling ionization rate of a molecule in an electric field on its orientation with respect to the field is determined by the structure factor of the ionizing molecular orbital. The WFAT yields an expression for the structure factor in terms of a local property of the orbital in the asymptotic region. However, in general quantum chemistry approaches molecular orbitals are expanded in a Gaussian basis which does not reproduce their asymptotic behavior correctly. This hinders the application of the WFAT to polyatomic molecules, which are attracting increasing interest in strong-field physics. Recently, an integral-equation approach to the WFAT for tunneling ionization of one electron from an arbitrary potential has been developed. The structure factor is expressed in an integral form as a matrix element involving the ionizing orbital. The integral is not sensitive to the asymptotic behavior of the orbital, which resolves the difficulty mentioned above. Here, we extend the integral representation for the structure factor to many-electron systems treated within the Hartree-Fock method and show how it can be implemented on the basis of standard quantum chemistry software packages. We validate the methodology by considering noble-gas atoms and the CO molecule, for which accurate structure factors exist in the literature. We also present benchmark results for CO2 and for NH3 in the pyramidal and planar geometries.

A Comparison of Nonlinear Filters for Orbit Determination and Estimation

DTIC Science & Technology

1986-06-01

Com- mand uses a nonlinear least squares filter for element set maintenance for all objects orbiting the Earth (3). These objects, including active...initial state vector is the singularly averaged classical orbital element set provided by SPACECOM/DOA. The state vector in this research consists of...GSF (G) - - 26.0 36.7 GSF(A) 32.1 77.4 38.8 59.6 The Air Force Space Command is responsible for main- taining current orbital element sets for about

An identification method of orbit responses rooting in vibration analysis of rotor during touchdowns of active magnetic bearings

NASA Astrophysics Data System (ADS)

Liu, Tao; Lyu, Mindong; Wang, Zixi; Yan, Shaoze

2018-02-01

Identification of orbit responses can make the active protection operation more easily realize for active magnetic bearings (AMB) in case of touchdowns. This paper presents an identification method of the orbit responses rooting on signal processing of rotor displacements during touchdowns. The recognition method consists of two major steps. Firstly, the combined rub and bouncing is distinguished from the other orbit responses by the mathematical expectation of axis displacements of the rotor. Because when the combined rub and bouncing occurs, the rotor of AMB will not be always close to the touchdown bearings (TDB). Secondly, we recognize the pendulum vibration and the full rub by the Fourier spectrum of displacement in horizontal direction, as the frequency characteristics of the two responses are different. The principle of the whole identification algorithm is illustrated by two sets of signal generated by a dynamic model of the specific rotor-TDB system. The universality of the method is validated by other four sets of signal. Besides, the adaptability of noise is also tested by adding white noises with different strengths, and the result is promising. As the mathematical expectation and Discrete Fourier transform are major calculations of the algorithm, the calculation quantity of the algorithm is low, so it is fast, easily realized and embedded in the AMB controller, which has an important engineering value for the protection of AMBs during touchdowns.

Trajectory Control and Optimization for Responsive Spacecraft

DTIC Science & Technology

2012-03-22

Orbital Elements and Local-Vertical-Local-Horizontal Frame 10 2.3 Equinoctial Frame with respect to ECI Frame [17] . . . . . . . . . 14 3.1...position and velocity, classical orbital elements , and equinoctial elements . These methods are detailed in the following sections. 2.1.1 Inertial Position...trajectory. However, if the singularities are unavoidable equinoctial orbital elements could be used. 2.1.3 Equinoctial Elements . Equinoctial

How Different Variants of Orbit Diagrams Influence Student Explanations of the Seasons

ERIC Educational Resources Information Center

Lee, Victor R.

2010-01-01

The cause of the seasons is often associated with a very particular alternative conception: That the earth's orbit around the sun is highly elongated, and the differences in distance result in variations in temperature. It has been suggested that the standard diagrams used to depict the earth's orbit may be in some way responsible for the initial…

Assessment of MODIS and VIIRS Solar Diffuser On-Orbit Degradation

NASA Technical Reports Server (NTRS)

Xiong, Xiaoxiong; Fulbright, Jon; Angal, Amit; Wang, Zhipeng; Geng, Xu; Butler, Jim

2015-01-01

Both MODIS and VIIRS instruments use a solar diffuser (SD) for their reflective solar bands (RSB) on-orbit calibration. On-orbit changes in SD bi-directional reflectance factor (BRF) are tracked by a solar diffuser stability monitor (SDSM) using its alternate measurements of the sunlight reflected off the SD panel and direct sunlight through a fixed attenuation screen. The SDSM calibration data are collected by a number of filtered detectors, covering wavelengths from 0.41 to 0.94 micrometers. In this paper we describe briefly the Terra and Aqua MODIS and S-NPP VIIRS SDSM on-orbit operation and calibration activities and strategies, provide an overall assessment of their SDSM on-orbit performance, including wavelength-dependent changes in the SDSM detector responses and changes in their SD BRF, and discuss remaining challenging issues and their potential impact on RSB calibration quality. Due to different launch dates, operating configurations, and calibration frequencies, the Terra and Aqua MODIS and S-NPP VIIRS SD have experienced different amount of SD degradation. However, in general the shorter the wavelength, the larger is the SD on-orbit degradation. On the other hand, the larger changes in SDSM detector responses are observed at longer wavelengths in the near infrared (NIR).

Assessment of MODIS and VIIRS solar diffuser on-orbit degradation

NASA Astrophysics Data System (ADS)

Xiong, Xiaoxiong; Fulbright, Jon; Angal, Amit; Wang, Zhipeng; Geng, Xu; Butler, Jim

2015-09-01

Both MODIS and VIIRS instruments use a solar diffuser (SD) for their reflective solar bands (RSB) on-orbit calibration. On-orbit changes in SD bi-directional reflectance factor (BRF) are tracked by a solar diffuser stability monitor (SDSM) using its alternate measurements of the sunlight reflected off the SD panel and direct sunlight through a fixed attenuation screen. The SDSM calibration data are collected by a number of filtered detectors, covering wavelengths from 0.41 to 0.94μm. In this paper we describe briefly the Terra and Aqua MODIS and S-NPP VIIRS SDSM on-orbit operation and calibration activities and strategies, provide an overall assessment of their SDSM on-orbit performance, including wavelength-dependent changes in the SDSM detector responses and changes in their SD BRF, and discuss remaining challenging issues and their potential impact on RSB calibration quality. Due to different launch dates, operating configurations, and calibration frequencies, the Terra and Aqua MODIS and S-NPP VIIRS SD have experienced different amount of SD degradation. However, in general the shorter the wavelength, the larger is the SD on-orbit degradation. On the other hand, the larger changes in SDSM detector responses are observed at longer wavelengths in the near infrared (NIR).

CELLULAR CONTROL OF CONNECTIVE TISSUE MATRIX TENSION†

PubMed Central

Langevin, Helene M.; Nedergaard, Maiken; Howe, Alan

2013-01-01

The biomechanical behavior of connective tissue in response to stretching is generally attributed to the molecular composition and organization of its extracellular matrix. It also is becoming apparent that fibroblasts play an active role in regulating connective tissue tension. In response to static stretching of the tissue, fibroblasts expand within minutes by actively remodeling their cytoskeleton. This dynamic change in fibroblast shape contributes to the drop in tissue tension that occurs during viscoelastic relaxation. We propose that this response of fibroblasts plays a role in regulating extracellular fluid flow into the tissue, and protects against swelling when the matrix is stretched. This article reviews the evidence supporting possible mechanisms underlying this response including autocrine purinergic signaling. We also discuss fibroblast regulation of connective tissue tension with respect to lymphatic flow, immune function and cancer. PMID:23444198

Le Châtelier reciprocal relations and the mechanical analog

NASA Astrophysics Data System (ADS)

Gilmore, Robert

1983-08-01

Le Châtelier's principle is discussed carefully in terms of two sets of simple thermodynamic examples. The principle is then formulated quantitatively for general thermodynamic systems. The formulation is in terms of a perturbation-response matrix, the Le Châtelier matrix [L]. Le Châtelier's principle is contained in the diagonal elements of this matrix, all of which exceed one. These matrix elements describe the response of a system to a perturbation of either its extensive or intensive variables. These response ratios are inverses of each other. The Le Châtelier matrix is symmetric, so that a new set of thermodynamic reciprocal relations is derived. This quantitative formulation is illustrated by a single simple example which includes the original examples and shows the reciprocities among them. The assumptions underlying this new quantitative formulation of Le Châtelier's principle are general and applicable to a wide variety of nonthermodynamic systems. Le Châtelier's principle is formulated quantitatively for mechanical systems in static equilibrium, and mechanical examples of this formulation are given.

On the role of particle cracking in flow and fracture of metal matrix composites

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

Brockenbrough, J.R.; Zok, F.W.

1995-01-01

The flow response of particle-reinforced metal matrix composites is studied using finite element methods. Unit cells containing either intact or cracked particles in a power law hardening matrix are used to determine the corresponding asymptotic flow strengths. The effects of the hardening exponent and the elastic mismatch between the particles and the matrix on the flow response are examined. For comparison, the flow response of power law hardening solids containing penny-shaped cracks is also evaluated. The latter results are found to be in reasonable agreement with those corresponding to composites that contain low volume fractions of cracked particles. The asymptoticmore » results are used to develop a one-dimensional constitutive law for composites which undergo progressive damage during tensile straining. This law is used to evaluate the strain at the onset of plastic instability. It is proposed that the instability strain be used as a measure of tensile ductility when the particle content is low and the particles are uniformly distributed through the matrix.« less

Micromechanical modeling of damage growth in titanium based metal-matrix composites

NASA Technical Reports Server (NTRS)

Sherwood, James A.; Quimby, Howard M.

1994-01-01

The thermomechanical behavior of continuous-fiber reinforced titanium based metal-matrix composites (MMC) is studied using the finite element method. A thermoviscoplastic unified state variable constitutive theory is employed to capture inelastic and strain-rate sensitive behavior in the Timetal-21s matrix. The SCS-6 fibers are modeled as thermoplastic. The effects of residual stresses generated during the consolidation process on the tensile response of the composites are investigated. Unidirectional and cross-ply geometries are considered. Differences between the tensile responses in composites with perfectly bonded and completely debonded fiber/matrix interfaces are discussed. Model simulations for the completely debonded-interface condition are shown to correlate well with experimental results.

Atomic spectral-product representations of molecular electronic structure: metric matrices and atomic-product composition of molecular eigenfunctions.

PubMed

Ben-Nun, M; Mills, J D; Hinde, R J; Winstead, C L; Boatz, J A; Gallup, G A; Langhoff, P W

2009-07-02

Recent progress is reported in development of ab initio computational methods for the electronic structures of molecules employing the many-electron eigenstates of constituent atoms in spectral-product forms. The approach provides a universal atomic-product description of the electronic structure of matter as an alternative to more commonly employed valence-bond- or molecular-orbital-based representations. The Hamiltonian matrix in this representation is seen to comprise a sum over atomic energies and a pairwise sum over Coulombic interaction terms that depend only on the separations of the individual atomic pairs. Overall electron antisymmetry can be enforced by unitary transformation when appropriate, rather than as a possibly encumbering or unnecessary global constraint. The matrix representative of the antisymmetrizer in the spectral-product basis, which is equivalent to the metric matrix of the corresponding explicitly antisymmetric basis, provides the required transformation to antisymmetric or linearly independent states after Hamiltonian evaluation. Particular attention is focused in the present report on properties of the metric matrix and on the atomic-product compositions of molecular eigenstates as described in the spectral-product representations. Illustrative calculations are reported for simple but prototypically important diatomic (H(2), CH) and triatomic (H(3), CH(2)) molecules employing algorithms and computer codes devised recently for this purpose. This particular implementation of the approach combines Slater-orbital-based one- and two-electron integral evaluations, valence-bond constructions of standard tableau functions and matrices, and transformations to atomic eigenstate-product representations. The calculated metric matrices and corresponding potential energy surfaces obtained in this way elucidate a number of aspects of the spectral-product development, including the nature of closure in the representation, the general redundancy or linear dependence of its explicitly antisymmetrized form, the convergence of the apparently disparate atomic-product and explicitly antisymmetrized atomic-product forms to a common invariant subspace, and the nature of a chemical bonding descriptor provided by the atomic-product compositions of molecular eigenstates. Concluding remarks indicate additional studies in progress and the prognosis for performing atomic spectral-product calculations more generally and efficiently.

Charge Transfer in Collisions of S^4+ with H.

NASA Astrophysics Data System (ADS)

Stancil, P. C.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Zygelman, B.

2001-05-01

Charge transfer processes due to collisions of ground state S^4+ ions with atomic hydrogen were investigated for energies between 1 meV/u and 10 MeV/u using the quantum-mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC), and continuum distorted wave methods. The MOCC calculations utilized ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were explored, including different momentum and radial distributions for the initial state, as well as effective charge and quantum-defect models to determine the corresponding quantum state after capture into final partially-stripped S^3+ excited classical states. Hydrogen target isotope effects were explored and rate coefficients for temperatures between 100 and 10^6 K will be presented

Charge Transfer in Collisions of S^4+ with He.

NASA Astrophysics Data System (ADS)

Wang, J. G.; Stancil, P. C.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Zygelman, B.

2001-05-01

Charge transfer processes due to collisions of ground state S^4+ ions with atomic helium were investigated for energies between 0.1 meV/u and 10 MeV/u. Total and state-selective cross sections and rate coefficients were obtained utilizing the quantum-mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC), and continuum distorted wave methods. The MOCC calculations utilized ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were also explored. Previous data are limited to an earlier Landau-Zener calculation of the total rate coefficient for which our results are two orders of magnitude larger. An observed multichannel interference effect in the MOCC results will also be discussed.

A control method of the rotor re-levitation for different orbit responses during touchdowns in active magnetic bearings

NASA Astrophysics Data System (ADS)

Lyu, Mindong; Liu, Tao; Wang, Zixi; Yan, Shaoze; Jia, Xiaohong; Wang, Yuming

2018-05-01

Touchdown can make active magnetic bearings (AMB) unable to work, and bring severe damages to touchdown bearings (TDB). To resolve it, we presents a novel re-levitation method consisting of two operations, i.e., orbit response recognition and rotor re-levitation. In the operation of orbit response recognition, the three orbit responses (pendulum vibration, combined rub and bouncing, and full rub) can be identified by the expectation of radial displacement of rotor and expectation of instantaneous frequency (IF) of rotor motion in the sampling period. In the rotor re-levitation operation, a decentralized PID control algorithm is employed for pendulum vibration and combined rub and bouncing, and the decentralized PID control algorithm and another whirl damping algorithm, in which the weighting factor is determined by the whirl frequency, are jointly executed for the full rub. The method has been demonstrated by the simulation results of an AMB model. The results reveal that the method is effective in actively suppressing the whirl motion and promptly re-levitating the rotor. As the PID control algorithm and the simple operations of signal processing are employed, the algorithm has a low computation intensity, which makes it more easily realized in practical applications.

Success of intra-arterial chemotherapy (chemosurgery) for retinoblastoma: effect of orbitovascular anatomy.

PubMed

Marr, Brian P; Hung, Crystal; Gobin, Yves P; Dunkel, Ira J; Brodie, Scott E; Abramson, David H

2012-02-01

To review results of orbital angiography performed during intra-arterial chemotherapy (chemosurgery) for treatment of retinoblastoma to assess the association of angiographic variability in orbitovascular anatomy with tumor response and outcomes. Medical records and 64 orbital angiograms were reviewed for 56 pediatric patients with retinoblastoma undergoing chemosurgery using a combination of melphalan hydrochloride, topotecan hydrochloride, or carboplatin. The major orbital arteries and capillary blush patterns were graded, and tumor response and recurrence were compared using the log-rank and Fisher exact tests. Statistically significant variables for tumor response were lacrimal artery prominence (P = .001), previous treatment (P = .003), and lacrimal blush (P = .004). The only statistically significant variable for vitreous seed response was ciliary body blush (P = .03). Statistically significant variables influencing time to recurrence and time to enucleation were choroidal blush absence (P = .01) and lacrimal artery presence (P = .03), respectively. The success of intra-arterial chemotherapy is dependent on delivery of drug to the target tumor within the eye via the ophthalmic artery. Because of the small volume of drug used (0.50-1.25 mL per treatment) and the selectivity of catheterization, variables affecting orbital blood flow greatly influence drug delivery and the success of chemosurgery.

Matrix quality and disturbance frequency drive evolution of species behavior at habitat boundaries.

PubMed

Martin, Amanda E; Fahrig, Lenore

2015-12-01

Previous theoretical studies suggest that a species' landscape should influence the evolution of its dispersal characteristics, because landscape structure affects the costs and benefits of dispersal. However, these studies have not considered the evolution of boundary crossing, that is, the tendency of animals to cross from habitat to nonhabitat ("matrix"). It is important to understand this dispersal behavior, because of its effects on the probability of population persistence. Boundary-crossing behavior drives the rate of interaction with matrix, and thus, it influences the rate of movement among populations and the risk of dispersal mortality. We used an individual-based, spatially explicit model to simulate the evolution of boundary crossing in response to landscape structure. Our simulations predict higher evolved probabilities of boundary crossing in landscapes with more habitat, less fragmented habitat, higher-quality matrix, and more frequent disturbances (i.e., fewer generations between local population extinction events). Unexpectedly, our simulations also suggest that matrix quality and disturbance frequency have much stronger effects on the evolution of boundary crossing than either habitat amount or habitat fragmentation. Our results suggest that boundary-crossing responses are most affected by the costs of dispersal through matrix and the benefits of escaping local extinction events. Evolution of optimal behavior at habitat boundaries in response to the landscape may have implications for species in human-altered landscapes, because this behavior may become suboptimal if the landscape changes faster than the species' evolutionary response to that change. Understanding how matrix quality and habitat disturbance drive evolution of behavior at boundaries, and how this in turn influences the extinction risk of species in human-altered landscapes should help us identify species of conservation concern and target them for management.

Pointwise influence matrices for functional-response regression.

PubMed

Reiss, Philip T; Huang, Lei; Wu, Pei-Shien; Chen, Huaihou; Colcombe, Stan

2017-12-01

We extend the notion of an influence or hat matrix to regression with functional responses and scalar predictors. For responses depending linearly on a set of predictors, our definition is shown to reduce to the conventional influence matrix for linear models. The pointwise degrees of freedom, the trace of the pointwise influence matrix, are shown to have an adaptivity property that motivates a two-step bivariate smoother for modeling nonlinear dependence on a single predictor. This procedure adapts to varying complexity of the nonlinear model at different locations along the function, and thereby achieves better performance than competing tensor product smoothers in an analysis of the development of white matter microstructure in the brain. © 2017, The International Biometric Society.

Orbital cortex neuronal responses during an odor-based conditioned associative task in rats.

PubMed

Yonemori, M; Nishijo, H; Uwano, T; Tamura, R; Furuta, I; Kawasaki, M; Takashima, Y; Ono, T

2000-01-01

Neuronal activity in the rat orbital cortex during discrimination of various odors [five volatile organic compounds (acetophenone, isoamyl acetate, cyclohexanone, p-cymene and 1,8-cineole), and food- and cosmetic-related odorants (black pepper, cheese, rose and perfume)] and other conditioned sensory stimuli (tones, light and air puff) was recorded and compared with behavioral responses to the same odors (black pepper, cheese, rose and perfume). In a neurophysiological study, the rats were trained to lick a spout that protruded close to its mouth to obtain sucrose or intracranial self-stimulation reward after presentation of conditioned stimuli. Of 150 orbital cortex neurons recorded during the task, 65 responded to one or more types of sensory stimuli. Of these, 73.8% (48/65) responded during presentation of an odor. Although the mean breadth of responsiveness (entropy) of the olfactory neurons based on the responses to five volatile organic compounds and air (control) was rather high (0.795), these stimuli were well discriminated in an odor space resulting from multidimensional scaling using Pearson's correlation coefficients between the stimuli. In a behavioral study, a rat was housed in an equilateral octagonal cage, with free access to food and choice among eight levers, four of which elicited only water (no odor, controls), and four of which elicited both water and one of four odors (black pepper, cheese, rose or perfume). Lever presses for each odor and control were counted. Distributions of these five stimuli (four odors and air) in an odor space derived from the multidimensional scaling using Pearson's correlation coefficients based on behavioral responses were very similar to those based on neuronal responses to the same five stimuli. Furthermore, Pearson's correlation coefficients between the same five stimuli based on the neuronal responses and those based on behavioral responses were significantly correlated. The results demonstrated a pivotal role of the rat orbital cortex in olfactory sensory processing and suggest that the orbital cortex is important in the manifestation of various motivated behaviors of the animals, including odor-guided motivational behaviors (odor preference).

Application of Numerical Integration and Data Fusion in Unit Vector Method

NASA Astrophysics Data System (ADS)

Zhang, J.

2012-01-01

The Unit Vector Method (UVM) is a series of orbit determination methods which are designed by Purple Mountain Observatory (PMO) and have been applied extensively. It gets the conditional equations for different kinds of data by projecting the basic equation to different unit vectors, and it suits for weighted process for different kinds of data. The high-precision data can play a major role in orbit determination, and accuracy of orbit determination is improved obviously. The improved UVM (PUVM2) promoted the UVM from initial orbit determination to orbit improvement, and unified the initial orbit determination and orbit improvement dynamically. The precision and efficiency are improved further. In this thesis, further research work has been done based on the UVM: Firstly, for the improvement of methods and techniques for observation, the types and decision of the observational data are improved substantially, it is also asked to improve the decision of orbit determination. The analytical perturbation can not meet the requirement. So, the numerical integration for calculating the perturbation has been introduced into the UVM. The accuracy of dynamical model suits for the accuracy of the real data, and the condition equations of UVM are modified accordingly. The accuracy of orbit determination is improved further. Secondly, data fusion method has been introduced into the UVM. The convergence mechanism and the defect of weighted strategy have been made clear in original UVM. The problem has been solved in this method, the calculation of approximate state transition matrix is simplified and the weighted strategy has been improved for the data with different dimension and different precision. Results of orbit determination of simulation and real data show that the work of this thesis is effective: (1) After the numerical integration has been introduced into the UVM, the accuracy of orbit determination is improved obviously, and it suits for the high-accuracy data of available observation apparatus. Compare with the classical differential improvement with the numerical integration, its calculation speed is also improved obviously. (2) After data fusion method has been introduced into the UVM, weighted distribution accords rationally with the accuracy of different kinds of data, all data are fully used and the new method is also good at numerical stability and rational weighted distribution.

Dynamics of Debris Motion and the Collision Hazard to Spacecraft Resulting from an Orbital Breakup

DTIC Science & Technology

1988-01-01

Time, Clohessy - Wiltshire and Torus Approximation ....................................... 44 21. J2 Parameters, C1 , C2 , C3, versus Av; 200-nmi...revolving about the same gravitational attracting mass is the Clohessy - Wiltshire equations. In matrix form, the analytical solution is 38 r 42 x I 6(wt...can determine the range of validity of the Clohessy - Wiltshire equations. 3.3 RESULTS The range of validity can be determined by comparing the effects

Precise satellite orbit determination with particular application to ERS-1

NASA Astrophysics Data System (ADS)

Fernandes, Maria Joana Afonso Pereira

The motivation behind this study is twofold. First to assess the accuracy of ERS-1 long arc ephemerides using state of the art models. Second, to develop improved methods for determining precise ERS-1 orbits using either short or long arc techniques. The SATAN programs, for the computation of satellite orbits using laser data were used. Several facilities were added to the original programs: the processing of PRARE range and altimeter data, and a number of algorithms that allow more flexible solutions by adjusting a number of additional parameters. The first part of this study, before the launch of ERS-1, was done with SEAS AT data. The accuracy of SEASAT orbits computed with PRARE simulated data has been determined. The effect of temporal distribution of tracking data along the arc and the extent to which altimetry can replace range data have been investigated. The second part starts with the computation of ERS-1 long arc solutions using laser data. Some aspects of modelling the two main forces affecting ERS-l's orbit are investigated. With regard to the gravitational forces, the adjustment of a set of geopotential coefficients has been considered. With respect to atmospheric drag, extensive research has been carried out on determining the influence on orbit accuracy of the measurements of solar fluxes (P10.7 indices) and geomagnetic activity (Kp indices) used by the atmospheric model in the computation of atmospheric density at satellite height. Two new short arc methods have been developed: the Constrained and the Bayesian method. Both methods are dynamic and consist of solving for the 6 osculating elements. Using different techniques, both methods overcome the problem of normal matrix ill- conditioning by constraining the solution. The accuracy and applicability of these methods are discussed and compared with the traditional non-dynamic TAR method.

Effectiveness of GNSS disposal strategies

NASA Astrophysics Data System (ADS)

Alessi, E. M.; Rossi, A.; Valsecchi, G. B.; Anselmo, L.; Pardini, C.; Colombo, C.; Lewis, H. G.; Daquin, J.; Deleflie, F.; Vasile, M.; Zuiani, F.; Merz, K.

2014-06-01

The management of the Global Navigation Satellite Systems (GNSS) and of the Medium Earth Orbit (MEO) region as a whole is a subject that cannot be deferred, due to the growing exploitation and launch rate in that orbital regime. The advent of the European Galileo and the Chinese Beidou constellations significantly added complexity to the system and calls for an adequate global view on the four constellations present in operation. The operation procedures, including maintenance and disposal practices, of the constellations currently deployed were analyzed in order to asses a proper reference simulation scenario. The complex dynamics of the MEO region with all the geopotential and lunisolar resonances was studied to better identify the proper end-of-life orbit for every proposed strategy, taking into account and, whenever possible, exploiting the orbital dynamics in this peculiar region of space. The possibility to exploit low thrust propulsion or non gravitational perturbations with passive de-orbiting devices (and a combination of the two) was analyzed, in view of possible applications in the design of the future generations of the constellations satellites. Several upgrades in the long-term evolution software SDM and DAMAGE were undertaken to properly handle the constellation simulations in every aspect from constellation maintenance to orbital dynamics. A thorough approach considering the full time evolving covariance matrix associated with every object was implemented in SDM to compute the collision risk and associated maneuver rate for the constellation satellites. Once the software upgrades will be completed, the effectiveness of the different disposal strategies will be analyzed in terms of residual collision risk and avoidance maneuvers rate. This work was performed under the ESA/GSP Contract no. 4000107201/12/F/MOS.

Effects of Colored Noise on Periodic Orbits in a One-Dimensional Map

NASA Astrophysics Data System (ADS)

Li, Feng-Guo; Ai, Bao-Quan

2011-06-01

Noise can induce inverse period-doubling transition and chaos. The effects of the colored noise on periodic orbits, of the different periodic sequences in the logistic map, are investigated. It is found that the dynamical behaviors of the orbits, induced by an exponentially correlated colored noise, are different in the mergence of transition, and the effects of the noise intensity on their dynamical behaviors are different from the effects of the correlation time of noise. Remarkably, the noise can induce new periodic orbits, namely, two new orbits emerge in the period-four sequence at the bifurcation parameter value μ = 3.5, four new orbits in the period-eight sequence at μ = 3.55, and three new orbits in the period-six sequence at μ = 3.846, respectively. Moreover, the dynamical behaviors of the new orbits clearly show the resonancelike response to the colored noise.

Particle Engulfment and Pushing by Solidifying Interfaces: USMP-4 One Year Report

NASA Technical Reports Server (NTRS)

Stefanescu, D. M.; Juretzko, F. R.; Catalina, A. V.; Sen, S.; Curreri, P.; Schmitt, C.

1999-01-01

The experiment Particle Pushing and Engulfment by Solidifying Interfaces (PEP) was conducted during the USMP-4 (United States Microgravity Payload-4) mission on board the shuttle Columbia in November 1997. This experiment has its place within the framework of a long-term scientific effort to understand the physics of particle pushing. The first flight experiment of this kind was performed with a metal matrix composite on board STS-78 in the summer of 1996. The use of opaque matrices limits the evaluation to pre-and post-flight comparison of particle locations within the sample. By using transparent matrices the interaction of one or multiple particles with an advancing solid/liquid (SL) interface can be studied in-situ. If this observation can then directly be transmitted from the orbiter to the scientists by video down-link, a real-time execution of the experiment is possible in a micro-gravity environment. Part of this experiment was an extensive training of the payload specialists to perform the experiment in orbit. This was further enhanced by the availability of video down-link and direct communication with the astronauts. Even though the PEP experiment is aimed at understanding the interaction of a liquid/solid interface with insoluble particles and thus is fundamental in scope, the prospective applications are not. Possible applications range from improved metal matrix composites to understanding and preventing frost heaving affecting roads.

Atomic orbital-based SOS-MP2 with tensor hypercontraction. II. Local tensor hypercontraction

NASA Astrophysics Data System (ADS)

Song, Chenchen; Martínez, Todd J.

2017-01-01

In the first paper of the series [Paper I, C. Song and T. J. Martinez, J. Chem. Phys. 144, 174111 (2016)], we showed how tensor-hypercontracted (THC) SOS-MP2 could be accelerated by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs). This reduced the formal scaling of the SOS-MP2 energy calculation to cubic with respect to system size. The computational bottleneck then becomes the THC metric matrix inversion, which scales cubically with a large prefactor. In this work, the local THC approximation is proposed to reduce the computational cost of inverting the THC metric matrix to linear scaling with respect to molecular size. By doing so, we have removed the primary bottleneck to THC-SOS-MP2 calculations on large molecules with O(1000) atoms. The errors introduced by the local THC approximation are less than 0.6 kcal/mol for molecules with up to 200 atoms and 3300 basis functions. Together with the graphical processing unit techniques and locality-exploiting approaches introduced in previous work, the scaled opposite spin MP2 (SOS-MP2) calculations exhibit O(N2.5) scaling in practice up to 10 000 basis functions. The new algorithms make it feasible to carry out SOS-MP2 calculations on small proteins like ubiquitin (1231 atoms/10 294 atomic basis functions) on a single node in less than a day.

Atomic orbital-based SOS-MP2 with tensor hypercontraction. II. Local tensor hypercontraction.

PubMed

Song, Chenchen; Martínez, Todd J

2017-01-21

In the first paper of the series [Paper I, C. Song and T. J. Martinez, J. Chem. Phys. 144, 174111 (2016)], we showed how tensor-hypercontracted (THC) SOS-MP2 could be accelerated by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs). This reduced the formal scaling of the SOS-MP2 energy calculation to cubic with respect to system size. The computational bottleneck then becomes the THC metric matrix inversion, which scales cubically with a large prefactor. In this work, the local THC approximation is proposed to reduce the computational cost of inverting the THC metric matrix to linear scaling with respect to molecular size. By doing so, we have removed the primary bottleneck to THC-SOS-MP2 calculations on large molecules with O(1000) atoms. The errors introduced by the local THC approximation are less than 0.6 kcal/mol for molecules with up to 200 atoms and 3300 basis functions. Together with the graphical processing unit techniques and locality-exploiting approaches introduced in previous work, the scaled opposite spin MP2 (SOS-MP2) calculations exhibit O(N 2.5 ) scaling in practice up to 10 000 basis functions. The new algorithms make it feasible to carry out SOS-MP2 calculations on small proteins like ubiquitin (1231 atoms/10 294 atomic basis functions) on a single node in less than a day.

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer.

PubMed

Kurashige, Yuki; Yanai, Takeshi

2011-09-07

We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method reproduces the solution of the complete active space with second-order perturbation theory (CASPT2) when the DMRG reference function is represented by a sufficiently large number of renormalized many-body basis, thereby being named DMRG-CASPT2 method. The DMRG-SCF is able to describe non-dynamical correlation with large active space that is insurmountable to the conventional CASSCF method, while the second-order perturbation theory provides an efficient description of dynamical correlation effects. The capability of our implementation is demonstrated for an application to the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems that require best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets. The DMRG-CASPT2/cc-pwCV5Z calculations were performed with a large (3d double-shell) active space consisting of 28 orbitals. Our approach using large-size DMRG reference addressed the problems of why the dissociation energy is largely overestimated by CASPT2 with the small active space consisting of 12 orbitals (3d4s), and also is oversensitive to the choice of the zeroth-order Hamiltonian. © 2011 American Institute of Physics

Cytoskeletal remodeling of connective tissue fibroblasts in response to static stretch is dependent on matrix material properties

PubMed Central

Abbott, Rosalyn D; Koptiuch, Cathryn; Iatridis, James C; Howe, Alan K; Badger, Gary J; Langevin, Helene M

2012-01-01

In areolar “loose” connective tissue, fibroblasts remodel their cytoskeleton within minutes in response to static stretch resulting in increased cell body cross-sectional area that relaxes the tissue to a lower state of resting tension. It remains unknown whether the loosely arranged collagen matrix, characteristic of areolar connective tissue, is required for this cytoskeletal response to occur. The purpose of this study was to evaluate cytoskeletal remodeling of fibroblasts in and dissociated from areolar and dense connective tissue in response to 2 hours of static stretch in both native tissue and collagen gels of varying crosslinking. Rheometric testing indicated that the areolar connective tissue had a lower dynamic modulus and was more viscous than the dense connective tissue. In response to stretch, cells within the more compliant areolar connective tissue adopted a large “sheet-like” morphology that was in contrast to the smaller dendritic morphology in the dense connective tissue. By adjusting the in vitro collagen crosslinking, and the resulting dynamic modulus, it was demonstrated that cells dissociated from dense connective tissue are capable of responding when seeded into a compliant matrix, while cells dissociated from areolar connective tissue can lose their ability to respond when their matrix becomes stiffer. This set of experiments indicated stretch-induced fibroblast expansion was dependent on the distinct matrix material properties of areolar connective tissues as opposed to the cells’ tissue of origin. These results also suggest that disease and pathological processes with increased crosslinks, such as diabetes and fibrosis, could impair fibroblast responsiveness in connective tissues. PMID:22552950

Singlet and doublet states UV-vis spectrum and electronic properties of 3-methylchrysene and 4-methylchrysene in glass matrix.

PubMed

Husain, Mudassir M; Tandon, H C; Varadwaj, Pradeep R

2008-03-01

The ultraviolet-visual spectrum of 3-methylchrysene, 4-methylchrysene and their radical cations formed by ultraviolet radiations, were measured in glass matrix at the room temperature. In the measured singlet state spectrum we were able to identify the alpha, p, beta, beta' (Clar's) or (1)L(b), (1)L(a)(1)B(b), (1)B(a) (Platt's notation) bands. The presence of alpha, beta or (1)L(b), (1)B(b) was confirmed by calculating their wavelength ratio lambda(alpha)/lambda(beta). Since matrix induces perturbation in the measured spectrum; it becomes necessary to take into account the perturbation while computing the spectrum. An effort has been made in this work to simulate the electronic spectrum in the same environment as is measured. This study presents the first calculated spectrum of these systems and their cations in glass matrix by semi empirical methods. To observe the magnitude of perturbation and hence to see the spectral shift in glass matrix, the spectrum was calculated in the free state as well. Spectral properties such as frontier orbitals gap, dipole moment, mean polarizabilities and its tensors were also computed both in glass matrix and free state using semiemperical method. The measured bands of 3-methylchrysene cation at wavelength 416.50 and 473.85 nm closely match with the available diffuse intersteallar bands (DIBs) at 417.55 and 472.64 nm, respectively. Also the observed 474.85 nm band of 4-methylchrysene cation matches the DIB at 476.00 nm.

Reviews, Software.

ERIC Educational Resources Information Center

Science Teacher, 1988

1988-01-01

Reviews two software programs for Apple series computers. Includes "Orbital Mech," a basic planetary orbital simulation for the Macintosh, and "START: Stimulus and Response Tools for Experiments in Memory, Learning, Cognition, and Perception," a program that demonstrates basic psychological principles and experiments. (CW)

Initial On-Orbit Radiometric Calibration of the Suomi NPP VIIRS Reflective Solar Bands

NASA Technical Reports Server (NTRS)

Lei, Ning; Wang, Zhipeng; Fulbright, Jon; Lee, Shihyan; McIntire, Jeff; Chiang, Vincent; Xiong, Jack

2012-01-01

The on-orbit radiometric response calibration of the VISible/Near InfraRed (VISNIR) and the Short-Wave InfraRed (SWIR) bands of the Visible/Infrared Imager/Radiometer Suite (VIIRS) aboard the Suomi National Polar-orbiting Partnership (NPP) satellite is carried out through a Solar Diffuser (SD). The transmittance of the SD screen and the SD's Bidirectional Reflectance Distribution Function (BRDF) are measured before launch and tabulated, allowing the VIIRS sensor aperture spectral radiance to be accurately determined. The radiometric response of a detector is described by a quadratic polynomial of the detector?s digital number (dn). The coefficients were determined before launch. Once on orbit, the coefficients are assumed to change by a common factor: the F-factor. The radiance scattered from the SD allows the determination of the F-factor. In this Proceeding, we describe the methodology and the associated algorithms in the determination of the F-factors and discuss the results.

Risk to space sustainability from large constellations of satellites

NASA Astrophysics Data System (ADS)

Bastida Virgili, B.; Dolado, J. C.; Lewis, H. G.; Radtke, J.; Krag, H.; Revelin, B.; Cazaux, C.; Colombo, C.; Crowther, R.; Metz, M.

2016-09-01

The number of artificial objects in orbit continues to increase and, with it, a key threat to space sustainability. In response, space agencies have identified a set of mitigation guidelines aimed at enabling space users to reduce the generation of space debris by, for example, limiting the orbital lifetime of their spacecraft and launcher stages after the end of their mission. Planned, large constellations of satellites in low Earth orbit (LEO), though addressing the lack of basic internet coverage in some world regions, may disrupt the sustainability of the space environment enabled by these mitigation practices. We analyse the response of the space object population to the introduction of a large constellation conforming to the post-mission disposal guideline with differing levels of success and with different disposal orbit options. The results show that a high success rate of post-mission disposal by constellation satellites is a key driver for space sustainability.

Uncertainty of InSAR velocity fields for measuring long-wavelength displacement

NASA Astrophysics Data System (ADS)

Fattahi, H.; Amelung, F.

2014-12-01

Long-wavelength artifacts in InSAR data are the main limitation to measure long-wavelength displacement; they are traditionally attributed mainly to the inaccuracy of the satellite orbits (orbital errors). However, most satellites are precisely tracked resulting in uncertainties of orbits of 2-10 cm. Orbits of these satellites are thus precise enough to obtain precise velocity fields with uncertainties better than 1 mm/yr/100 km for older satellites (e.g. Envisat) and better than 0.2 mm/yr/100 km for modern satellites (e.g. TerraSAR-X and Sentinel-1) [Fattahi & Amelung, 2014]. Such accurate velocity fields are achievable if long-wavelength artifacts from sources other than orbital errors are identified and corrected for. We present a modified Small Baseline approach to measure long-wavelength deformation and evaluate the uncertainty of these measurements. We use a redundant network of interferograms for detection and correction of unwrapping errors to ensure the unbiased estimation of phase history. We distinguish between different sources of long-wavelength artifacts and correct those introduced by atmospheric delay, topographic residuals, timing errors, processing approximations and hardware issues. We evaluate the uncertainty of the velocity fields using a covariance matrix with the contributions from orbital errors and residual atmospheric delay. For contributions from the orbital errors we consider the standard deviation of velocity gradients in range and azimuth directions as a function of orbital uncertainty. For contributions from the residual atmospheric delay we use several approaches including the structure functions of InSAR time-series epochs, the predicted delay from numerical weather models and estimated wet delay from optical imagery. We validate this InSAR approach for measuring long-wavelength deformation by comparing InSAR velocity fields over ~500 km long swath across the southern San Andreas fault system with independent GPS velocities and examine the estimated uncertainties in several non-deforming areas. We show the efficiency of the approach to study the continental deformation across the Chaman fault system at the western Indian plate boundary. Ref: Fattahi, H., & Amelung, F., (2014), InSAR uncertainty due to orbital errors, Geophys, J. Int (in press).

Agar/gelatin bilayer gel matrix fabricated by simple thermo-responsive sol-gel transition method.

PubMed

Wang, Yifeng; Dong, Meng; Guo, Mengmeng; Wang, Xia; Zhou, Jing; Lei, Jian; Guo, Chuanhang; Qin, Chaoran

2017-08-01

We present a simple and environmentally-friendly method to generate an agar/gelatin bilayer gel matrix for further biomedical applications. In this method, the thermally responsive sol-gel transitions of agar and gelatin combined with the different transition temperatures are exquisitely employed to fabricate the agar/gelatin bilayer gel matrix and achieve separate loading for various materials (e.g., drugs, fluorescent materials, and nanoparticles). Importantly, the resulting bilayer gel matrix provides two different biopolymer environments (a polysaccharide environment vs a protein environment) with a well-defined border, which allows the loaded materials in different layers to retain their original properties (e.g., magnetism and fluorescence) and reduce mutual interference. In addition, the loaded materials in the bilayer gel matrix exhibit an interesting release behavior under the control of thermal stimuli. Consequently, the resulting agar/gelatin bilayer gel matrix is a promising candidate for biomedical applications in drug delivery, controlled release, fluorescence labeling, and bio-imaging. Copyright © 2017 Elsevier B.V. All rights reserved.

Matrix viscoplasticity and its shielding by active mechanics in microtissue models: experiments and mathematical modeling

NASA Astrophysics Data System (ADS)

Liu, Alan S.; Wang, Hailong; Copeland, Craig R.; Chen, Christopher S.; Shenoy, Vivek B.; Reich, Daniel H.

2016-09-01

The biomechanical behavior of tissues under mechanical stimulation is critically important to physiological function. We report a combined experimental and modeling study of bioengineered 3D smooth muscle microtissues that reveals a previously unappreciated interaction between active cell mechanics and the viscoplastic properties of the extracellular matrix. The microtissues’ response to stretch/unstretch actuations, as probed by microcantilever force sensors, was dominated by cellular actomyosin dynamics. However, cell lysis revealed a viscoplastic response of the underlying model collagen/fibrin matrix. A model coupling Hill-type actomyosin dynamics with a plastic perfectly viscoplastic description of the matrix quantitatively accounts for the microtissue dynamics, including notably the cells’ shielding of the matrix plasticity. Stretch measurements of single cells confirmed the active cell dynamics, and were well described by a single-cell version of our model. These results reveal the need for new focus on matrix plasticity and its interactions with active cell mechanics in describing tissue dynamics.

Matrix viscoplasticity and its shielding by active mechanics in microtissue models: experiments and mathematical modeling

PubMed Central

Liu, Alan S.; Wang, Hailong; Copeland, Craig R.; Chen, Christopher S.; Shenoy, Vivek B.; Reich, Daniel H.

2016-01-01

The biomechanical behavior of tissues under mechanical stimulation is critically important to physiological function. We report a combined experimental and modeling study of bioengineered 3D smooth muscle microtissues that reveals a previously unappreciated interaction between active cell mechanics and the viscoplastic properties of the extracellular matrix. The microtissues’ response to stretch/unstretch actuations, as probed by microcantilever force sensors, was dominated by cellular actomyosin dynamics. However, cell lysis revealed a viscoplastic response of the underlying model collagen/fibrin matrix. A model coupling Hill-type actomyosin dynamics with a plastic perfectly viscoplastic description of the matrix quantitatively accounts for the microtissue dynamics, including notably the cells’ shielding of the matrix plasticity. Stretch measurements of single cells confirmed the active cell dynamics, and were well described by a single-cell version of our model. These results reveal the need for new focus on matrix plasticity and its interactions with active cell mechanics in describing tissue dynamics. PMID:27671239

The Importance of Semi-Major Axis Knowledge in the Determination of Near-Circular Orbits

NASA Technical Reports Server (NTRS)

Carpenter, J. Russell; Schiesser, Emil R.

1998-01-01

Modem orbit determination has mostly been accomplished using Cartesian coordinates. This usage has carried over in recent years to the use of GPS for satellite orbit determination. The unprecedented positioning accuracy of GPS has tended to focus attention more on the system's capability to locate the spacecraft's location at a particular epoch than on its accuracy in determination of the orbit, per se. As is well-known, the latter depends on a coordinated knowledge of position, velocity, and the correlation between their errors. Failure to determine a properly coordinated position/velocity state vector at a given epoch can lead to an epoch state that does not propagate well, and/or may not be usable for the execution of orbit adjustment maneuvers. For the quite common case of near-circular orbits, the degree to which position and velocity estimates are properly coordinated is largely captured by the error in semi-major axis (SMA) they jointly produce. Figure 1 depicts the relationships among radius error, speed error, and their correlation which exist for a typical low altitude Earth orbit. Two familiar consequences are the relationship Figure 1 shows are the following: (1) downrange position error grows at the per orbit rate of 3(pi) times the SMA error; (2) a velocity change imparted to the orbit will have an error of (pi) divided by the orbit period times the SMA error. A less familiar consequence occurs in the problem of initializing the covariance matrix for a sequential orbit determination filter. An initial covariance consistent with orbital dynamics should be used if the covariance is to propagate well. Properly accounting for the SMA error of the initial state in the construction of the initial covariance accomplishes half of this objective, by specifying the partition of the covariance corresponding to down-track position and radial velocity errors. The remainder of the in-plane covariance partition may be specified in terms of the flight path angle error of the initial state. Figure 2 illustrates the effect of properly and not properly initializing a covariance. This figure was produced by propagating the covariance shown on the plot, without process noise, in a circular low Earth orbit whose period is 5828.5 seconds. The upper subplot, in which the proper relationships among position, velocity, and their correlation has been used, shows overall error growth, in terms of the standard deviations of the inertial position coordinates, of about half of the lower subplot, whose initial covariance was based on other considerations.

Sinus opacification associated with exacerbation of thyroid eye disease.

PubMed

Abazari, Azin; Chak, Garrick; Feldon, Steven E

2010-01-01

To describe the association of sinus opacification with exacerbation of thyroid eye disease. Three cases followed orbital decompression performed when disease was quiescent and one case occurred without prior orbital or sinus surgery. Retrospective observational case series. Four patients' charts were retrospectively reviewed. Three patients with thyroid eye disease (TED), whose ophthalmopathy was stable after orbital decompression surgery, experienced recurrence of TED signs and symptoms after development of sinus inflammation. The fourth patient with TED did not have orbital surgery but presented with unilateral ophthalmopathy and ipsilateral sinus opacification. Paranasal sinus disease can exacerbate TED, possibly through a nonspecific inflammatory response. Minimizing inflammation proximal to the orbit may afford some protection against progression of the orbital process occurring in TED.

PARTITIONING TUNGSTEN BETWEEN MATRIX PRECURSORS AND CHONDRULE PRECURSORS THROUGH RELATIVE SETTLING

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

Hubbard, Alexander, E-mail: ahubbard@amnh.org

2016-08-01

Recent studies of chondrites have found a tungsten isotopic anomaly between chondrules and matrix. Given the refractory nature of tungsten, this implies that W was carried into the solar nebula by at least two distinct families of pre-solar grains. The observed chondrule/matrix split requires that the distinct families were kept separate during the dust coagulation process, and that the two families of grain interacted with the chondrule formation mechanism differently. We take the co-existence of different families of solids in the same general orbital region at the chondrule-precursor size as given, and explore the requirements for them to have interactedmore » with the chondrule formation process at significantly different rates. We show that this sorting of families of solids into chondrule- and matrix-destined dust had to have been at least as powerful a sorting mechanism as the relative settling of aerodynamically distinct grains at least two scale heights above the midplane. The requirement that the chondrule formation mechanism was correlated in some fashion with a dust-grain sorting mechanism argues strongly for spatially localized chondrule formation mechanisms such as turbulent dissipation in non-thermally ionized disk surface layers, and argues against volume-filling mechanisms such as planetesimal bow shocks.« less

Modeling of Global BEAM Structure for Evaluation of MMOD Impacts to Support Development of a Health Monitoring System

NASA Technical Reports Server (NTRS)

Lyle, Karen H.; Vassilakos, Gregory J.

2015-01-01

This report summarizes the initial modeling of the global response of the Bigelow Expandable Activity Module (BEAM) to micrometeorite and orbital debris(MMOD) impacts using a structural, nonlinear, transient dynamic, finite element code. These models complement the on-orbit deployment of the Distributed Impact Detection System (DIDS) to support structural health monitoring studies. Two global models were developed. The first focused exclusively on impacts on the soft-goods (fabric-envelop) portion of BEAM. The second incorporates the bulkhead to support understanding of bulkhead impacts. These models were exercised for random impact locations and responses monitored at the on-orbit sensor locations. The report concludes with areas for future study.

Raman scattering studies of the orbital, magnetic, and conducting phases in double layer ruthenates

NASA Astrophysics Data System (ADS)

Karpus, John Francis

In this dissertation, light scattering techniques are used to probe the exotic orbital, magnetic, and conducting phases of the double layer ruthenate, Ca3Ru2O7, as functions of temperature, applied pressure, and applied magnetic field. These phases result from a rich interplay between the orbital, spin, and electronic degrees of freedom in such a strongly coupled system as Ca3Ru2O7. The Raman-active phonon and magnon excitations in Ca3Ru2O7 convey sufficient information to map out the orbital, magnetic, and conducting (H, T) and (P, T) phase diagrams of this material. This study finds that quasihydrostatic pressure causes a linear suppression of the orbital-ordering temperature (TOO = 48 K at P = 0), up to a T = 0 critical point near P* ˜ 55 kbar, above which the material is in a metallic, orbital-degenerate phase. This pressure-induced collapse of the antiferromagnetic orbital-ordered phase is associated with a suppression of the RuO6 octahedral distortions that are responsible for orbital-ordering. It is also shown that an applied magnetic field at low temperatures induces a change from an orbital-ordered to an orbital-degenerate phase for fields aligned along the in-plane hard-axis, but induces a reentrant orbital-ordered to orbital-disordered to orbital-ordered phase change for fields aligned along the in-plane easy-axis. This complex magnetic field dependence betrays the importance of the spin-orbit coupling in this system, which makes the field-induced phase behavior highly sensitive to both the applied magnetic field magnitude and direction. It is further shown that rapid field-induced changes in the structure and orbital populations are responsible for the highly field-tunable conducting properties of Ca3Ru2O7, and that the most dramatic magneto-conductivities are associated with an "orbital disordered" phase regime in which there is a random mixture of a- and b-axis oriented Ru moments and d-orbital populations on the Ru ions. Dilute La doping in Ca3Ru2O7 changes the lattice parameter along the c-axis and also adds an extra electron, providing bandwidth and band filling control, respectively. This addition of La also lowers the orbital ordering temperature to T ˜ 43 K, and provides a greater sensitivity of the orbital phases to applied magnetic fields, as evidenced by changes in the phases occurring at lower fields and over a greater field range than seen in the undoped system.

Comparison of hadron shower data in the PAMELA experiment with Geant 4 simulations

NASA Astrophysics Data System (ADS)

Alekseev, V. V.; Dunaeva, O. A.; Bogomolov, Yu V.; Lukyanov, A. D.; Malakhov, V. V.; Mayorov, A. G.; Rodenko, S. A.

2017-01-01

The sampling imaging electromagnetic calorimeter of ≈ 16.3 radiation lengths and ≈ 0.6 nuclear interaction length designed and constructed by the PAMELA collaboration as a part of the large magnetic spectrometer PAMELA. Calorimeter consists of 44 single-sided silicon sensor planes interleaved with 22 plates of tungsten absorber (thickness of each tungsten layer 0.26 cm). Silicon planes are composed of a 3 × 3 matrix of silicon detectors, each segmented into 32 read-out strips with a pitch of 2.4 mm. The orientation of the strips of two consecutive layers is orthogonal and therefore provides two-dimensional spatial information. Due to the high granularity, the development of hadronic showers can be study with a good precision. In this work a Monte Carlo simulations (based on Geant4) performed using different available models, and including detector and physical effects, compared with the experimental data obtained on the near Earth orbit. Response of the PAMELA calorimeter to hadronic showers investigated including total energy release in calorimeter and transverse shower profile characteristics.

Quantum Monte Carlo methods for nuclear physics

DOE PAGES

Carlson, J.; Gandolfi, S.; Pederiva, F.; ...

2015-09-09

Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit,more » and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less

Quantum Monte Carlo methods for nuclear physics

DOE PAGES

Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; ...

2014-10-19

Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-bodymore » interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less

Improving the precision of linear optics measurements based on turn-by-turn beam position monitor data after a pulsed excitation in lepton storage rings

NASA Astrophysics Data System (ADS)

Malina, L.; Coello de Portugal, J.; Persson, T.; Skowroński, P. K.; Tomás, R.; Franchi, A.; Liuzzo, S.

2017-08-01

Beam optics control is of critical importance for machine performance and protection. Nowadays, turn-by-turn (TbT) beam position monitor (BPM) data are increasingly exploited as they allow for fast and simultaneous measurement of various optics quantities. Nevertheless, so far the best documented uncertainty of measured β -functions is of about 10‰ rms. In this paper we compare the β -functions of the ESRF storage ring measured from two different TbT techniques—the N-BPM and the Amplitude methods—with the ones inferred from a measurement of the orbit response matrix (ORM). We show how to improve the precision of TbT techniques by refining the Fourier transform of TbT data with properly chosen excitation amplitude. The precision of the N-BPM method is further improved by refining the phase advance measurement. This represents a step forward compared to standard TbT measurements. First experimental results showing the precision of β -functions pushed down to 4‰ both in TbT and ORM techniques are reported and commented.

Estimating Terra MODIS Polarization Effect Using Ocean Data

NASA Technical Reports Server (NTRS)

Wald, Andrew E.; Brinkmann, Jake; Wu, Aisheng; Xiong, Jack

2016-01-01

Terra MODIS has been known since pre-launch to have polarization sensitivity, particularly in shortest-wavelength bands 8 and 9. On-orbit reflectance trending of pseudo-invariant sites show a variation in reflectance as a function of band and scan mirror angle of incidence consistent with time-dependent polarization effects from the rotating double-sided scan mirror. The MODIS Characterization Support Team [MCST] estimates the Mueller matrix trending from this variation as observed from a single desert site, but this effect is not included in Collection 6 [C6] calibration. Here we extend the MCSTs current polarization sensitivity monitoring to two ocean sites distributed over latitude to helpestimate the uncertainties in the derived Mueller matrix. The Mueller matrix elements derived for polarization-sensitive Band 8 for a given site are found to be fairly insensitive to surface brdf modeling. The site-to-site variation is a measure of the uncertainty in the Mueller estimation.Results for band 8 show that the polarization correction reduces mirror-side striping by up to 50% and reduces the instrument polarization effect on reflectance time series of an ocean target.

Pressure–temperature evolution of primordial solar system solids during impact-induced compaction

PubMed Central

Bland, P. A.; Collins, G. S.; Davison, T. M.; Abreu, N. M.; Ciesla, F. J.; Muxworthy, A. R.; Moore, J.

2014-01-01

Prior to becoming chondritic meteorites, primordial solids were a poorly consolidated mix of mm-scale igneous inclusions (chondrules) and high-porosity sub-μm dust (matrix). We used high-resolution numerical simulations to track the effect of impact-induced compaction on these materials. Here we show that impact velocities as low as 1.5 km s−1 were capable of heating the matrix to >1,000 K, with pressure–temperature varying by >10 GPa and >1,000 K over ~100 μm. Chondrules were unaffected, acting as heat-sinks: matrix temperature excursions were brief. As impact-induced compaction was a primary and ubiquitous process, our new understanding of its effects requires that key aspects of the chondrite record be re-evaluated: palaeomagnetism, petrography and variability in shock level across meteorite groups. Our data suggest a lithification mechanism for meteorites, and provide a ‘speed limit’ constraint on major compressive impacts that is inconsistent with recent models of solar system orbital architecture that require an early, rapid phase of main-belt collisional evolution. PMID:25465283

Conformations of n-butyl imidazole: matrix isolation infrared and DFT studies.

PubMed

Ramanathan, N; Sundararajan, K; Sankaran, K

2015-03-15

Conformations of n-butyl imidazole (B-IMID) were studied using matrix isolation infrared spectroscopy by trapping in argon, xenon and nitrogen matrixes using an effusive nozzle source. The experimental studies were supported by DFT computations performed at the B3LYP/6-311++G(d,p) level. Computations identified nine unique minima for B-IMID, corresponding to conformers with tg(±)tt, tg(±)g(∓)t, tg(±)g(±)t, tg(±)tg(±), tg(±)tg(∓), tg(±)g(∓)g(∓), tg(±)g(±)g(±), tg(±)g(∓)g(±) and tg(±)g(±)g(∓) structures, given in order of increasing energy. Computations of the transition state structures connecting the higher energy conformers to the global minimum, tg(±)tt structure were carried out. The barriers for the conformer inter-conversion were found to be ∼2 kcal/mol. Natural Bond Orbital (NBO) analysis was performed to understand the reasons for conformational preferences in B-IMID. Copyright © 2014 Elsevier B.V. All rights reserved.

Inverse free steering law for small satellite attitude control and power tracking with VSCMGs

NASA Astrophysics Data System (ADS)

Malik, M. S. I.; Asghar, Sajjad

2014-01-01

Recent developments in integrated power and attitude control systems (IPACSs) for small satellite, has opened a new dimension to more complex and demanding space missions. This paper presents a new inverse free steering approach for integrated power and attitude control systems using variable-speed single gimbal control moment gyroscope. The proposed inverse free steering law computes the VSCMG steering commands (gimbal rates and wheel accelerations) such that error signal (difference in command and output) in feedback loop is driven to zero. H∞ norm optimization approach is employed to synthesize the static matrix elements of steering law for a static state of VSCMG. Later these matrix elements are suitably made dynamic in order for the adaptation. In order to improve the performance of proposed steering law while passing through a singular state of CMG cluster (no torque output), the matrix element of steering law is suitably modified. Therefore, this steering law is capable of escaping internal singularities and using the full momentum capacity of CMG cluster. Finally, two numerical examples for a satellite in a low earth orbit are simulated to test the proposed steering law.

Organic matrix composite protective coatings for space applications

NASA Technical Reports Server (NTRS)

Dursch, Harry W.; George, Pete

1995-01-01

Successful use of composites in low earth orbit (LEO) depends on their ability to survive long-term exposure to atomic oxygen (AO), ultraviolet radiation, charged particle radiation, thermal cycling, and micrometeoroid and space debris. The AO environment is especially severe for unprotected organic matrix composites surfaces in LEO. Ram facing unprotected graphite/epoxy flown on the 69-month Long Duration Exposure Facility (LDEF) mission lost up to one ply of thickness (5 mils) resulting in decreased mechanical properties. The expected AO fluence of the 30 year Space Station Alpha mission is approximately 20 times that seen on LDEF. This exposure would result in significant material loss of unprotected ram facing organic matrix composites. Several protective coatings for composites were flown on LDEF including anodized aluminum, vacuum deposited coatings, a variety of thermal control coatings, metalized Teflon, and leafing aluminum. Results from the testing and analysis of the coated and uncoated composite specimens flown on LDEF's leading and trailing edges provide the baseline for determining the effectiveness of protectively coated composites in LEO. In addition to LDEF results, results from shuttle flight experiments and ground based testing will be discussed.

Performance of the density matrix functional theory in the quantum theory of atoms in molecules.

PubMed

García-Revilla, Marco; Francisco, E; Costales, A; Martín Pendás, A

2012-02-02

The generalization to arbitrary molecular geometries of the energetic partitioning provided by the atomic virial theorem of the quantum theory of atoms in molecules (QTAIM) leads to an exact and chemically intuitive energy partitioning scheme, the interacting quantum atoms (IQA) approach, that depends on the availability of second-order reduced density matrices (2-RDMs). This work explores the performance of this approach in particular and of the QTAIM in general with approximate 2-RDMs obtained from the density matrix functional theory (DMFT), which rests on the natural expansion (natural orbitals and their corresponding occupation numbers) of the first-order reduced density matrix (1-RDM). A number of these functionals have been implemented in the promolden code and used to perform QTAIM and IQA analyses on several representative molecules and model chemical reactions. Total energies, covalent intra- and interbasin exchange-correlation interactions, as well as localization and delocalization indices have been determined with these functionals from 1-RDMs obtained at different levels of theory. Results are compared to the values computed from the exact 2-RDMs, whenever possible.

Titanium Mesh Reconstruction of Orbital Roof Fracture with Traumatic Encephalocele: A Case Report and Review of Literature

PubMed Central

Mokal, Nitin J.; Desai, Mahinoor F.

2012-01-01

Orbital roof fractures are rare. Traumatic encephaloceles in the orbital cavity are even rarer, with only 21 cases published to date. Orbital roof fractures are generally encountered in males between 20 and 40 years of age following automobile collision. We report a case of an orbital roof fracture with traumatic encephalocele into the left orbit. Early diagnosis and treatment are very important because the raised intraorbital pressure may irreversibly damage the optic nerve. Computed tomography with 3-D reconstruction, the imaging modality of choice, showed the displaced fracture fragment deep into the orbit. Reconstruction of the orbital roof should be performed in every case. We used an extracranial approach to elevate the fracture with titanium mesh to stabilize the fragment. The cosmetic results were excellent but delay in treatment was responsible for delayed recovery of vision. The case report is followed by a brief overview of orbital roof fractures including pertinent review of literature. PMID:23450105

High Strain Rate Deformation Modeling of a Polymer Matrix Composite. Part 2; Composite Micromechanical Model

NASA Technical Reports Server (NTRS)

Goldberg, Robert K.; Stouffer, Donald C.

1998-01-01

Recently applications have exposed polymer matrix composite materials to very high strain rate loading conditions, requiring an ability to understand and predict the material behavior under these extreme conditions. In this second paper of a two part report, a three-dimensional composite micromechanical model is described which allows for the analysis of the rate dependent, nonlinear deformation response of a polymer matrix composite. Strain rate dependent inelastic constitutive equations utilized to model the deformation response of a polymer are implemented within the micromechanics method. The deformation response of two representative laminated carbon fiber reinforced composite materials with varying fiber orientation has been predicted using the described technique. The predicted results compare favorably to both experimental values and the response predicted by the Generalized Method of Cells, a well-established micromechanics analysis method.

Cellular control of connective tissue matrix tension.

PubMed

Langevin, Helene M; Nedergaard, Maiken; Howe, Alan K

2013-08-01

The biomechanical behavior of connective tissue in response to stretching is generally attributed to the molecular composition and organization of its extracellular matrix. It also is becoming apparent that fibroblasts play an active role in regulating connective tissue tension. In response to static stretching of the tissue, fibroblasts expand within minutes by actively remodeling their cytoskeleton. This dynamic change in fibroblast shape contributes to the drop in tissue tension that occurs during viscoelastic relaxation. We propose that this response of fibroblasts plays a role in regulating extracellular fluid flow into the tissue, and protects against swelling when the matrix is stretched. This article reviews the evidence supporting possible mechanisms underlying this response including autocrine purinergic signaling. We also discuss fibroblast regulation of connective tissue tension with respect to lymphatic flow, immune function, and cancer. Copyright © 2013 Wiley Periodicals, Inc.

Performance of a Brayton power system with a space type radiator

NASA Technical Reports Server (NTRS)

Nussle, R. C.; Prok, G. M.; Fenn, D. B.

1974-01-01

Test results of an experimental investigation to measure Brayton engine performance while operating at the sink temperatures of a typical low earth orbit are presented. The results indicate that the radiator area was slightly oversized. The steady state and transient responses of the power system to the sink temperatures in orbit were measured. During the orbital operation, the engine did not reach the steady state operation of either sun or shade conditions. The alternator power variation during orbit was + or - 4 percent from its mean value of 9.3 kilowatts.

Temperature dependence of spin-orbit torques in W/CoFeB bilayers

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

Skowroński, Witold, E-mail: skowron@agh.edu.pl; Cecot, Monika; Kanak, Jarosław

We report on the temperature variation of spin-orbit torques in perpendicularly magnetized W/CoFeB bilayers. Harmonic Hall voltage measurements in perpendicularly magnetized CoFeB reveal increased longitudinal and transverse effective magnetic field components at low temperatures. The damping-like spin-orbit torque reaches an efficiency of 0.55 at 19 K. Scanning transmission electron microscopy and X-ray reflectivity measurements indicate that considerable interface mixing between W and CoFeB may be responsible for strong spin-orbit interactions.

Alternative Method of On-Orbit Response-Versus-Scan-Angle Characterization for MODIS Reflective Solar Bands

NASA Technical Reports Server (NTRS)

Chen, Hongda; Xiong, Xiaoxiong; Angal, Amit; Geng, Xu; Wu, Aisheng

2016-01-01

The moderate resolution imaging spectroradiometer (MODIS) has 20 reflective solar bands (RSB), covering a spectral range from 0.41 to 2.2 microns, which are calibrated on-orbit using its onboard calibrators, which include a solar diffuser, a solar diffuser stability monitor, and a spectroradiometric calibration assembly. A space view (SV) port is used to provide a background reference and also facilitates near-monthly lunar observations through a spacecraft roll. In every scan, the Earth's surface, SV, and onboard calibrators are viewed via a two-sided scan mirror, the reflectance of which depends on the angle of incidence (AOI) as well as the wavelength of the incident light. Response-versus-scan-angle (RVS) is defined as a dependence function of the scan mirror's reflectance over AOI. An initial RVS for each RSB was measured prelaunch for both Terra and Aqua MODIS. Algorithms have been developed to track the on-orbit RVS variation using the measurements from the onboard calibrators, supplemented with the earth view (EV) trends from pseudoinvariant desert targets obtained at different AOI. Since the mission beginning, the MODIS characterization support team (MCST) has dedicated efforts in evaluating approaches of characterizing the on-orbit RVS. A majority of the approaches focused on fitting the data at each AOI over time and then deriving the relative change at different AOI. The current version of the on-orbit RVS algorithm, as implemented in the collection 6 (C6) level-1B (L1B), is also based on the above rationale. It utilizes the EV response trends from the pseudoinvariant Libyan desert targets to supplement the gain derived from the onboard calibrators. The primary limitation of this approach is the assumption of the temporal stability of these desert sites. Consequently, MCST developed an approach that derives the on-orbit RVS change using measurements from a single desert site, combined with the on-orbit lunar measurements. In addition, the EV and onboard responses are fit first as a function of AOI before fitting temporally in order to eliminate the dependence on the stability of the desert site. Comprehensive comparisons are performed with current C6 RVS results for both Terra and Aqua MODIS. Results demonstrate that this alternative method provides a supplemental means to monitor the on-orbit RVS for MODIS RSB.

Alternative method of on-orbit response-versus-scan-angle characterization for MODIS reflective solar bands

NASA Astrophysics Data System (ADS)

Chen, Hongda; Xiong, Xiaoxiong; Angal, Amit; Geng, Xu; Wu, Aisheng

2016-04-01

The moderate resolution imaging spectroradiometer (MODIS) has 20 reflective solar bands (RSB), covering a spectral range from 0.41 to 2.2 μm, which are calibrated on-orbit using its onboard calibrators, which include a solar diffuser, a solar diffuser stability monitor, and a spectroradiometric calibration assembly. A space view (SV) port is used to provide a background reference and also facilitates near-monthly lunar observations through a spacecraft roll. In every scan, the Earth's surface, SV, and onboard calibrators are viewed via a two-sided scan mirror, the reflectance of which depends on the angle of incidence (AOI) as well as the wavelength of the incident light. Response-versus-scan-angle (RVS) is defined as a dependence function of the scan mirror's reflectance over AOI. An initial RVS for each RSB was measured prelaunch for both Terra and Aqua MODIS. Algorithms have been developed to track the on-orbit RVS variation using the measurements from the onboard calibrators, supplemented with the earth view (EV) trends from pseudoinvariant desert targets obtained at different AOI. Since the mission beginning, the MODIS characterization support team (MCST) has dedicated efforts in evaluating approaches of characterizing the on-orbit RVS. A majority of the approaches focused on fitting the data at each AOI over time and then deriving the relative change at different AOI. The current version of the on-orbit RVS algorithm, as implemented in the collection 6 (C6) level-1B (L1B), is also based on the above rationale. It utilizes the EV response trends from the pseudoinvariant Libyan desert targets to supplement the gain derived from the onboard calibrators. The primary limitation of this approach is the assumption of the temporal stability of these desert sites. Consequently, MCST developed an approach that derives the on-orbit RVS change using measurements from a single desert site, combined with the on-orbit lunar measurements. In addition, the EV and onboard responses are fit first as a function of AOI before fitting temporally in order to eliminate the dependence on the stability of the desert site. Comprehensive comparisons are performed with current C6 RVS results for both Terra and Aqua MODIS. Results demonstrate that this alternative method provides a supplemental means to monitor the on-orbit RVS for MODIS RSB.

Quasi-particle energy spectra in local reduced density matrix functional theory.

PubMed

Lathiotakis, Nektarios N; Helbig, Nicole; Rubio, Angel; Gidopoulos, Nikitas I

2014-10-28

Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.

Critique of Macro Flow/Damage Surface Representations for Metal Matrix Composites Using Micromechanics

NASA Technical Reports Server (NTRS)

Lissenden, Cliff J.; Arnold, Steven M.

1996-01-01

Guidance for the formulation of robust, multiaxial, constitutive models for advanced materials is provided by addressing theoretical and experimental issues using micromechanics. The multiaxial response of metal matrix composites, depicted in terms of macro flow/damage surfaces, is predicted at room and elevated temperatures using an analytical micromechanical model that includes viscoplastic matrix response as well as fiber-matrix debonding. Macro flow/damage surfaces (i.e., debonding envelopes, matrix threshold surfaces, macro 'yield' surfaces, surfaces of constant inelastic strain rate, and surfaces of constant dissipation rate) are determined for silicon carbide/titanium in three stress spaces. Residual stresses are shown to offset the centers of the flow/damage surfaces from the origin and their shape is significantly altered by debonding. The results indicate which type of flow/damage surfaces should be characterized and what loadings applied to provide the most meaningful experimental data for guiding theoretical model development and verification.

In-Flight Guidance, Navigation, and Control Performance Results for the GOES-16 Spacecraft

NASA Technical Reports Server (NTRS)

Chapel, Jim; Stancliffe, Devin; Bevacqua, Tim; Winkler, Stephen; Clapp, Brian; Rood, Tim; Freesland, Doug; Reth, Alan; Early, Derrick; Walsh, Tim;

Development of 10×10 Matrix-anode MCP-PMT

NASA Astrophysics Data System (ADS)

Yang, Jie; Li, Yongbin; Xu, Pengxiao; Zhao, Wenjin

2018-02-01

10×10 matrix-anode is developed by high-temperature co-fired ceramics (HTCC) technology. Based on the new matrix-anode, a new kind of photon counting imaging detector - 10×10 matrix-anode MCP-PMT is developed, and its performance parameters are tested. HTCC technology is suitable for the MCP-PMT's air impermeability and its baking process. Its response uniformity is better than the metal-ceramic or metal-glass sealing anode, and it is also a promising method to realize a higher density matrix-anode.

Comet and asteroid hazard to the terrestrial planets

NASA Astrophysics Data System (ADS)

Ipatov, S. I.; Mather, J. C.

2004-01-01

We estimated the rate of comet and asteroid collisions with the terrestrial planets by calculating the orbits of 13,000 Jupiter-crossing objects (JCOs) and 1300 resonant asteroids and computing the probabilities of collisions based on random-phase approximations and the orbital elements sampled with a 500 years step. The Bulirsh-Stoer and a symplectic orbit integrator gave similar results for orbital evolution, but may give different collision probabilities with the Sun. A small fraction of former JCOs reached orbits with aphelia inside Jupiter's orbit and some reached Apollo orbits with semi-major axes less than 2 AU, Aten orbits and inner-Earth orbits (with aphelia less than 0.983 AU) and remained there for millions of years. Though less than 0.1% of the total, these objects were responsible for most of the collision probability of former JCOs with Earth and Venus. We conclude that a significant fraction of near-Earth objects could be extinct comets that came from the trans-Neptunian region or most of such comets disintegrated during their motion in near-Earth object orbits.

A SIMPLE AND RAPID MATRIX-ASSISTED LASER DESORPTION/IONIZATION TIME OF FLIGHT MASS SPECTROMETRY METHOD TO SCREEN FISH PLASMA SAMPLES FOR ESTROGEN-RESPONSIVE BIOMARKERS

EPA Science Inventory

In this study, we describe and evaluate the performance of a simple and rapid mass spectral method for screening fish plasma for estrogen-responsive biomarkers using matrix assisted laster desorption/ionization time of flight mass spectrometry (MALDI-TOF-MS) couopled with a short...

Elastic-plastic finite element analyses of an unidirectional, 9 vol percent tungsten fiber reinforced copper matrix composite

NASA Technical Reports Server (NTRS)

Sanfeliz, Jose G.

1993-01-01

Micromechanical modeling via elastic-plastic finite element analyses were performed to investigate the effects that the residual stresses and the degree of matrix work hardening (i.e., cold-worked, annealed) have upon the behavior of a 9 vol percent, unidirectional W/Cu composite, undergoing tensile loading. The inclusion of the residual stress-containing state as well as the simulated matrix material conditions proved to be significant since the Cu matrix material exhibited plastic deformation, which affected the subsequent tensile response of the composite system. The stresses generated during cooldown to room temperature from the manufacturing temperature were more of a factor on the annealed-matrix composite, since they induced the softened matrix to plastically flow. This event limited the total load-carrying capacity of this matrix-dominated, ductile-ductile type material system. Plastic deformation of the hardened-matrix composite during the thermal cooldown stage was not considerable, therefore, the composite was able to sustain a higher stress before showing any appreciable matrix plasticity. The predicted room temperature, stress-strain response, and deformation stages under both material conditions represented upper and lower bounds characteristic of the composite's tensile behavior. The initial deformation stage for the hardened material condition showed negligible matrix plastic deformation while for the annealed state, its initial deformation stage showed extensive matrix plasticity. Both material conditions exhibited a final deformation stage where the fiber and matrix were straining plastically. The predicted stress-strain results were compared to the experimental, room temperature, tensile stress-strain curve generated from this particular composite system. The analyses indicated that the actual thermal-mechanical state of the composite's Cu matrix, represented by the experimental data, followed the annealed material condition.

LANDSAT-2 and LANDSAT-3 flight evaluation report, 23 April to 23 July 1979

NASA Technical Reports Server (NTRS)

1979-01-01

The performance of satellite subsystems and the response of in-orbit payload systems are summarized. Graphs and tables show the values of the various parameters of these systems. A spacecraft orbit reference table is included.

An AB Initio Study of SbH_2 and BiH_2: the Renner Effect, Spin-Orbit Coupling, Local Mode Vibrations and Rovibronic Energy Level Clustering in SbH_2

NASA Astrophysics Data System (ADS)

Ostojic, Bojana; Schwerdtfeger, Peter; Bunker, Phil; Jensen, Per

2016-06-01

We present the results of ab initio calculations for the lower electronic states of the Group 15 (pnictogen) dihydrides, SbH_2 and BiH_2. For each of these molecules the two lowest electronic states become degenerate at linearity and are therefore subject to the Renner effect. Spin-orbit coupling is also strong in these two heavy-element containing molecules. For the lowest two electronic states of SbH_2, we construct the three dimensional potential energy surfaces and corresponding dipole moment and transition moment surfaces by multi-reference configuration interaction techniques. Including both the Renner effect and spin-orbit coupling, we calculate term values and simulate the rovibrational and rovibronic spectra of SbH_2. Excellent agreement is obtained with the results of matrix isolation infrared spectroscopic studies and with gas phase electronic spectroscopic studies in absorption [1,2]. For the heavier dihydride BiH_2 we calculate bending potential curves and the spin-orbit coupling constant for comparison. For SbH_2 we further study the local mode vibrational behavior and the formation of rovibronic energy level clusters in high angular momentum states. [1] X. Wang, P. F. Souter and L. Andrews, J. Phys. Chem. A 107, 4244-4249 (2003) [2] N. Basco and K. K. Lee, Spectroscopy Letters 1, 13-15 (1968)

H4: A challenging system for natural orbital functional approximations

NASA Astrophysics Data System (ADS)

Ramos-Cordoba, Eloy; Lopez, Xabier; Piris, Mario; Matito, Eduard

2015-10-01

The correct description of nondynamic correlation by electronic structure methods not belonging to the multireference family is a challenging issue. The transition of D2h to D4h symmetry in H4 molecule is among the most simple archetypal examples to illustrate the consequences of missing nondynamic correlation effects. The resurgence of interest in density matrix functional methods has brought several new methods including the family of Piris Natural Orbital Functionals (PNOF). In this work, we compare PNOF5 and PNOF6, which include nondynamic electron correlation effects to some extent, with other standard ab initio methods in the H4 D4h/D2h potential energy surface (PES). Thus far, the wrongful behavior of single-reference methods at the D2h-D4h transition of H4 has been attributed to wrong account of nondynamic correlation effects, whereas in geminal-based approaches, it has been assigned to a wrong coupling of spins and the localized nature of the orbitals. We will show that actually interpair nondynamic correlation is the key to a cusp-free qualitatively correct description of H4 PES. By introducing interpair nondynamic correlation, PNOF6 is shown to avoid cusps and provide the correct smooth PES features at distances close to the equilibrium, total and local spin properties along with the correct electron delocalization, as reflected by natural orbitals and multicenter delocalization indices.

BLIMPK/Streamline Surface Catalytic Heating Predictions on the Space Shuttle Orbiter

NASA Technical Reports Server (NTRS)

Marichalar, Jeremiah J.; Rochelle, William C.; Kirk, Benjamin S.; Campbell, Charles H.

2006-01-01

This paper describes the results of an analysis of localized catalytic heating effects to the U.S. Space Shuttle Orbiter Thermal Protection System (TPS). The analysis applies to the High-temperature Reusable Surface Insulation (HRSI) on the lower fuselage and wing acreage, as well as the critical Reinforced Carbon-Carbon on the nose cap, chin panel and the wing leading edge. The object of the analysis was to use a modified two-layer approach to predict the catalytic heating effects on the Orbiter windward HRSI tile acreage, nose cap, and wing leading edge assuming localized highly catalytic or fully catalytic surfaces. The method incorporated the Boundary Layer Integral Matrix Procedure Kinetic (BLIMPK) code with streamline inputs from viscous Navier-Stokes solutions to produce heating rates for localized fully catalytic and highly catalytic surfaces as well as for nominal partially catalytic surfaces (either Reinforced Carbon-Carbon or Reaction Cured Glass) with temperature-dependent recombination coefficients. The highly catalytic heating results showed very good correlation with Orbiter Experiments STS-2, -3, and -5 centerline and STS-5 wing flight data for the HRSI tiles. Recommended catalytic heating factors were generated for use in future Shuttle missions in the event of quick-time analysis of damaged or repaired TPS areas during atmospheric reentry. The catalytic factors are presented along the streamlines as well as a function of stagnation enthalpy so they can be used for arbitrary trajectories.

Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis.

PubMed

Mooßen, Oliver; Dolg, Michael

2016-06-09

The geometric and electronic structure of the recently experimentally studied molecules ZCeF2 (Z = CH2, O) was investigated by density functional theory (DFT) and wave function-based ab initio methods. Special attention was paid to the Ce-Z metal-ligand bonding, especially to the nature of the interaction between the Ce 4f and the Z 2p orbitals and the possible multiconfigurational character arising from it, as well as to the assignment of an oxidation state of Ce reflecting the electronic structure. Complete active space self-consistent field (CASSCF) calculations were performed, followed by orbital rotations in the active orbital space. The methylene compound CH2CeF2 has an open-shell singlet ground state, which is characterized by a two-configurational wave function in the basis of the strongly mixed natural CASSCF orbitals. The system can also be described in a very compact way by the dominant Ce 4f(1) C 2p(1) configuration, if nearly pure Ce 4f and C 2p orbitals are used. In the basis of these localized orbitals, the molecule is almost monoconfigurational and should be best described as a Ce(III) system. The singlet ground state of the oxygen OCeF2 complex is of closed-shell character when a monoconfigurational wave function with very strongly mixed Ce 4f and O 2p CASSCF natural orbitals is used for the description. The transformation to orbitals localized on the cerium and oxygen atoms leads to a multiconfigurational wave function and reveals characteristics of a mixed valent Ce(IV)/Ce(III) compound. Additionally, the interactions of the localized active orbitals were analyzed by evaluating the expectation values of the charge fluctuation operator and the local spin operator. The Ce 4f and C 2p orbital interaction of the CH2CeF2 compound is weakly covalent and resembles the interaction of the H 1s orbitals in a stretched hydrogen dimer. In contrast, the interaction of the localized active orbitals for OCeF2 shows ionic character. Calculated vibrational Ce-C and Ce-O stretching frequencies at the DFT, CASSCF, second-order Rayleigh-Schrödinger perturbation theory (RS2C), multireference configuration interaction (MRCI), as well as single, doubles, and perturbative triples coupled cluster (CCSD(T)) level are reported and compared to experimental infrared absorption data in a Ne and Ar matrix.

Orbital Magnetism in Band Structure Calculations

NASA Astrophysics Data System (ADS)

Solovyev, I. V.; Liechtenstein, A. I.; Terakura, K.

1997-03-01

We discuss abilities of the exact Fock exchange EX to deal with the phenomenon of the orbital magnetism in the density functional theories. The essence of our approach is to decompose the density matrix in terms of invariant (Rwidehatρ_i=widehatρ_i) and noninvariant (Rwidehatρ_n=-widehatρ_n) parts under the time reversal operation R. Stressing the short-range electron-electron interactions, we analyze the exchange enhancement of the orbital magnetization given by E_X[widehatρ_n]. For p-electrons it leads to the Stoner-like orbital exchange E_X[widehatρ_n]=-(1/4)Usum_α < widehatL_α >^2 driven by on-site Coulomb interaction U. More generally, E_X[widehatρ_n] can be expressed in terms of expectation values of the irreducible set of operators being odd order products of widehatL_x, widehatLy and widehatL_z. Local enhancement of the crystal field effects in E_X[widehatρ_i] as well as Hartree term E_H[widehatρ_i] relevant to the quenching of the orbital moments is driven by the same parameter (U) and should be considered on an equal footing with E_X[widehatρ_n]. We have implemented this formalism in the spirit of rotationally invariant LDA+U approach^1 in the fully relativistic LMTO method. Applications for Fe, Co and Ni as well as FeO and CoO will be given. - The work is partly supported by NEDO. ^1 I.V.Solovyev et al., Phys. Rev. B 50, 16861 (1994), A.I.Liechtenstein et al., Phys. Rev. B 52, R5467 (1995).

NUTRIENT CHANNELS AND STIRRING ENHANCED THE COMPOSITION AND STIFFNESS OF LARGE CARTILAGE CONSTRUCTS

PubMed Central

Cigan, Alexander D.; Nims, Robert J.; Albro, Michael B.; Vunjak-Novakovic, Gordana; Hung, Clark T.; Ateshian, Gerard A.

2014-01-01

A significant challenge in cartilage tissue engineering is to successfully culture functional tissues that are sufficiently large to treat osteoarthritic joints. Transport limitations due to nutrient consumption by peripheral cells produce heterogeneous constructs with matrix-deficient centers. Incorporation of nutrient channels into large constructs is a promising technique for alleviating transport limitations, in conjunction with simple yet effective methods for enhancing media flow through channels. Cultivation of cylindrical channeled constructs flat in culture dishes, with or without orbital shaking, produced asymmetric constructs with poor tissue properties. We therefore explored a method for exposing the entire construct surface to the culture media, while promoting flow through the channels. To this end, chondrocyte-seeded agarose constructs (Ø10 mm, 2.34 mm thick), with zero or three nutrient channels (Ø1 mm), were suspended on their sides in custom culture racks and subjected to three media stirring modes for 56 days: uniaxial rocking, orbital shaking, or static control. Orbital shaking led to the highest construct EY, glycosaminoglycan (GAG), and collagen contents, whereas rocking had detrimental effects on GAG and collagen versus static control. Nutrient channels increased EY as well as GAG homogeneity, and the beneficial effects of channels were most marked in orbitally shaken samples. Under these conditions, the constructs developed symmetrically and reached or exceeded native levels of EY (~400 kPa) and glycosaminoglycans (GAG; ~9%/ww). These results suggest that the cultivation of channeled constructs in culture racks with orbital shaking is a promising method for engineering mechanically competent large cartilage constructs. PMID:25458579

Nutrient channels and stirring enhanced the composition and stiffness of large cartilage constructs.

PubMed

Cigan, Alexander D; Nims, Robert J; Albro, Michael B; Vunjak-Novakovic, Gordana; Hung, Clark T; Ateshian, Gerard A

2014-12-18

A significant challenge in cartilage tissue engineering is to successfully culture functional tissues that are sufficiently large to treat osteoarthritic joints. Transport limitations due to nutrient consumption by peripheral cells produce heterogeneous constructs with matrix-deficient centers. Incorporation of nutrient channels into large constructs is a promising technique for alleviating transport limitations, in conjunction with simple yet effective methods for enhancing media flow through channels. Cultivation of cylindrical channeled constructs flat in culture dishes, with or without orbital shaking, produced asymmetric constructs with poor tissue properties. We therefore explored a method for exposing the entire construct surface to the culture media, while promoting flow through the channels. To this end, chondrocyte-seeded agarose constructs (∅10mm, 2.34mm thick), with zero or three nutrient channels (∅1mm), were suspended on their sides in custom culture racks and subjected to three media stirring modes for 56 days: uniaxial rocking, orbital shaking, or static control. Orbital shaking led to the highest construct EY, sulfated glycosaminoglycan (sGAG), and collagen contents, whereas rocking had detrimental effects on sGAG and collagen versus static control. Nutrient channels increased EY as well as sGAG homogeneity, and the beneficial effects of channels were most marked in orbitally shaken samples. Under these conditions, the constructs developed symmetrically and reached or exceeded native levels of EY (~400kPa) and sGAG (~9%/ww). These results suggest that the cultivation of channeled constructs in culture racks with orbital shaking is a promising method for engineering mechanically competent large cartilage constructs. Copyright © 2014 Elsevier Ltd. All rights reserved.

Electron capture in collisions of N^+ with H and H^+ with N

NASA Astrophysics Data System (ADS)

Lin, C. Y.; Stancil, P. C.; Gu, J. P.; Buenker, R. J.; Kimura, M.

2004-05-01

Charge transfer processes due to collisions of N^+ with atomic hydrogen and H^+ with atomic nitrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potential curves and nonadiabatic radial and rotational coupling matrix elements obtained with the multireference single- and double-excitation configuration interaction approach. Total and state-selective cross sections for the energy range 0.1-500 eV/u will be presented and compared with existing experimental and theoretical data.

An Electromagnetically-Controlled Precision Orbital Tracking Vehicle (POTV)

DTIC Science & Technology

1992-12-01

assume that C > B > A. Then 0 1(t) is purely sinusoidal. tk2 (t) is also sinusoidal because the forcing function z(t) is sinusoidal. 03 (t) is more...an unpredictable -manner. The problem arises from the rank deficiency of the G input matrix as shown below. Remember we have shown already that its...rank can never exceed five because rows two, four, and six are linearly dependent. The rank deficiency arises from the "translational part" of the input

Improved definition of crustal anomalies for Magsat data

NASA Technical Reports Server (NTRS)

1981-01-01

A scheme was developed for separating the portions of the magnetic field measured by the Magsat 1 satellite that arise from internal and external sources. To test this method, a set of sample coefficients were used to compute the field values along a simulated satellite orbit. This data was then used to try to recover the original coefficients. Matrix inversion and recursive least squares methods were used to solve for the input coefficients. The accuracy of the two methods are compared.

LDEF-space environmental effects on materials: Composites and silicone coatings

NASA Technical Reports Server (NTRS)

Petrie, Brian C.

1992-01-01

The effects of long term low Earth orbit environments on thermal control coatings and organic matrix/fiber reinforced composites are discussed. Two diverse categories are reported here: silicone coatings and composites. For composites physical and structural properties were analyzed; results are reported on mass/dimensional loss, microcracking, short beam shear, coefficient of thermal expansion (CTE), and flexural properties. The changes in thermal control properties, mass, and surface chemistry and morphology are reported and analyzed for the silicone coatings.

LDEF-space environmental effects on materials: Composites and silicone coatings

NASA Technical Reports Server (NTRS)

Petrie, Brian C.

1991-01-01

The objective of the Lockheed experiment is to evaluate the effects of long term low Earth orbit environments on thermal control coatings and organic matrix/fiber reinforced composites. Two diverse categories are reported: silicone coatings and composites. For composites physical and structural properties were analyzed; results are reported on mass/dimensional loss, microcracking, short beam shear, CTE, and flexural properties. The changes in thermal control properties, mass, and surface chemistry and morphology are reported and analyzed for the silicon coatings.

The Riccati equation, imprimitive actions and symplectic forms. [with application to decentralized optimal control problem

NASA Technical Reports Server (NTRS)

Garzia, M. R.; Loparo, K. A.; Martin, C. F.

1982-01-01

This paper looks at the structure of the solution of a matrix Riccati differential equation under a predefined group of transformations. The group of transformations used is an expanded form of the feedback group. It is shown that this group of transformations is a subgroup of the symplectic group. The orbits of the Riccati differential equation under the action of this group are studied and it is seen how these techniques apply to a decentralized optimal control problem.

U.S. - Russian Second Space Surveillance Workshop, 4-6 July 1996, Poznan, Poland,

DTIC Science & Technology

1996-08-01

Minimum Data, Accounting of the Features of Russian Space Surveillance System ........................................................ 106 V Andrewschenko...the massif of orbital elements accumulated in the Russian Space Surveillance System . This massif was gathered in the year 1989 over the time interval...for matrix Pi/i can be transformed to the form: (I+ ki 0)1 K=-k 12(1 + k1 1)l1 K(c). (21) -k13(1 +’kj- The convenience of application of a system of

WARC and CCIR support for spectrum-orbit planning

NASA Technical Reports Server (NTRS)

Sawitz, P. H.

1980-01-01

Papers prepared for the use of the U.S. delegation to the 1979 World Administrative Radio Conference; papers contributed to the National CCIR study groups on broadcasting satellites and spectrum-orbit utilization; responses to specific requests for technical analyses and evaluations; and papers presented at technical conferences on related topics are presented. Nonlinear optimization methods for finding optimum positions of satellites in the fixed satellite service; the effects of geography on the use of the geostationary orbit; intercontinental orbit sharing; traffic coordination in interfering satellites operating in the fixed satellite service; and domestic fixed and broadcasting satellite systems are covered. A possible channel orbit plan for broadcasting satellite service in the U.S. and Canada; polarization for broadcasting satellite systems; and the communication capacity of the geostationary satellite orbit are also examined.

Systems and methods for deactivating a matrix converter

DOEpatents

Ransom, Ray M.

2013-04-02

Systems and methods are provided for deactivating a matrix conversion module. An electrical system comprises an alternating current (AC) interface, a matrix conversion module coupled to the AC interface, an inductive element coupled between the AC interface and the matrix conversion module, and a control module. The control module is coupled to the matrix conversion module, and in response to a shutdown condition, the control module is configured to operate the matrix conversion module to deactivate the first conversion module when a magnitude of a current through the inductive element is less than a threshold value.

Role of integrin-linked kinase in regulating phosphorylation of Akt and fibroblast survival in type I collagen matrices through a beta1 integrin viability signaling pathway.

PubMed

Nho, Richard Seonghun; Xia, Hong; Kahm, Judy; Kleidon, Jill; Diebold, Deanna; Henke, Craig A

2005-07-15

A beta1 integrin phosphatidylinositol 3-kinase/Akt pathway regulates fibroblast survival in collagen matrices. When fibroblasts attach to collagen, Akt becomes phosphorylated, providing a survival signal. In contrast, in response to mechanical forces generated during collagen contraction, Akt is dephosphorylated and fibroblasts undergo apoptosis. The kinase(s) responsible for regulating Akt phosphorylation in response to matrix-derived mechanical signals are unclear. Integrin-linked kinase (ILK) is associated with the beta1 integrin in the focal adhesion complex and as such is a candidate kinase that may regulate Akt phosphorylation and fibroblast viability. Nevertheless, there is no direct evidence that matrix-derived mechanical forces regulate cell viability by modulating ILK activity. Here, we show that ILK activity decreased in response to collagen matrix contraction, which correlated with Akt dephosphorylation and induction of fibroblast apoptosis. In contrast, enforced activation of beta1 integrin by activating antibody preserved ILK and Akt activity during collagen matrix contraction, and this is associated with protection from collagen contraction-induced apoptosis. Knock-down of ILK by small, interfering RNA (siRNA) attenuated Akt phosphorylation in response to ligation of beta1 integrin by collagen or activating antibody and enhanced fibroblast apoptosis in response to collagen contraction. Kinase dead ILK attenuated Akt phosphorylation and enhanced fibroblast apoptosis, whereas hyperactive and wild type ILK augmented Akt phosphorylation and protected fibroblasts from apoptosis. Constitutively active Akt preserved Akt activity and rescued ILK siRNA-treated fibroblasts from collagen contraction-induced apoptosis. These data establish that matrix-derived mechanical forces sensed by beta1 integrin are capable of modulating ILK activity which regulates fibroblast viability via an Akt-dependent mechanism.

Interaction of electromagnetic fields with chondrocytes in gel culture

NASA Astrophysics Data System (ADS)

Grodzinsky, Alan J.; Buschmann, Michael D.; Gluzband, Yehezkiel A.

1992-01-01

The specific objectives of this research period were: (1) to quantify the effect of applied electric fields on chondrocyte metabolism, using a range of stimulation frequencies and amplitudes; (2) to compare the chondrocyte biosynthetic response to applied fields at early times in agarose gel culture before an extracellular matrix has accumulated and at later times after significant deposition of matrix around and between the cells; and (3) to begin to interpret the biosynthetic response to applied fields in terms of models of physical mechanisms. The results of these studies suggest that electric fields applied to chondrocytes in agarose can modulate the synthesis of proteoglycans and protein constituents. Biosynthesis may be inhibited or stimulated depending on the amplitude of the applied current density. In addition, the presence of extracellular matrix may enhance the ability of normal chondrocytes and cells in intact cartilage to respond to electric fields, although the presence of matrix was not required for the stimulatory response to be observed with Swarm rat chondrosarcoma cells.

The neurovascular unit, matrix proteases, and innate inflammation.

PubMed

del Zoppo, Gregory J

2010-10-01

In the central nervous system, microvessel-neuron interactions appear highly coordinated. The rapid simultaneous responses of the microvasculature, neurons, and glia to focal ischemia in experimental ischemic stroke suggest that these responses could be viewed in a unitary fashion, rather than as individual components. The "neurovascular unit" consists of microvessels (endothelial cells-basal lamina matrix-astrocyte end-feet [and pericytes]), astrocytes, neurons and their axons, and other supporting cells that are likely to modulate the function of the "unit." Each cell component generates an inflammatory response to ischemia. Matrix metalloproteinase (MMP)-9 was first associated with hemorrhagic transformation following focal ischemia in an experimental model. A series of studies of ischemic stroke patients also suggests a relationship between MMP-9 levels and several consequences of ischemic injury, including hemorrhagic transformation. Recent experimental work suggests specific cell sources for MMP-9 generation and for matrix proteases from four distinct families that could impact neurovascular unit integrity. © 2010 New York Academy of Sciences.

Tissue matrix arrays for high throughput screening and systems analysis of cell function

PubMed Central

Beachley, Vince Z.; Wolf, Matthew T.; Sadtler, Kaitlyn; Manda, Srikanth S.; Jacobs, Heather; Blatchley, Michael; Bader, Joel S.; Pandey, Akhilesh; Pardoll, Drew; Elisseeff, Jennifer H.

2015-01-01

Cell and protein arrays have demonstrated remarkable utility in the high-throughput evaluation of biological responses; however, they lack the complexity of native tissue and organs. Here, we describe tissue extracellular matrix (ECM) arrays for screening biological outputs and systems analysis. We spotted processed tissue ECM particles as two-dimensional arrays or incorporated them with cells to generate three-dimensional cell-matrix microtissue arrays. We then investigated the response of human stem, cancer, and immune cells to tissue ECM arrays originating from 11 different tissues, and validated the 2D and 3D arrays as representative of the in vivo microenvironment through quantitative analysis of tissue-specific cellular responses, including matrix production, adhesion and proliferation, and morphological changes following culture. The biological outputs correlated with tissue proteomics, and network analysis identified several proteins linked to cell function. Our methodology enables broad screening of ECMs to connect tissue-specific composition with biological activity, providing a new resource for biomaterials research and translation. PMID:26480475

Chaos and nonlinear dynamics of single-particle orbits in a magnetotaillike magnetic field

NASA Technical Reports Server (NTRS)

Chen, J.; Palmadesso, P. J.

1986-01-01

The properties of charged-particle motion in Hamiltonian dynamics are studied in a magnetotaillike magnetic field configuration. It is shown by numerical integration of the equation of motion that the system is generally nonintegrable and that the particle motion can be classified into three distinct types of orbits: bounded integrable orbits, unbounded stochastic orbits, and unbounded transient orbits. It is also shown that different regions of the phase space exhibit qualitatively different responses to external influences. The concept of 'differential memory' in single-particle distributions is proposed. Physical implications for the dynamical properties of the magnetotail plasmas and the possible generation of non-Maxwellian features in the distribution functions are discussed.

Optimizing dentin bond durability: strategies to prevent hydrolytic degradation of the hybrid layer

PubMed Central

Tjäderhane, Leo; Nascimento, Fabio D.; Breschi, Lorenzo; Mazzoni, Annalisa; Tersariol, Ivarne L.S.; Geraldeli, Saulo; Tezvergil-Mutluay, Arzu; Carrilho, Marcela; Carvalho, Ricardo M.; Tay, Franklin R.; Pashley, David H.

2014-01-01

Objectives Endogenous dentin collagenolytic enzymes, matrix metalloproteinases (MMPs) and cysteine cathepsins, are responsible for the time-related hydrolysis of collagen matrix of the hybrid layers. As the integrity of the collagen matrix is essential for the preservation of long-term dentin bond strength, inhibition or inactivation of endogenous dentin proteases is necessary for durable resin-bonded composite resin restorations. Methods Dentin contains collagenolytic enzymes, matrix metalloproteinases (MMPs) and cysteine cathepsins, which are responsible for the hydrolytic degradation of collagen matrix in the bonded interface. Several tentative approaches to prevent enzyme function either directly or indirectly have been proposed in the literature. Results Chlorhexidine, a general inhibitor of both MMPs and cysteine cathepsins, applied before primer/adhesive application is the most tested method. In general, these experiments have shown that enzyme inhibition is a promising scheme to improve hybrid layer preservation and bond strength durability. Other enzyme inhibitors, e.g. enzyme-inhibiting monomers and antimicrobial compounds, may be considered promising alternatives that would allow more simple clinical application than chlorhexidine. Cross-linking collagen and/or dentin organic matrix-bound enzymes could render hybrid layer organic matrix resistant to degradation, and complete removal of water from the hybrid layer with ethanol wet bonding or biomimetic remineralization should eliminate hydrolysis of both collagen and resin components. Significance Identification of the enzymes responsible for the hydrolysis of hybrid layer collagen and understanding their function has prompted several innovative approaches to retain the hybrid layer integrity and strong dentin bonding. The ultimate goal, prevention of collagen matrix degradation with techniques and commercially available materials that are simple and effective in clinical settings may be achievable in several ways, and will likely become reality in the near future. PMID:23953737

Spin-orbit coupling and the static polarizability of single-wall carbon nanotubes

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

Diniz, Ginetom S., E-mail: ginetom@gmail.com; Ulloa, Sergio E.

2014-07-14

We calculate the static longitudinal polarizability of single-wall carbon tubes in the long wavelength limit taking into account spin-orbit effects. We use a four-orbital orthogonal tight-binding formalism to describe the electronic states and the random phase approximation to calculate the dielectric function. We study the role of both the Rashba as well as the intrinsic spin-orbit interactions on the longitudinal dielectric response, i.e., when the probing electric field is parallel to the nanotube axis. The spin-orbit interaction modifies the nanotube electronic band dispersions, which may especially result in a small gap opening in otherwise metallic tubes. The bandgap size andmore » state features, the result of competition between Rashba and intrinsic spin-orbit interactions, result in drastic changes in the longitudinal static polarizability of the system. We discuss results for different nanotube types and the dependence on nanotube radius and spin-orbit couplings.« less

Coulomb-free and Coulomb-distorted recolliding quantum orbits in photoelectron holography

NASA Astrophysics Data System (ADS)

Maxwell, A. S.; Figueira de Morisson Faria, C.

2018-06-01

We perform a detailed analysis of the different types of orbits in the Coulomb quantum orbit strong-field approximation (CQSFA), ranging from direct to those undergoing hard collisions. We show that some of them exhibit clear counterparts in the standard formulations of the strong-field approximation for direct and rescattered above-threshold ionization, and show that the standard orbit classification commonly used in Coulomb-corrected models is over-simplified. We identify several types of rescattered orbits, such as those responsible for the low-energy structures reported in the literature, and determine the momentum regions in which they occur. We also find formerly overlooked interference patterns caused by backscattered Coulomb-corrected orbits and assess their effect on photoelectron angular distributions. These orbits improve the agreement of photoelectron angular distributions computed with the CQSFA with the outcome of ab initio methods for high energy phtotoelectrons perpendicular to the field polarization axis.

Temperature Dependence of Electrical Resistance of Woven Melt-Infiltrated SiCf/SiC Ceramic Matrix Composites

NASA Technical Reports Server (NTRS)

Appleby, Matthew P.; Morscher, Gregory N.; Zhu, Dongming

2016-01-01

Recent studies have successfully shown the use of electrical resistance (ER)measurements to monitor room temperature damage accumulation in SiC fiber reinforced SiC matrix composites (SiCf/SiC) Ceramic Matrix Composites (CMCs). In order to determine the feasibility of resistance monitoring at elevated temperatures, the present work investigates the temperature dependent electrical response of various MI (Melt Infiltrated)-CVI (Chemical Vapor Infiltrated) SiC/SiC composites containing Hi-Nicalon Type S, Tyranno ZMI and SA reinforcing fibers. Test were conducted using a commercially available isothermal testing apparatus as well as a novel, laser-based heating approach developed to more accurately simulate thermomechanical testing of CMCs. Secondly, a post-test inspection technique is demonstrated to show the effect of high-temperature exposure on electrical properties. Analysis was performed to determine the respective contribution of the fiber and matrix to the overall composite conductivity at elevated temperatures. It was concluded that because the silicon-rich matrix material dominates the electrical response at high temperature, ER monitoring would continue to be a feasible method for monitoring stress dependent matrix cracking of melt-infiltrated SiC/SiC composites under high temperature mechanical testing conditions. Finally, the effect of thermal gradients generated during localized heating of tensile coupons on overall electrical response of the composite is determined.

Inelastic deformation of metal matrix composites

NASA Technical Reports Server (NTRS)

Lissenden, C. J.; Herakovich, C. T.; Pindera, M-J.

1993-01-01

A theoretical model capable of predicting the thermomechanical response of continuously reinforced metal matrix composite laminates subjected to multiaxial loading was developed. A micromechanical model is used in conjunction with nonlinear lamination theory to determine inelastic laminae response. Matrix viscoplasticity, residual stresses, and damage to the fiber/matrix interfacial zone are explicitly included in the model. The representative cell of the micromechanical model is considered to be in a state of generalized plane strain, enabling a quasi two-dimensional analysis to be performed. Constant strain finite elements are formulated with elastic-viscoplastic constitutive equations. Interfacial debonding is incorporated into the model through interface elements based on the interfacial debonding theory originally presented by Needleman, and modified by Tvergaard. Nonlinear interfacial constitutive equations relate interfacial tractions to displacement discontinuities at the interface. Theoretical predictions are compared with the results of an experimental program conducted on silicon carbide/titanium (SiC/Ti) unidirectional, (O4), and angle-ply, (+34)(sub s), tubular specimens. Multiaxial loading included increments of axial tension, compression, torque, and internal pressure. Loadings were chosen in an effort to distinguish inelastic deformation due to damage from matrix plasticity and separate time-dependent effects from time-independent effects. Results show that fiber/matrix debonding is nonuniform throughout the composite and is a major factor in the effective response. Also, significant creep behavior occurs at relatively low applied stress levels at room temperature.

Recent advances at NASA in calculating the electronic spectra of diatomic molecules

NASA Technical Reports Server (NTRS)

Whiting, Ellis E.; Paterson, John A.

1988-01-01

Advanced entry vehicles, such as the proposed Aero-assisted Orbital Transfer Vehicle, provide new and challenging problems for spectroscopy. Large portions of the flow field about such vehicles will be characterized by chemical and thermal nonequilibrium. Only by considering the actual overlap of the atomic and rotational lines emitted by the species present can the impact of radiative transport within the flow field be assessed correctly. To help make such an assessment, a new computer program is described that can generate high-resolution, line-by-line spectra for any spin-allowed transitions in diatomic molecules. The program includes the matrix elements for the rotational energy and distortion to the fourth order; the spin-orbit, spin-spin, and spin-rotation interactions to first order; and the lambda splitting by a perturbation calculation. An overview of the Computational Chemistry Branch at Ames Research Center is also presented.

Electron capture in collisions of S4+ with atomic hydrogen

NASA Astrophysics Data System (ADS)

Stancil, P. C.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Zygelman, B.

2001-06-01

Charge transfer processes due to collisions of ground state S4+(3s2 1S) ions with atomic hydrogen are investigated for energies between 1 meV u-1 and 10 MeV u-1 using the quantum mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC) and continuum distorted wave methods. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were explored, including different momentum and radial distributions for the initial state, as well as effective charge and quantum-defect models to determine the corresponding quantum state after capture into final partially stripped S3+ excited classical states. Hydrogen target isotope effects are explored and rate coefficients for temperatures between 100 and 106 K are also presented.

Decentralized Feedback Controllers for Exponential Stabilization of Hybrid Periodic Orbits: Application to Robotic Walking.

PubMed

Hamed, Kaveh Akbari; Gregg, Robert D

2016-07-01

This paper presents a systematic algorithm to design time-invariant decentralized feedback controllers to exponentially stabilize periodic orbits for a class of hybrid dynamical systems arising from bipedal walking. The algorithm assumes a class of parameterized and nonlinear decentralized feedback controllers which coordinate lower-dimensional hybrid subsystems based on a common phasing variable. The exponential stabilization problem is translated into an iterative sequence of optimization problems involving bilinear and linear matrix inequalities, which can be easily solved with available software packages. A set of sufficient conditions for the convergence of the iterative algorithm to a stabilizing decentralized feedback control solution is presented. The power of the algorithm is demonstrated by designing a set of local nonlinear controllers that cooperatively produce stable walking for a 3D autonomous biped with 9 degrees of freedom, 3 degrees of underactuation, and a decentralization scheme motivated by amputee locomotion with a transpelvic prosthetic leg.

Novel strategy to implement active-space coupled-cluster methods

NASA Astrophysics Data System (ADS)

Rolik, Zoltán; Kállay, Mihály

2018-03-01

A new approach is presented for the efficient implementation of coupled-cluster (CC) methods including higher excitations based on a molecular orbital space partitioned into active and inactive orbitals. In the new framework, the string representation of amplitudes and intermediates is used as long as it is beneficial, but the contractions are evaluated as matrix products. Using a new diagrammatic technique, the CC equations are represented in a compact form due to the string notations we introduced. As an application of these ideas, a new automated implementation of the single-reference-based multi-reference CC equations is presented for arbitrary excitation levels. The new program can be considered as an improvement over the previous implementations in many respects; e.g., diagram contributions are evaluated by efficient vectorized subroutines. Timings for test calculations for various complete active-space problems are presented. As an application of the new code, the weak interactions in the Be dimer were studied.

Local Descriptors of Dynamic and Nondynamic Correlation.

PubMed

Ramos-Cordoba, Eloy; Matito, Eduard

2017-06-13

Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic correlation, which is usually assesed by scalar measures. Existing measures of electron correlation do not consider separately the regions of the Cartesian space where dynamic or nondynamic correlation are most important. We introduce real-space descriptors of dynamic and nondynamic electron correlation that admit orbital decomposition. Integration of the local descriptors yields global numbers that can be used to quantify dynamic and nondynamic correlation. Illustrative examples over different chemical systems with varying electron correlation regimes are used to demonstrate the capabilities of the local descriptors. Since the expressions only require orbitals and occupation numbers, they can be readily applied in the context of local correlation methods, hybrid methods, density matrix functional theory, and fractional-occupancy density functional theory.

Reducing Formation-Keeping Maneuver Costs for Formation Flying Satellites in Low-Earth Orbit

NASA Technical Reports Server (NTRS)

Hamilton, Nicholas

2001-01-01

Several techniques are used to synthesize the formation-keeping control law for a three-satellite formation in low-earth orbit. The objective is to minimize maneuver cost and position tracking error. Initial reductions are found for a one-satellite case by tuning the state-weighting matrix within the linear-quadratic-Gaussian framework. Further savings come from adjusting the maneuver interval. Scenarios examined include cases with and without process noise. These results are then applied to a three-satellite formation. For both the one-satellite and three-satellite cases, increasing the maneuver interval yields a decrease in maneuver cost and an increase in position tracking error. A maneuver interval of 8-10 minutes provides a good trade-off between maneuver cost and position tracking error. An analysis of the closed-loop poles with respect to varying maneuver intervals explains the effectiveness of the chosen maneuver interval.

An economical semi-analytical orbit theory for micro-computer applications

NASA Technical Reports Server (NTRS)

Gordon, R. A.

1988-01-01

An economical algorithm is presented for predicting the position of a satellite perturbed by drag and zonal harmonics J sub 2 through J sub 4. Simplicity being of the essence, drag is modeled as a secular decay rate in the semi-axis (retarded motion); with the zonal perturbations modeled from a modified version of the Brouwers formulas. The algorithm is developed as: an alternative on-board orbit predictor; a back up propagator requiring low energy consumption; or a ground based propagator for microcomputer applications (e.g., at the foot of an antenna). An O(J sub 2) secular retarded state partial matrix (matrizant) is also given to employ with state estimation. The theory was implemented in BASIC on an inexpensive microcomputer, the program occupying under 8K bytes of memory. Simulated trajectory data and real tracking data are employed to illustrate the theory's ability to accurately accommodate oblateness and drag effects.

Quantum storage of orbital angular momentum entanglement in an atomic ensemble.

PubMed

Ding, Dong-Sheng; Zhang, Wei; Zhou, Zhi-Yuan; Shi, Shuai; Xiang, Guo-Yong; Wang, Xi-Shi; Jiang, Yun-Kun; Shi, Bao-Sen; Guo, Guang-Can

2015-02-06

Constructing a quantum memory for a photonic entanglement is vital for realizing quantum communication and network. Because of the inherent infinite dimension of orbital angular momentum (OAM), the photon's OAM has the potential for encoding a photon in a high-dimensional space, enabling the realization of high channel capacity communication. Photons entangled in orthogonal polarizations or optical paths had been stored in a different system, but there have been no reports on the storage of a photon pair entangled in OAM space. Here, we report the first experimental realization of storing an entangled OAM state through the Raman protocol in a cold atomic ensemble. We reconstruct the density matrix of an OAM entangled state with a fidelity of 90.3%±0.8% and obtain the Clauser-Horne-Shimony-Holt inequality parameter S of 2.41±0.06 after a programed storage time. All results clearly show the preservation of entanglement during the storage.

Decentralized Feedback Controllers for Exponential Stabilization of Hybrid Periodic Orbits: Application to Robotic Walking*

PubMed Central

Hamed, Kaveh Akbari; Gregg, Robert D.

2016-01-01

This paper presents a systematic algorithm to design time-invariant decentralized feedback controllers to exponentially stabilize periodic orbits for a class of hybrid dynamical systems arising from bipedal walking. The algorithm assumes a class of parameterized and nonlinear decentralized feedback controllers which coordinate lower-dimensional hybrid subsystems based on a common phasing variable. The exponential stabilization problem is translated into an iterative sequence of optimization problems involving bilinear and linear matrix inequalities, which can be easily solved with available software packages. A set of sufficient conditions for the convergence of the iterative algorithm to a stabilizing decentralized feedback control solution is presented. The power of the algorithm is demonstrated by designing a set of local nonlinear controllers that cooperatively produce stable walking for a 3D autonomous biped with 9 degrees of freedom, 3 degrees of underactuation, and a decentralization scheme motivated by amputee locomotion with a transpelvic prosthetic leg. PMID:27990059