Bulk diffusion in a kinetically constrained lattice gas

NASA Astrophysics Data System (ADS)

Arita, Chikashi; Krapivsky, P. L.; Mallick, Kirone

2018-03-01

In the hydrodynamic regime, the evolution of a stochastic lattice gas with symmetric hopping rules is described by a diffusion equation with density-dependent diffusion coefficient encapsulating all microscopic details of the dynamics. This diffusion coefficient is, in principle, determined by a Green-Kubo formula. In practice, even when the equilibrium properties of a lattice gas are analytically known, the diffusion coefficient cannot be computed except when a lattice gas additionally satisfies the gradient condition. We develop a procedure to systematically obtain analytical approximations for the diffusion coefficient for non-gradient lattice gases with known equilibrium. The method relies on a variational formula found by Varadhan and Spohn which is a version of the Green-Kubo formula particularly suitable for diffusive lattice gases. Restricting the variational formula to finite-dimensional sub-spaces allows one to perform the minimization and gives upper bounds for the diffusion coefficient. We apply this approach to a kinetically constrained non-gradient lattice gas in two dimensions, viz. to the Kob-Andersen model on the square lattice.

Perturbative renormalization factors and O(a{sup 2}) corrections for lattice four-fermion operators with improved fermion/gluon actions

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

Constantinou, Martha; Panagopoulos, Haralambos; Skouroupathis, Apostolos

2011-04-01

In this work we calculate the corrections to the amputated Green's functions of four-fermion operators, in 1-loop lattice perturbation theory. One of the novel aspects of our calculations is that they are carried out to second order in the lattice spacing, O(a{sup 2}). We employ the Wilson/clover action for massless fermions (also applicable for the twisted mass action in the chiral limit) and a family of Symanzik improved actions for gluons. Our calculations have been carried out in a general covariant gauge. Results have been obtained for several popular choices of values for the Symanzik coefficients (Plaquette, Tree-level Symanzik, Iwasaki,more » TILW and DBW2 action). While our Green's function calculations regard any pointlike four-fermion operators which do not mix with lower dimension ones, we pay particular attention to {Delta}F=2 operators, both parity conserving and parity violating (F stands for flavor: S, C, B). By appropriately projecting those bare Green's functions we compute the perturbative renormalization constants for a complete basis of four-fermion operators and we study their mixing pattern. For some of the actions considered here, even O(a{sup 0}) results did not exist in the literature to date. The correction terms which we calculate (along with our previous O(a{sup 2}) calculation of Z{sub {Psi}}[M. Constantinou, V. Lubicz, H. Panagopoulos, and F. Stylianou, J. High Energy Phys. 10 (2009) 064.][M. Constantinou, P. Dimopoulos, R. Frezzotti, G. Herdoiza, K. Jansen, V. Lubicz, H. Panagopoulos, G. C. Rossi, S. Simula, F. Stylianou, and A. Vladikas, J. High Energy Phys. 08 (2010) 068.][C. Alexandrou, M. Constantinou, T. Korzec, H. Panagopoulos, and F. Stylianou (unpublished).]) are essential ingredients for minimizing the lattice artifacts which are present in nonperturbative evaluations of renormalization constants with the RI{sup '}-MOM method. Our perturbative results, for the matrix elements of {Delta}F=2 operators and for the corresponding renormalization matrices, depend on a large number of parameters: coupling constant, number of colors, lattice spacing, external momentum, clover parameter, Symanzik coefficients, gauge parameter. To make these results most easily accessible to the reader, we have included them in the distribution package of this paper, as an ASCII file named: 4-fermi.m; the file is best perused as Mathematica input. The main results of this work have been applied to improve nonperturbative estimates of the B{sub K}-parameter in N{sub F}=2 twisted mass lattice QCD [M. Constantinou, P. Dimopoulos, R. Frezzotti, K. Jansen, V. Gimenez, V. Lubicz, F. Mescia, H. Panagopoulos, M. Papinutto, G. C. Rossi, S. Simula, A. Skouroupathis, F. Stylianou, and A. Vladikas, arXiv:1009.5606.].« less

General point dipole theory for periodic metasurfaces: magnetoelectric scattering lattices coupled to planar photonic structures.

PubMed

Chen, Yuntian; Zhang, Yan; Femius Koenderink, A

2017-09-04

We study semi-analytically the light emission and absorption properties of arbitrary stratified photonic structures with embedded two-dimensional magnetoelectric point scattering lattices, as used in recent plasmon-enhanced LEDs and solar cells. By employing dyadic Green's function for the layered structure in combination with the Ewald lattice summation to deal with the particle lattice, we develop an efficient method to study the coupling between planar 2D scattering lattices of plasmonic, or metamaterial point particles, coupled to layered structures. Using the 'array scanning method' we deal with localized sources. Firstly, we apply our method to light emission enhancement of dipole emitters in slab waveguides, mediated by plasmonic lattices. We benchmark the array scanning method against a reciprocity-based approach to find that the calculated radiative rate enhancement in k-space below the light cone shows excellent agreement. Secondly, we apply our method to study absorption-enhancement in thin-film solar cells mediated by periodic Ag nanoparticle arrays. Lastly, we study the emission distribution in k-space of a coupled waveguide-lattice system. In particular, we explore the dark mode excitation on the plasmonic lattice using the so-called array scanning method. Our method could be useful for simulating a broad range of complex nanophotonic structures, i.e., metasurfaces, plasmon-enhanced light emitting systems and photovoltaics.

Application of time dependent Green's function method to scattering of elastic waves in anisotropic solids

NASA Astrophysics Data System (ADS)

Tewary, Vinod K.; Fortunko, Christopher M.

The present, time-dependent 3D Green's function method resembles that used to study the propagation of elastic waves in a general, anisotropic half-space in the lattice dynamics of crystals. The method is used to calculate the scattering amplitude of elastic waves from a discontinuity in the half-space; exact results are obtained for 3D pulse propagation in a general, anisotropic half-space that contains either an interior point or a planar scatterer. The results thus obtained are applicable in the design of ultrasonic scattering experiments, especially as an aid in the definition of the spatial and time-domain transducer responses that can maximize detection reliability for specific categories of flaws in highly anisotropic materials.

Polaron mobility obtained by a variational approach for lattice Fröhlich models

NASA Astrophysics Data System (ADS)

Kornjača, Milan; Vukmirović, Nenad

2018-04-01

Charge carrier mobility for a class of lattice models with long-range electron-phonon interaction was investigated. The approach for mobility calculation is based on a suitably chosen unitary transformation of the model Hamiltonian which transforms it into the form where the remaining interaction part can be treated as a perturbation. Relevant spectral functions were then obtained using Matsubara Green's functions technique and charge carrier mobility was evaluated using Kubo's linear response formula. Numerical results were presented for a wide range of electron-phonon interaction strengths and temperatures in the case of one-dimensional version of the model. The results indicate that the mobility decreases with increasing temperature for all electron-phonon interaction strengths in the investigated range, while longer interaction range leads to more mobile carriers.

Instanton liquid properties from lattice QCD

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

Athenodorou, A.; Boucaud, Philippe; De Soto, F.

Here, we examined the instanton contribution to the QCD configurations generated from lattice QCD for N F = 0, N F = 2 + 1 and N F = 2 + 1 + 1 dynamical quark flavors from two different and complementary approaches. First via the use of Gradient flow, we computed instanton liquid properties using an algorithm to localize instantons in the gauge field configurations and studied their evolution with flow time. Then, the analysis of the running at low momenta of gluon Green's functions serves as an independent confirmation of the instanton density which can also be derivedmore » without the use of the Gradient flow.« less

Instanton liquid properties from lattice QCD

DOE PAGES

Athenodorou, A.; Boucaud, Philippe; De Soto, F.; ...

2018-02-22

Here, we examined the instanton contribution to the QCD configurations generated from lattice QCD for N F = 0, N F = 2 + 1 and N F = 2 + 1 + 1 dynamical quark flavors from two different and complementary approaches. First via the use of Gradient flow, we computed instanton liquid properties using an algorithm to localize instantons in the gauge field configurations and studied their evolution with flow time. Then, the analysis of the running at low momenta of gluon Green's functions serves as an independent confirmation of the instanton density which can also be derivedmore » without the use of the Gradient flow.« less

Generalized nonequilibrium vertex correction method in coherent medium theory for quantum transport simulation of disordered nanoelectronics

NASA Astrophysics Data System (ADS)

Yan, Jiawei; Ke, Youqi

2016-07-01

Electron transport properties of nanoelectronics can be significantly influenced by the inevitable and randomly distributed impurities/defects. For theoretical simulation of disordered nanoscale electronics, one is interested in both the configurationally averaged transport property and its statistical fluctuation that tells device-to-device variability induced by disorder. However, due to the lack of an effective method to do disorder averaging under the nonequilibrium condition, the important effects of disorders on electron transport remain largely unexplored or poorly understood. In this work, we report a general formalism of Green's function based nonequilibrium effective medium theory to calculate the disordered nanoelectronics. In this method, based on a generalized coherent potential approximation for the Keldysh nonequilibrium Green's function, we developed a generalized nonequilibrium vertex correction method to calculate the average of a two-Keldysh-Green's-function correlator. We obtain nine nonequilibrium vertex correction terms, as a complete family, to express the average of any two-Green's-function correlator and find they can be solved by a set of linear equations. As an important result, the averaged nonequilibrium density matrix, averaged current, disorder-induced current fluctuation, and averaged shot noise, which involve different two-Green's-function correlators, can all be derived and computed in an effective and unified way. To test the general applicability of this method, we applied it to compute the transmission coefficient and its fluctuation with a square-lattice tight-binding model and compared with the exact results and other previously proposed approximations. Our results show very good agreement with the exact results for a wide range of disorder concentrations and energies. In addition, to incorporate with density functional theory to realize first-principles quantum transport simulation, we have also derived a general form of conditionally averaged nonequilibrium Green's function for multicomponent disorders.

Similarity between the superconductivity in the graphene with the spin transport in the two-dimensional antiferromagnet in the honeycomb lattice

NASA Astrophysics Data System (ADS)

Lima, L. S.

2017-02-01

We have used the Dirac's massless quasi-particles together with the Kubo's formula to study the spin transport by electrons in the graphene monolayer. We have calculated the electric conductivity and verified the behavior of the AC and DC currents of this system, that is a relativistic electron plasma. Our results show that the AC conductivity tends to infinity in the limit ω → 0 , similar to the behavior obtained for the spin transport in the two-dimensional frustrated antiferromagnet in the honeycomb lattice. We have made a diagrammatic expansion for the Green's function and we have not gotten significative change in the results.

Method to manage integration error in the Green-Kubo method.

PubMed

Oliveira, Laura de Sousa; Greaney, P Alex

2017-02-01

The Green-Kubo method is a commonly used approach for predicting transport properties in a system from equilibrium molecular dynamics simulations. The approach is founded on the fluctuation dissipation theorem and relates the property of interest to the lifetime of fluctuations in its thermodynamic driving potential. For heat transport, the lattice thermal conductivity is related to the integral of the autocorrelation of the instantaneous heat flux. A principal source of error in these calculations is that the autocorrelation function requires a long averaging time to reduce remnant noise. Integrating the noise in the tail of the autocorrelation function becomes conflated with physically important slow relaxation processes. In this paper we present a method to quantify the uncertainty on transport properties computed using the Green-Kubo formulation based on recognizing that the integrated noise is a random walk, with a growing envelope of uncertainty. By characterizing the noise we can choose integration conditions to best trade off systematic truncation error with unbiased integration noise, to minimize uncertainty for a given allocation of computational resources.

Method to manage integration error in the Green-Kubo method

NASA Astrophysics Data System (ADS)

Oliveira, Laura de Sousa; Greaney, P. Alex

2017-02-01

The Green-Kubo method is a commonly used approach for predicting transport properties in a system from equilibrium molecular dynamics simulations. The approach is founded on the fluctuation dissipation theorem and relates the property of interest to the lifetime of fluctuations in its thermodynamic driving potential. For heat transport, the lattice thermal conductivity is related to the integral of the autocorrelation of the instantaneous heat flux. A principal source of error in these calculations is that the autocorrelation function requires a long averaging time to reduce remnant noise. Integrating the noise in the tail of the autocorrelation function becomes conflated with physically important slow relaxation processes. In this paper we present a method to quantify the uncertainty on transport properties computed using the Green-Kubo formulation based on recognizing that the integrated noise is a random walk, with a growing envelope of uncertainty. By characterizing the noise we can choose integration conditions to best trade off systematic truncation error with unbiased integration noise, to minimize uncertainty for a given allocation of computational resources.

Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics

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

Kumagai, Tomohisa, E-mail: kumagai@criepi.denken.or.jp; Nakamura, Kaoru; Yamada, Susumu

The effects of guest atomic species in Si clathrates on the lattice thermal conductivity were studied using classical molecular dynamics calculations. The interaction between a host atom and a guest atom was described by the Morse potential function while that between host atoms was described by the Tersoff potential. The parameters of the potentials were newly determined for this study such that the potential curves obtained from first-principles calculations for the insertion of a guest atom into a Si cage were successfully reproduced. The lattice thermal conductivities were calculated by using the Green-Kubo method. The experimental lattice thermal conductivity ofmore » Ba{sub 8}Ga{sub 16}Si{sub 30} can be successfully reproduced using the method. As a result, the lattice thermal conductivities of type-I Si clathrates, M{sub 8}Si{sub 46} (M = Na, Mg, K, Ca Rb, Sr, Cs, or Ba), were obtained. It is found that the lattice thermal conductivities of M{sub 8}Si{sub 46}, where M is IIA elements (i.e., M = Mg, Ca, Sr, or Ba) tend to be lower than those of M{sub 8}Si{sub 46}, where M is IA elements (i.e., M = Na, K, Rb, or Cs). Those of {sup m}M{sub 8}Si{sub 46}, where m was artificially modified atomic weight were also obtained. The obtained lattice thermal conductivity can be regarded as a function of a characteristic frequency, f{sub c}. That indicates minimum values around f{sub c}=2-4 THz, which corresponds to the center of the frequencies of the transverse acoustic phonon modes associated with Si cages.« less

Effective elastic moduli of triangular lattice material with defects

NASA Astrophysics Data System (ADS)

Liu, Xiaoyu; Liang, Naigang

2012-10-01

This paper presents an attempt to extend homogenization analysis for the effective elastic moduli of triangular lattice materials with microstructural defects. The proposed homogenization method adopts a process based on homogeneous strain boundary conditions, the micro-scale constitutive law and the micro-to-macro static operator to establish the relationship between the macroscopic properties of a given lattice material to its micro-discrete behaviors and structures. Further, the idea behind Eshelby's equivalent eigenstrain principle is introduced to replace a defect distribution by an imagining displacement field (eigendisplacement) with the equivalent mechanical effect, and the triangular lattice Green's function technique is developed to solve the eigendisplacement field. The proposed method therefore allows handling of different types of microstructural defects as well as its arbitrary spatial distribution within a general and compact framework. Analytical closed-form estimations are derived, in the case of the dilute limit, for all the effective elastic moduli of stretch-dominated triangular lattices containing fractured cell walls and missing cells, respectively. Comparison with numerical results, the Hashin-Shtrikman upper bounds and uniform strain upper bounds are also presented to illustrate the predictive capability of the proposed method for lattice materials. Based on this work, we propose that not only the effective Young's and shear moduli but also the effective Poisson's ratio of triangular lattice materials depend on the number density of fractured cell walls and their spatial arrangements.

Influence of phonon-phonon coupling on superconducting state in honeycomb-type crystal lattice

NASA Astrophysics Data System (ADS)

Drzazga, E. A.; Szczȩśniak, R.; Domagalska, I. A.

2018-01-01

We have taken into account the superconducting state inducing in the crystal lattice of the honeycomb-type. In the framework of the Eliashberg theory, we have determined the thermodynamic properties of the system. The phonon spectral function, which is the input parameter in the Eliashberg equations, has been calculated by using the thermodynamic Green functions. We have considered the model of the coupled Einstein oscillators with frequency ω0 = 100 meV. We have shown that the increasing inter-phonon coupling constant (f) causes the rapid growth of the critical temperature ([TC]max = 36.2 K) just below the maximum value of f equal to 0.25ω0. Simultaneously, the order parameter and the thermodynamic critical field take the values increasingly distant from the predictions of the BCS theory, which results from the strong-coupling and the retardation effects.

Mesoscopic-microscopic spatial stochastic simulation with automatic system partitioning.

PubMed

Hellander, Stefan; Hellander, Andreas; Petzold, Linda

2017-12-21

The reaction-diffusion master equation (RDME) is a model that allows for efficient on-lattice simulation of spatially resolved stochastic chemical kinetics. Compared to off-lattice hard-sphere simulations with Brownian dynamics or Green's function reaction dynamics, the RDME can be orders of magnitude faster if the lattice spacing can be chosen coarse enough. However, strongly diffusion-controlled reactions mandate a very fine mesh resolution for acceptable accuracy. It is common that reactions in the same model differ in their degree of diffusion control and therefore require different degrees of mesh resolution. This renders mesoscopic simulation inefficient for systems with multiscale properties. Mesoscopic-microscopic hybrid methods address this problem by resolving the most challenging reactions with a microscale, off-lattice simulation. However, all methods to date require manual partitioning of a system, effectively limiting their usefulness as "black-box" simulation codes. In this paper, we propose a hybrid simulation algorithm with automatic system partitioning based on indirect a priori error estimates. We demonstrate the accuracy and efficiency of the method on models of diffusion-controlled networks in 3D.

Single-hole spectral function and spin-charge separation in the t-J model

NASA Astrophysics Data System (ADS)

Mishchenko, A. S.; Prokof'ev, N. V.; Svistunov, B. V.

2001-07-01

Worm algorithm Monte Carlo simulations of the hole Green function with subsequent spectral analysis were performed for 0.1<=J/t<=0.4 on lattices with up to L×L=32×32 sites at a temperature as low as T=J/40, and present, apparently, the hole spectral function in the thermodynamic limit. Spectral analysis reveals a δ-function-sharp quasiparticle peak at the lower edge of the spectrum that is incompatible with the power-law singularity and thus rules out the possibility of spin-charge separation in this parameter range. Spectral continuum features two peaks separated by a gap ~4÷5 t.

Influence of quantum phase transition on spin transport in the quantum antiferromagnet in the honeycomb lattice

NASA Astrophysics Data System (ADS)

Lima, L. S.

2017-06-01

We use the SU(3) Schwinger boson theory to study the spin transport properties of the two-dimensional anisotropic frustrated Heisenberg model in a honeycomb lattice at T = 0 with single ion anisotropy and third neighbor interactions. We have investigated the behavior of the spin conductivity for this model that presents exchange interactions J1 , J2 and J3 . We study the spin transport in the Bose-Einstein condensation regime where the bosons tz are condensed. Our results show an influence of the quantum phase transition point on the spin conductivity behavior. We also have made a diagrammatic expansion for the Green-function and did not obtain any significant change of the results.

Instability of superfluid Fermi gases induced by a rotonlike density mode in optical lattices

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

Yunomae, Yoshihiro; Yamamoto, Daisuke; Danshita, Ippei

2009-12-15

We study the stability of superfluid Fermi gases in deep optical lattices in the BCS-Bose-Einstein condensation (BEC) crossover at zero temperature. Within the tight-binding attractive Hubbard model, we calculate the spectrum of the low-energy Anderson-Bogoliubov (AB) mode as well as the single-particle excitations in the presence of superfluid flow in order to determine the critical velocities. To obtain the spectrum of the AB mode, we calculate the density response function in the generalized random-phase approximation applying the Green's function formalism developed by Cote and Griffin to the Hubbard model. We find that the spectrum of the AB mode is separatedmore » from the particle-hole continuum having the characteristic rotonlike minimum at short wavelength due to the strong charge-density-wave fluctuations. The energy of the rotonlike minimum decreases with increasing the lattice velocity and it reaches zero at the critical velocity which is smaller than the pair-breaking velocity. This indicates that the superfluid state is energetically unstable due to the spontaneous emission of the short-wavelength rotonlike excitations of the AB mode instead due to pair breaking. We determine the critical velocities as functions of the interaction strength across the BCS-BEC crossover regime.« less

Strong-coupling analysis of two-dimensional O({ital N}) {sigma} models with {ital N}{le}2 on square, triangular, and honeycomb lattices

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

Campostrini, M.; Pelissetto, A.; Rossi, P.

1996-09-01

The critical behavior of two-dimensional (2D) O({ital N}) {sigma} models with {ital N}{le}2 on square, triangular, and honeycomb lattices is investigated by an analysis of the strong-coupling expansion of the two-point fundamental Green{close_quote}s function {ital G}({ital x}), calculated up to 21st order on the square lattice, 15th order on the triangular lattice, and 30th order on the honeycomb lattice. For {ital N}{lt}2 the critical behavior is of power-law type, and the exponents {gamma} and {nu} extracted from our strong-coupling analysis confirm exact results derived assuming universality with solvable solid-on-solid models. At {ital N}=2, i.e., for the 2D {ital XY} model,more » the results from all lattices considered are consistent with the Kosterlitz-Thouless exponential approach to criticality, characterized by an exponent {sigma}=1/2, and with universality. The value {sigma}=1/2 is confirmed within an uncertainty of few percent. The prediction {eta}=1/4 is also roughly verified. For various values of {ital N}{le}2, we determine some ratios of amplitudes concerning the two-point function {ital G}({ital x}) in the critical limit of the symmetric phase. This analysis shows that the low-momentum behavior of {ital G}({ital x}) in the critical region is essentially Gaussian at all values of {ital N}{le}2. Exact results for the long-distance behavior of {ital G}({ital x}) when {ital N}=1 (Ising model in the strong-coupling phase) confirm this statement. {copyright} {ital 1996 The American Physical Society.}« less

A program for calculating photonic band structures, Green's functions and transmission/reflection coefficients using a non-orthogonal FDTD method

NASA Astrophysics Data System (ADS)

Ward, A. J.; Pendry, J. B.

2000-06-01

In this paper we present an updated version of our ONYX program for calculating photonic band structures using a non-orthogonal finite difference time domain method. This new version employs the same transparent formalism as the first version with the same capabilities for calculating photonic band structures or causal Green's functions but also includes extra subroutines for the calculation of transmission and reflection coefficients. Both the electric and magnetic fields are placed onto a discrete lattice by approximating the spacial and temporal derivatives with finite differences. This results in discrete versions of Maxwell's equations which can be used to integrate the fields forwards in time. The time required for a calculation using this method scales linearly with the number of real space points used in the discretization so the technique is ideally suited to handling systems with large and complicated unit cells.

Comparative analysis of quantum cascade laser modeling based on density matrices and non-equilibrium Green's functions

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

Lindskog, M., E-mail: martin.lindskog@teorfys.lu.se; Wacker, A.; Wolf, J. M.

2014-09-08

We study the operation of an 8.5 μm quantum cascade laser based on GaInAs/AlInAs lattice matched to InP using three different simulation models based on density matrix (DM) and non-equilibrium Green's function (NEGF) formulations. The latter advanced scheme serves as a validation for the simpler DM schemes and, at the same time, provides additional insight, such as the temperatures of the sub-band carrier distributions. We find that for the particular quantum cascade laser studied here, the behavior is well described by simple quantum mechanical estimates based on Fermi's golden rule. As a consequence, the DM model, which includes second order currents,more » agrees well with the NEGF results. Both these simulations are in accordance with previously reported data and a second regrown device.« less

Continuum limit of electrostatic gyrokinetic absolute equilibrium

NASA Astrophysics Data System (ADS)

Zhu, Jian-Zhou

2012-06-01

Electrostatic gyrokinetic absolute equilibria with continuum velocity field are obtained through the partition function and through the Green function of the functional integral. The new results justify and explain the prescription for quantization/discretization or taking the continuum limit of velocity. The mistakes in the Appendix D of our earlier work [J.-Z. Zhu and G. W. Hammett, Phys. Plasmas 17, 122307 (2010)] are explained and corrected. If the lattice spacing for discretizing velocity is big enough, all the invariants could concentrate at the lowest Fourier modes in a negative-temperature state, which might indicate a possible variation of the dual cascade picture in 2D plasma turbulence.

Lattice model of ionic liquid confined by metal electrodes

NASA Astrophysics Data System (ADS)

Girotto, Matheus; Malossi, Rodrigo M.; dos Santos, Alexandre P.; Levin, Yan

2018-05-01

We study, using Monte Carlo simulations, the density profiles and differential capacitance of ionic liquids confined by metal electrodes. To compute the electrostatic energy, we use the recently developed approach based on periodic Green's functions. The method also allows us to easily calculate the induced charge on the electrodes permitting an efficient implementation of simulations in a constant electrostatic potential ensemble. To speed up the simulations further, we model the ionic liquid as a lattice Coulomb gas and precalculate the interaction potential between the ions. We show that the lattice model captures the transition between camel-shaped and bell-shaped capacitance curves—the latter characteristic of ionic liquids (strong coupling limit) and the former of electrolytes (weak coupling). We observe the appearance of a second peak in the differential capacitance at ≈0.5 V for 2:1 ionic liquids, as the packing fraction is increased. Finally, we show that ionic size asymmetry decreases substantially the capacitance maximum, when all other parameters are kept fixed.

Principal component analysis for fermionic critical points

NASA Astrophysics Data System (ADS)

Costa, Natanael C.; Hu, Wenjian; Bai, Z. J.; Scalettar, Richard T.; Singh, Rajiv R. P.

2017-11-01

We use determinant quantum Monte Carlo (DQMC), in combination with the principal component analysis (PCA) approach to unsupervised learning, to extract information about phase transitions in several of the most fundamental Hamiltonians describing strongly correlated materials. We first explore the zero-temperature antiferromagnet to singlet transition in the periodic Anderson model, the Mott insulating transition in the Hubbard model on a honeycomb lattice, and the magnetic transition in the 1/6-filled Lieb lattice. We then discuss the prospects for learning finite temperature superconducting transitions in the attractive Hubbard model, for which there is no sign problem. Finally, we investigate finite temperature charge density wave (CDW) transitions in the Holstein model, where the electrons are coupled to phonon degrees of freedom, and carry out a finite size scaling analysis to determine Tc. We examine the different behaviors associated with Hubbard-Stratonovich auxiliary field configurations on both the entire space-time lattice and on a single imaginary time slice, or other quantities, such as equal-time Green's and pair-pair correlation functions.

Renormalization of Supersymmetric QCD on the Lattice

NASA Astrophysics Data System (ADS)

Costa, Marios; Panagopoulos, Haralambos

2018-03-01

We perform a pilot study of the perturbative renormalization of a Supersymmetric gauge theory with matter fields on the lattice. As a specific example, we consider Supersymmetric N=1 QCD (SQCD). We study the self-energies of all particles which appear in this theory, as well as the renormalization of the coupling constant. To this end we compute, perturbatively to one-loop, the relevant two-point and three-point Green's functions using both dimensional and lattice regularizations. Our lattice formulation involves theWilson discretization for the gluino and quark fields; for gluons we employ the Wilson gauge action; for scalar fields (squarks) we use naive discretization. The gauge group that we consider is SU(Nc), while the number of colors, Nc, the number of flavors, Nf, and the gauge parameter, α, are left unspecified. We obtain analytic expressions for the renormalization factors of the coupling constant (Zg) and of the quark (ZΨ), gluon (Zu), gluino (Zλ), squark (ZA±), and ghost (Zc) fields on the lattice. We also compute the critical values of the gluino, quark and squark masses. Finally, we address the mixing which occurs among squark degrees of freedom beyond tree level: we calculate the corresponding mixing matrix which is necessary in order to disentangle the components of the squark field via an additional finite renormalization.

Supersymmetric QCD on the lattice: An exploratory study

NASA Astrophysics Data System (ADS)

Costa, M.; Panagopoulos, H.

2017-08-01

We perform a pilot study of the perturbative renormalization of a supersymmetric gauge theory with matter fields on the lattice. As a specific example, we consider supersymmetric N =1 QCD (SQCD). We study the self-energies of all particles which appear in this theory, as well as the renormalization of the coupling constant. To this end we compute, perturbatively to one-loop, the relevant two-point and three-point Green's functions using both dimensional and lattice regularizations. Our lattice formulation involves the Wilson discretization for the gluino and quark fields; for gluons we employ the Wilson gauge action; for scalar fields (squarks) we use naïve discretization. The gauge group that we consider is S U (Nc), while the number of colors, Nc, the number of flavors, Nf, and the gauge parameter, α , are left unspecified. We obtain analytic expressions for the renormalization factors of the coupling constant (Zg) and of the quark (Zψ), gluon (Zu), gluino (Zλ), squark (ZA ±), and ghost (Zc) fields on the lattice. We also compute the critical values of the gluino, quark and squark masses. Finally, we address the mixing which occurs among squark degrees of freedom beyond tree level: we calculate the corresponding mixing matrix which is necessary in order to disentangle the components of the squark field via an additional finite renormalization.

A Green's function formulation of the k→ ·p→ theory in the presence of spin-orbit interaction and magnetic field: Application to the electronic structure and related properties of w-GaN

NASA Astrophysics Data System (ADS)

Shadangi, Subrat K.; Mishra, Sambit R.; Tripathi, Gouri S.

2018-01-01

We use a Green's function perturbation formalism in the presence of an applied magnetic field and spin-orbit effects in the effective mass representation (EMR). The lack of lattice translational symmetry of the vector potential in the presence of the magnetic field is considered by redefining the Green's function in terms of the Peierls' phase factor. The equation of motion of the Green's function as a function of a magnetic wave vector was solved using perturbation theory, leading to expressions for the effective mass and the g-factor. We study the electronic structure of wurtzite GaN theoretically using the resulting k→ ·π→ method, where k→ is the electronic wave vector and π→ is the relativistic momentum operator by considering the conduction band edge and three valence bands. The k→ ·π→ Hamiltonians for the conduction band edge and the valence bands are diagonalized, considering the conduction band and one valence band at a time. We obtain electron and hole dispersions. Effects of other bands are considered by using perturbation theory. Resulting dispersions agree with the results of other calculations. In order to study the effective mass and the g-factor, we use the eigenvalues and eigenfunctions obtained after the diagonalization. Our results for the effective masses and the g-factors agree fairly well with available theoretical and experimental results, Temperature dependence of both the electronic effective mass and g-factor is studied and trends obtained agree with the existing experimental data.

The infrared behaviour of QCD Green's functions. Confinement, dynamical symmetry breaking, and hadrons as relativistic bound states

NASA Astrophysics Data System (ADS)

Alkofer, Reinhard; von Smekal, Lorenz

2001-11-01

Recent studies of QCD Green's functions and their applications in hadronic physics are reviewed. We discuss the definition of the generating functional in gauge theories, in particular, the rôle of redundant degrees of freedom, possibilities of a complete gauge fixing versus gauge fixing in presence of Gribov copies, BRS invariance and positivity. The apparent contradiction between positivity and colour antiscreening in combination with BRS invariance in QCD is considered. Evidence for the violation of positivity by quarks and transverse gluons in the covariant gauge is collected, and it is argued that this is one manifestation of confinement. We summarise the derivation of the Dyson-Schwinger equations (DSEs) of QED and QCD. For the latter, the implications of BRS invariance on the Green's functions are explored. The possible influence of instantons on DSEs is discussed in a two-dimensional model. In QED in (2+1) and (3+1) dimensions, the solutions for Green's functions provide tests of truncation schemes which can under certain circumstances be extended to the DSEs of QCD. We discuss some limitations of such extensions and assess the validity of assumptions for QCD as motivated from studies in QED. Truncation schemes for DSEs are discussed in axial and related gauges, as well as in the Landau gauge. Furthermore, we review the available results from a systematic non-perturbative expansion scheme established for Landau gauge QCD. Comparisons to related lattice results, where available, are presented. The applications of QCD Green's functions to hadron physics are summarised. Properties of ground state mesons are discussed on the basis of the ladder Bethe-Salpeter equation for quarks and antiquarks. The Goldstone nature of pseudoscalar mesons and a mechanism for diquark confinement beyond the ladder approximation are reviewed. We discuss some properties of ground state baryons based on their description as Bethe-Salpeter/Faddeev bound states of quark-diquark correlations in the quantum field theory of confined quarks and gluons.

Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

NASA Technical Reports Server (NTRS)

Lawson, JOhn W.; Daw, Murray S.; Bauschlicher, Charles W.

2011-01-01

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 are candidate materials for applications in extreme environments because of their high melting point, good mechanical properties and reasonable oxidation resistance. Unlike many ceramics, these materials have high thermal conductivity which can be advantageous, for example, to reduce thermal shock. Recently, we developed Tersoff style interatomic potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current. Results at room temperature and at elevated temperatures will be reported.

An analytical study of double bend achromat lattice.

PubMed

Fakhri, Ali Akbar; Kant, Pradeep; Singh, Gurnam; Ghodke, A D

2015-03-01

In a double bend achromat, Chasman-Green (CG) lattice represents the basic structure for low emittance synchrotron radiation sources. In the basic structure of CG lattice single focussing quadrupole (QF) magnet is used to form an achromat. In this paper, this CG lattice is discussed and an analytical relation is presented, showing the limitation of basic CG lattice to provide the theoretical minimum beam emittance in achromatic condition. To satisfy theoretical minimum beam emittance parameters, achromat having two, three, and four quadrupole structures is presented. In this structure, different arrangements of QF and defocusing quadruple (QD) are used. An analytical approach assuming quadrupoles as thin lenses has been followed for studying these structures. A study of Indus-2 lattice in which QF-QD-QF configuration in the achromat part has been adopted is also presented.

A fast immersed boundary method for external incompressible viscous flows using lattice Green's functions

NASA Astrophysics Data System (ADS)

Liska, Sebastian; Colonius, Tim

2017-02-01

A new parallel, computationally efficient immersed boundary method for solving three-dimensional, viscous, incompressible flows on unbounded domains is presented. Immersed surfaces with prescribed motions are generated using the interpolation and regularization operators obtained from the discrete delta function approach of the original (Peskin's) immersed boundary method. Unlike Peskin's method, boundary forces are regarded as Lagrange multipliers that are used to satisfy the no-slip condition. The incompressible Navier-Stokes equations are discretized on an unbounded staggered Cartesian grid and are solved in a finite number of operations using lattice Green's function techniques. These techniques are used to automatically enforce the natural free-space boundary conditions and to implement a novel block-wise adaptive grid that significantly reduces the run-time cost of solutions by limiting operations to grid cells in the immediate vicinity and near-wake region of the immersed surface. These techniques also enable the construction of practical discrete viscous integrating factors that are used in combination with specialized half-explicit Runge-Kutta schemes to accurately and efficiently solve the differential algebraic equations describing the discrete momentum equation, incompressibility constraint, and no-slip constraint. Linear systems of equations resulting from the time integration scheme are efficiently solved using an approximation-free nested projection technique. The algebraic properties of the discrete operators are used to reduce projection steps to simple discrete elliptic problems, e.g. discrete Poisson problems, that are compatible with recent parallel fast multipole methods for difference equations. Numerical experiments on low-aspect-ratio flat plates and spheres at Reynolds numbers up to 3700 are used to verify the accuracy and physical fidelity of the formulation.

Model of chiral spin liquids with Abelian and non-Abelian topological phases

NASA Astrophysics Data System (ADS)

Chen, Jyong-Hao; Mudry, Christopher; Chamon, Claudio; Tsvelik, A. M.

2017-12-01

We present a two-dimensional lattice model for quantum spin-1/2 for which the low-energy limit is governed by four flavors of strongly interacting Majorana fermions. We study this low-energy effective theory using two alternative approaches. The first consists of a mean-field approximation. The second consists of a random phase approximation (RPA) for the single-particle Green's functions of the Majorana fermions built from their exact forms in a certain one-dimensional limit. The resulting phase diagram consists of two competing chiral phases, one with Abelian and the other with non-Abelian topological order, separated by a continuous phase transition. Remarkably, the Majorana fermions propagate in the two-dimensional bulk, as in the Kitaev model for a spin liquid on the honeycomb lattice. We identify the vison fields, which are mobile (they are static in the Kitaev model) domain walls propagating along only one of the two space directions.

Long wavelength emitting GaInN quantum wells on metamorphic GaInN buffer layers with enlarged in-plane lattice parameter

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

Däubler, J., E-mail: juergen.daeubler@iaf.fraunhofer.de; Passow, T.; Aidam, R.

Metamorphic (i.e., linear composition graded) GaInN buffer layers with an increased in-plane lattice parameter, grown by plasma-assisted molecular beam epitaxy, were used as templates for metal organic vapor phase epitaxy (MOVPE) grown GaInN/GaInN quantum wells (QWs), emitting in the green to red spectral region. A composition pulling effect was observed allowing considerable higher growth temperatures for the QWs for a given In composition. The internal quantum efficiency (IQE) of the QWs was determined by temperature and excitation power density dependent photoluminescence (PL) spectroscopy. An increase in IQE by a factor of two was found for green emitting QWs grown onmore » metamorphic GaInN buffer compared to reference samples grown on standard GaN buffer layers. The ratio of room temperature to low temperature intensity PL of the red emitting QWs were found to be comparable to the PL efficiency of green emitting QWs, both grown on metamorphic GaInN buffers. The excitation density and well width dependence of the IQE indicate a reduction of the quantum confined Stark effect upon growth on GaInN buffer layers with increased in-plane lattice parameter.« less

The Dynamical Mean Field Study of Competition between Ferromagnetism and Disorder in Ferromagnetic Semiconductors

NASA Astrophysics Data System (ADS)

Aryanpour, Karan

2003-03-01

We employ the Dynamical Mean Field Approximation (DMFA) to study the Janko-Zarand model [1] for the combination of large spin-orbit coupling and spatial disorder effects in GaAs doped with Mn. In this model the electronic dispersion and the spin-orbit coupling are simultaneously diagonalized and therefore, the Hamiltonian for the pure system takes a surprisingly simple form. The price for this simplicity is that the quantization axis for the spin must be rotated along the direction of momentum. This chiral basis greatly complicates the form of the hole-impurity interaction at a single site i. In the DMFA, since all the crossing Feynman diagrams for the hole-impurity interaction vanish, the problem simplifies to the local diagrams for the holes scattering off of a single Mn impurity site only. The diagrammatics for the self-energy reduces to the local Green functions and potentials in the non-chiral basis in which they have very simple forms. We first calculate the initial green function G(k) in the chiral basis and then rotate G(k) back into the non chiral basis and coarse grain it over all the k momenta. The hole-impurity interaction is greatly simplified in the non-chiral basis and can be averaged over all the spin configurations and orientations of the Mn atoms on the lattice.The self energy may be extracted from the averaged Green function, and used to recalculate the initial cluster Green function, etc. completing the DMFA self-consistent loop. We intend to calculate the spin and charge transport coefficients, and spectra such as the AC susceptibility and the ARPES which may be directly compared with experiment. [1] Phys. Rev. Lett.89,047201/1-4 (2002)

Hadronic vacuum polarization in QCD and its evaluation in Euclidean spacetime

NASA Astrophysics Data System (ADS)

de Rafael, Eduardo

2017-07-01

We discuss a new technique to evaluate integrals of QCD Green's functions in the Euclidean based on their Mellin-Barnes representation. We present as a first application the evaluation of the lowest order hadronic vacuum polarization (HVP) contribution to the anomalous magnetic moment of the muon 1/2 (gμ-2 )HVP≡aμHVP . It is shown that with a precise determination of the slope and curvature of the HVP function at the origin from lattice QCD (LQCD), one can already obtain a result for aμHVP which may serve as a test of the determinations based on experimental measurements of the e+e- annihilation cross section into hadrons.

Doubly magic nuclei from lattice QCD forces at MPS=469 MeV /c2

NASA Astrophysics Data System (ADS)

McIlroy, C.; Barbieri, C.; Inoue, T.; Doi, T.; Hatsuda, T.

2018-02-01

We perform ab initio self-consistent Green's function calculations of the closed shell nuclei 4He, 16O, and 40Ca, based on two-nucleon potentials derived from lattice QCD simulations, in the flavor SU(3) limit and at the pseudoscalar meson mass of 469 MeV/c2. The nucleon-nucleon interaction is obtained using the hadrons-to-atomic-nuclei-from-lattice (HAL) QCD method, and its short-distance repulsion is treated by means of ladder resummations outside the model space. Our results show that this approach diagonalizes ultraviolet degrees of freedom correctly. Therefore, ground-state energies can be obtained from infrared extrapolations even for the relatively hard potentials of HAL QCD. Comparing to previous Brueckner Hartree-Fock calculations, the total binding energies are sensibly improved by the full account of many-body correlations. The results suggest an interesting possible behavior in which nuclei are unbound at very large pion masses and islands of stability appear at first around the traditional doubly magic numbers when the pion mass is lowered toward its physical value. The calculated one-nucleon spectral distributions are qualitatively close to those of real nuclei even for the pseudoscalar meson mass considered here.

Response of the Higgs amplitude mode of superfluid Bose gases in a three-dimensional optical lattice

NASA Astrophysics Data System (ADS)

Nagao, Kazuma; Takahashi, Yoshiro; Danshita, Ippei

2018-04-01

We study the Higgs mode of superfluid Bose gases in a three-dimensional optical lattice, which emerges near the quantum phase transition to the Mott insulator at commensurate fillings. Specifically, we consider responses of the Higgs mode to temporal modulations of the onsite interaction and the hopping energy. In order to calculate the response functions including the effects of quantum and thermal fluctuations, we map the Bose-Hubbard model onto an effective pseudospin-1 model and use a perturbative expansion based on the imaginary-time Green's function theory. We also include the effects of an inhomogeneous trapping potential by means of a local density approximation. We find that the response function for the hopping modulation is equal to that for the interaction modulation within our approximation. At the unit filling rate and in the absence of a trapping potential, we show that the Higgs mode can exist as a sharp resonance peak in the dynamical susceptibilities at typical temperatures. However, the resonance peak is significantly broadened due to the trapping potential when the modulations are applied globally to the entire system. We suggest that the Higgs mode can be detected as a sharp resonance peak by partial modulations around the trap center.

Chromaticity calculations and code comparisons for x-ray lithography source XLS and SXLS rings

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

Parsa, Z.

1988-06-16

This note presents the chromaticity calculations and code comparison results for the (x-ray lithography source) XLS (Chasman Green, XUV Cosy lattice) and (2 magnet 4T) SXLS lattices, with the standard beam optic codes, including programs SYNCH88.5, MAD6, PATRICIA88.4, PATPET88.2, DIMAD, BETA, and MARYLIE. This analysis is a part of our ongoing accelerator physics code studies. 4 figs., 10 tabs.

Efficient Second Harmonic Generation in 3D Nonlinear Optical-Lattice-Like Cladding Waveguide Splitters by Femtosecond Laser Inscription

PubMed Central

Nie, Weijie; Jia, Yuechen; Vázquez de Aldana, Javier R.; Chen, Feng

2016-01-01

Integrated photonic devices with beam splitting function are intriguing for a broad range of photonic applications. Through optical-lattice-like cladding waveguide structures fabricated by direct femtosecond laser writing, the light propagation can be engineered via the track-confined refractive index profiles, achieving tailored output beam distributions. In this work, we report on the fabrication of 3D laser-written optical-lattice-like structures in a nonlinear KTP crystal to implement 1 × 4 beam splitting. Second harmonic generation (SHG) of green light through these nonlinear waveguide beam splitter structures provides the capability for the compact visible laser emitting devices. With Type II phase matching of the fundamental wavelength (@ 1064 nm) to second harmonic waves (@ 532 nm), the frequency doubling has been achieved through this three-dimensional beam splitter. Under 1064-nm continuous-wave fundamental-wavelength pump beam, guided-wave SHG at 532 nm are measured with the maximum power of 0.65 mW and 0.48 mW for waveguide splitters (0.67 mW and 0.51 mW for corresponding straight channel waveguides), corresponding to a SH conversion efficiency of approximately ~14.3%/W and 13.9%/W (11.2%/W, 11.3%/W for corresponding straight channel waveguides), respectively. This work paves a way to fabricate compact integrated nonlinear photonic devices in a single chip with beam dividing functions. PMID:26924255

Efficient Second Harmonic Generation in 3D Nonlinear Optical-Lattice-Like Cladding Waveguide Splitters by Femtosecond Laser Inscription.

PubMed

Nie, Weijie; Jia, Yuechen; Vázquez de Aldana, Javier R; Chen, Feng

2016-02-29

Integrated photonic devices with beam splitting function are intriguing for a broad range of photonic applications. Through optical-lattice-like cladding waveguide structures fabricated by direct femtosecond laser writing, the light propagation can be engineered via the track-confined refractive index profiles, achieving tailored output beam distributions. In this work, we report on the fabrication of 3D laser-written optical-lattice-like structures in a nonlinear KTP crystal to implement 1 × 4 beam splitting. Second harmonic generation (SHG) of green light through these nonlinear waveguide beam splitter structures provides the capability for the compact visible laser emitting devices. With Type II phase matching of the fundamental wavelength (@ 1064 nm) to second harmonic waves (@ 532 nm), the frequency doubling has been achieved through this three-dimensional beam splitter. Under 1064-nm continuous-wave fundamental-wavelength pump beam, guided-wave SHG at 532 nm are measured with the maximum power of 0.65 mW and 0.48 mW for waveguide splitters (0.67 mW and 0.51 mW for corresponding straight channel waveguides), corresponding to a SH conversion efficiency of approximately ~14.3%/W and 13.9%/W (11.2%/W, 11.3%/W for corresponding straight channel waveguides), respectively. This work paves a way to fabricate compact integrated nonlinear photonic devices in a single chip with beam dividing functions.

Model of chiral spin liquids with Abelian and non-Abelian topological phases

DOE PAGES

Chen, Jyong-Hao; Mudry, Christopher; Chamon, Claudio; ...

2017-12-15

In this article, we present a two-dimensional lattice model for quantum spin-1/2 for which the low-energy limit is governed by four flavors of strongly interacting Majorana fermions. We study this low-energy effective theory using two alternative approaches. The first consists of a mean-field approximation. The second consists of a random phase approximation (RPA) for the single-particle Green's functions of the Majorana fermions built from their exact forms in a certain one-dimensional limit. The resulting phase diagram consists of two competing chiral phases, one with Abelian and the other with non-Abelian topological order, separated by a continuous phase transition. Remarkably, themore » Majorana fermions propagate in the two-dimensional bulk, as in the Kitaev model for a spin liquid on the honeycomb lattice. We identify the vison fields, which are mobile (they are static in the Kitaev model) domain walls propagating along only one of the two space directions.« less

Model of chiral spin liquids with Abelian and non-Abelian topological phases

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

Chen, Jyong-Hao; Mudry, Christopher; Chamon, Claudio

In this article, we present a two-dimensional lattice model for quantum spin-1/2 for which the low-energy limit is governed by four flavors of strongly interacting Majorana fermions. We study this low-energy effective theory using two alternative approaches. The first consists of a mean-field approximation. The second consists of a random phase approximation (RPA) for the single-particle Green's functions of the Majorana fermions built from their exact forms in a certain one-dimensional limit. The resulting phase diagram consists of two competing chiral phases, one with Abelian and the other with non-Abelian topological order, separated by a continuous phase transition. Remarkably, themore » Majorana fermions propagate in the two-dimensional bulk, as in the Kitaev model for a spin liquid on the honeycomb lattice. We identify the vison fields, which are mobile (they are static in the Kitaev model) domain walls propagating along only one of the two space directions.« less

BiFeO3 Thin Films: A Playground for Exploring Electric-Field Control of Multifunctionalities

NASA Astrophysics Data System (ADS)

Yang, Jan-Chi; He, Qing; Yu, Pu; Chu, Ying-Hao

2015-07-01

A promising approach to the next generation of low-power, functional, and green nanoelectronics relies on advances in the electric-field control of lattice, charge, orbital, and spin degrees of freedom in novel materials. The possibility of electric-field control of these multiple materials functionalities offers interesting options across a range of modern technologies, including information communication, computing processes, data storage, active components, and functional electronics. This article reviews electric-field control and modulation of various degrees of freedom through the medium of multiferroic BiFeO3. Coexisting order parameters and inherent couplings in this materials system form a potent playground, enabling direct and indirect manipulation to obtain intriguing properties and functionalities with an electric stimulus. An in-depth understanding of those electrically controlled phenomena and breakthroughs is highlighted, paving a new route toward multifunctional nanoelectronics. This article concludes with a brief discussion on foreseeable challenges as well as future directions.

Localization of phonons in mass-disordered alloys: A typical medium dynamical cluster approach

DOE PAGES

Jarrell, Mark; Moreno, Juana; Raja Mondal, Wasim; ...

2017-07-20

The effect of disorder on lattice vibrational modes has been a topic of interest for several decades. In this article, we employ a Green's function based approach, namely, the dynamical cluster approximation (DCA), to investigate phonons in mass-disordered systems. Detailed benchmarks with previous exact calculations are used to validate the method in a wide parameter space. An extension of the method, namely, the typical medium DCA (TMDCA), is used to study Anderson localization of phonons in three dimensions. We show that, for binary isotopic disorder, lighter impurities induce localized modes beyond the bandwidth of the host system, while heavier impuritiesmore » lead to a partial localization of the low-frequency acoustic modes. For a uniform (box) distribution of masses, the physical spectrum is shown to develop long tails comprising mostly localized modes. The mobility edge separating extended and localized modes, obtained through the TMDCA, agrees well with results from the transfer matrix method. A reentrance behavior of the mobility edge with increasing disorder is found that is similar to, but somewhat more pronounced than, the behavior in disordered electronic systems. Our work establishes a computational approach, which recovers the thermodynamic limit, is versatile and computationally inexpensive, to investigate lattice vibrations in disordered lattice systems.« less

Localization of phonons in mass-disordered alloys: A typical medium dynamical cluster approach

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

Jarrell, Mark; Moreno, Juana; Raja Mondal, Wasim

The effect of disorder on lattice vibrational modes has been a topic of interest for several decades. In this article, we employ a Green's function based approach, namely, the dynamical cluster approximation (DCA), to investigate phonons in mass-disordered systems. Detailed benchmarks with previous exact calculations are used to validate the method in a wide parameter space. An extension of the method, namely, the typical medium DCA (TMDCA), is used to study Anderson localization of phonons in three dimensions. We show that, for binary isotopic disorder, lighter impurities induce localized modes beyond the bandwidth of the host system, while heavier impuritiesmore » lead to a partial localization of the low-frequency acoustic modes. For a uniform (box) distribution of masses, the physical spectrum is shown to develop long tails comprising mostly localized modes. The mobility edge separating extended and localized modes, obtained through the TMDCA, agrees well with results from the transfer matrix method. A reentrance behavior of the mobility edge with increasing disorder is found that is similar to, but somewhat more pronounced than, the behavior in disordered electronic systems. Our work establishes a computational approach, which recovers the thermodynamic limit, is versatile and computationally inexpensive, to investigate lattice vibrations in disordered lattice systems.« less

One pot light assisted green synthesis, storage and antimicrobial activity of dextran stabilized silver nanoparticles.

PubMed

Hussain, Muhammad Ajaz; Shah, Abdullah; Jantan, Ibrahim; Tahir, Muhammad Nawaz; Shah, Muhammad Raza; Ahmed, Riaz; Bukhari, Syed Nasir Abbas

2014-12-03

Green synthesis of nanomaterials finds the edge over chemical methods due to its environmental compatibility. Herein, we report green synthesis of silver nanoparticles (Ag NPs) mediated with dextran. Dextran was used as a stabilizer and capping agent to synthesize Ag NPs using silver nitrate (AgNO3) under diffused sunlight conditions. UV-vis spectra of as synthesized Ag nanoparticles showed characteristic surface plasmon band in the range from ~405-452 nm. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) studies showed spherical Ag NPs in the size regime of ~50-70 nm. Face centered cubic lattice of Ag NPs was confirmed by powder X-ray diffraction (PXRD). FT-IR spectroscopy confirmed that dextran not only acts as reducing agent but also functionalizes the surfaces of Ag NPs to make very stable dispersions. Moreover, on drying, the solution of dextran stabilized Ag NPs resulted in the formation of thin films which were found stable over months with no change in the plasmon band of pristine Ag NPs. The antimicrobial assay of the as synthesized Ag NPs showed remarkable activity. Being significantly active against microbes, the Ag NPs can be explored for antimicrobial medical devices.

Green synthesis of Silver and Gold Nanoparticles for Enhanced catalytic and bactericidal activity

NASA Astrophysics Data System (ADS)

Naraginti, S.; Tiwari, N.; Sivakumar, A.

2017-11-01

A rapid one step green synthetic method using kiwi fruit extract was employed for preparation of silver and gold nanoparticles. The synthesized nanoparticles were successfully used as green catalysts for the reduction of 4-nitrophenol (4-NP) and methylene blue (MB). They also exhibited excellent antimicrobial activity against clinically isolated Pseudomonas aeruginosa (P.aeruginosa) and Staphylococcus aureus (S.aureus). It was noticed that with increase in concentration of the aqueous silver and gold solutions, particle size of the Ag and Au NPS showed increase as evidenced from UV-Visible spectroscopy and TEM micrograph. The method employed for the synthesis required only a few minutes for more than 90% formation of nanoparticles when the temperature was raised to 80°C. It was also noticed that the catalytic activity of nanoparticles depends upon the size of the particles. These nanoparticles were observed to be crystalline from the clear lattice fringes in the transmission electron microscopic (TEM) images, bright circular spots in the selected area electron diffraction (SAED) pattern and peaks in the X-ray diffraction (XRD) pattern. The Fourier-transform infrared (FTIR) spectrum indicated the presence of different functional groups in the biomolecule capping the nanoparticles.

FAST TRACK COMMUNICATION: Variation of equation of state parameters in the Mg2(Si1 - xSnx) alloys

NASA Astrophysics Data System (ADS)

Pulikkotil, J. J.; Alshareef, H. N.; Schwingenschlögl, U.

2010-09-01

Thermoelectric performance peaks up for intermediate Mg2(Si1 - xSnx) alloys, but not for isomorphic and isoelectronic Mg2(Si1 - xGex) alloys. A comparative study of the equation of state parameters is performed using density functional theory, Green's function technique, and the coherent potential approximation. Anomalous variation of the bulk modulus is found in Mg2(Si1 - xSnx) but not in the Mg2(Si1 - xGex) analogs. Assuming a Debye model, linear variations of the unit cell volume and pressure derivative of the bulk modulus suggest that lattice effects are important for the thermoelectric response. From the electronic structure perspective, Mg2(Si1 - xSnx) is distinguished by a strong renormalization of the anion-anion hybridization.

Quantum criticality of a spin-1 XY model with easy-plane single-ion anisotropy via a two-time Green function approach avoiding the Anderson-Callen decoupling

NASA Astrophysics Data System (ADS)

Mercaldo, M. T.; Rabuffo, I.; De Cesare, L.; Caramico D'Auria, A.

2016-04-01

In this work we study the quantum phase transition, the phase diagram and the quantum criticality induced by the easy-plane single-ion anisotropy in a d-dimensional quantum spin-1 XY model in absence of an external longitudinal magnetic field. We employ the two-time Green function method by avoiding the Anderson-Callen decoupling of spin operators at the same sites which is of doubtful accuracy. Following the original Devlin procedure we treat exactly the higher order single-site anisotropy Green functions and use Tyablikov-like decouplings for the exchange higher order ones. The related self-consistent equations appear suitable for an analysis of the thermodynamic properties at and around second order phase transition points. Remarkably, the equivalence between the microscopic spin model and the continuous O(2) -vector model with transverse-Ising model (TIM)-like dynamics, characterized by a dynamic critical exponent z=1, emerges at low temperatures close to the quantum critical point with the single-ion anisotropy parameter D as the non-thermal control parameter. The zero-temperature critic anisotropy parameter Dc is obtained for dimensionalities d > 1 as a function of the microscopic exchange coupling parameter and the related numerical data for different lattices are found to be in reasonable agreement with those obtained by means of alternative analytical and numerical methods. For d > 2, and in particular for d=3, we determine the finite-temperature critical line ending in the quantum critical point and the related TIM-like shift exponent, consistently with recent renormalization group predictions. The main crossover lines between different asymptotic regimes around the quantum critical point are also estimated providing a global phase diagram and a quantum criticality very similar to the conventional ones.

Study on Light Extraction from GaN-based Green Light-Emitting Diodes Using Anodic Aluminum Oxide Pattern and Nanoimprint Lithography

PubMed Central

Jiang, Shengxiang; Feng, Yulong; Chen, Zhizhong; Zhang, Lisheng; Jiang, Xianzhe; Jiao, Qianqian; Li, Junze; Chen, Yifan; Li, Dongsan; Liu, Lijian; Yu, Tongjun; Shen, Bo; Zhang, Guoyi

2016-01-01

An anodic aluminum oxide (AAO) patterned sapphire substrate, with the lattice constant of 520 ± 40 nm, pore dimension of 375 ± 50 nm, and height of 450 ± 25 nm was firstly used as a nanoimprint lithography (NIL) stamp and imprinted onto the surface of the green light-emitting diode (LED). A significant light extraction efficiency (LEE) was improved by 116% in comparison to that of the planar LED. A uniform broad protrusion in the central area and some sharp lobes were also obtained in the angular resolution photoluminescence (ARPL) for the AAO patterned LED. The mechanism of the enhancement was correlated to the fluctuations of the lattice constant and domain orientation of the AAO-pattern, which enabled the extraction of more guided modes from the LED device. PMID:26902178

Worm Algorithm simulations of the hole dynamics in the t-J model

NASA Astrophysics Data System (ADS)

Prokof'ev, Nikolai; Ruebenacker, Oliver

2001-03-01

In the limit of small J << t, relevant for HTSC materials and Mott-Hubbard systems, computer simulations have to be performed for large systems and at low temperatures. Despite convincing evidence against spin-charge separation obtained by various methods for J > 0.4t there is an ongoing argument that at smaller J spin-charge separation is still possible. Worm algorithm Monte Carlo simulations of the hole Green function for 0.1 < J/t < 0.4 were performed on lattices with up to 32x32 sites, and at temperature J/T = 40 (for the largest size). Spectral analysis reveals a single, delta-function sharp quasiparticle peak at the lowest edge of the spectrum and two distinct peaks above it at all studied J. We rule out the possibility of spin-charge separation in this parameter range, and present, apparently, the hole spectral function in the thermodynamic limit.

Thermal green protein, an extremely stable, nonaggregating fluorescent protein created by structure-guided surface engineering

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

Close, Devin W.; Paul, Craig Don; Langan, Patricia S.

In this paper, we describe the engineering and X-ray crystal structure of Thermal Green Protein (TGP), an extremely stable, highly soluble, non-aggregating green fluorescent protein. TGP is a soluble variant of the fluorescent protein eCGP123, which despite being highly stable, has proven to be aggregation-prone. The X-ray crystal structure of eCGP123, also determined within the context of this paper, was used to carry out rational surface engineering to improve its solubility, leading to TGP. The approach involved simultaneously eliminating crystal lattice contacts while increasing the overall negative charge of the protein. Despite intentional disruption of lattice contacts and introduction ofmore » high entropy glutamate side chains, TGP crystallized readily in a number of different conditions and the X-ray crystal structure of TGP was determined to 1.9 Å resolution. The structural reasons for the enhanced stability of TGP and eCGP123 are discussed. We demonstrate the utility of using TGP as a fusion partner in various assays and significantly, in amyloid assays in which the standard fluorescent protein, EGFP, is undesirable because of aberrant oligomerization.« less

Thermal green protein, an extremely stable, nonaggregating fluorescent protein created by structure-guided surface engineering

DOE PAGES

Close, Devin W.; Paul, Craig Don; Langan, Patricia S.; ...

2015-05-08

In this paper, we describe the engineering and X-ray crystal structure of Thermal Green Protein (TGP), an extremely stable, highly soluble, non-aggregating green fluorescent protein. TGP is a soluble variant of the fluorescent protein eCGP123, which despite being highly stable, has proven to be aggregation-prone. The X-ray crystal structure of eCGP123, also determined within the context of this paper, was used to carry out rational surface engineering to improve its solubility, leading to TGP. The approach involved simultaneously eliminating crystal lattice contacts while increasing the overall negative charge of the protein. Despite intentional disruption of lattice contacts and introduction ofmore » high entropy glutamate side chains, TGP crystallized readily in a number of different conditions and the X-ray crystal structure of TGP was determined to 1.9 Å resolution. The structural reasons for the enhanced stability of TGP and eCGP123 are discussed. We demonstrate the utility of using TGP as a fusion partner in various assays and significantly, in amyloid assays in which the standard fluorescent protein, EGFP, is undesirable because of aberrant oligomerization.« less

Numerical time-domain electromagnetics based on finite-difference and convolution

NASA Astrophysics Data System (ADS)

Lin, Yuanqu

Time-domain methods posses a number of advantages over their frequency-domain counterparts for the solution of wideband, nonlinear, and time varying electromagnetic scattering and radiation phenomenon. Time domain integral equation (TDIE)-based methods, which incorporate the beneficial properties of integral equation method, are thus well suited for solving broadband scattering problems for homogeneous scatterers. Widespread adoption of TDIE solvers has been retarded relative to other techniques by their inefficiency, inaccuracy and instability. Moreover, two-dimensional (2D) problems are especially problematic, because 2D Green's functions have infinite temporal support, exacerbating these difficulties. This thesis proposes a finite difference delay modeling (FDDM) scheme for the solution of the integral equations of 2D transient electromagnetic scattering problems. The method discretizes the integral equations temporally using first- and second-order finite differences to map Laplace-domain equations into the Z domain before transforming to the discrete time domain. The resulting procedure is unconditionally stable because of the nature of the Laplace- to Z-domain mapping. The first FDDM method developed in this thesis uses second-order Lagrange basis functions with Galerkin's method for spatial discretization. The second application of the FDDM method discretizes the space using a locally-corrected Nystrom method, which accelerates the precomputation phase and achieves high order accuracy. The Fast Fourier Transform (FFT) is applied to accelerate the marching-on-time process in both methods. While FDDM methods demonstrate impressive accuracy and stability in solving wideband scattering problems for homogeneous scatterers, they still have limitations in analyzing interactions between several inhomogenous scatterers. Therefore, this thesis devises a multi-region finite-difference time-domain (MR-FDTD) scheme based on domain-optimal Green's functions for solving sparsely-populated problems. The scheme uses a discrete Green's function (DGF) on the FDTD lattice to truncate the local subregions, and thus reduces reflection error on the local boundary. A continuous Green's function (CGF) is implemented to pass the influence of external fields into each FDTD region which mitigates the numerical dispersion and anisotropy of standard FDTD. Numerical results will illustrate the accuracy and stability of the proposed techniques.

Power-law tails and non-Markovian dynamics in open quantum systems: An exact solution from Keldysh field theory

NASA Astrophysics Data System (ADS)

Chakraborty, Ahana; Sensarma, Rajdeep

2018-03-01

The Born-Markov approximation is widely used to study the dynamics of open quantum systems coupled to external baths. Using Keldysh formalism, we show that the dynamics of a system of bosons (fermions) linearly coupled to a noninteracting bosonic (fermionic) bath falls outside this paradigm if the bath spectral function has nonanalyticities as a function of frequency. In this case, we show that the dissipative and noise kernels governing the dynamics have distinct power-law tails. The Green's functions show a short-time "quasi"-Markovian exponential decay before crossing over to a power-law tail governed by the nonanalyticity of the spectral function. We study a system of bosons (fermions) hopping on a one-dimensional lattice, where each site is coupled linearly to an independent bath of noninteracting bosons (fermions). We obtain exact expressions for the Green's functions of this system, which show power-law decay ˜|t - t'|-3 /2 . We use these to calculate the density and current profile, as well as unequal-time current-current correlators. While the density and current profiles show interesting quantitative deviations from Markovian results, the current-current correlators show qualitatively distinct long-time power-law tails |t - t'|-3 characteristic of non-Markovian dynamics. We show that the power-law decays survive in the presence of interparticle interaction in the system, but the crossover time scale is shifted to larger values with increasing interaction strength.

Self-Avoiding Walks on the Random Lattice and the Random Hopping Model on a Cayley Tree

NASA Astrophysics Data System (ADS)

Kim, Yup

Using a field theoretic method based on the replica trick, it is proved that the three-parameter renormalization group for an n-vector model with quenched randomness reduces to a two-parameter one in the limit n (--->) 0 which corresponds to self-avoiding walks (SAWs). This is also shown by the explicit calculation of the renormalization group recursion relations to second order in (epsilon). From this reduction we find that SAWs on the random lattice are in the same universality class as SAWs on the regular lattice. By analogy with the case of the n-vector model with cubic anisotropy in the limit n (--->) 1, the fixed-point structure of the n-vector model with randomness is analyzed in the SAW limit, so that a physical interpretation of the unphysical fixed point is given. Corrections of the values of critical exponents of the unphysical fixed point published previously is also given. Next we formulate an integral equation and recursion relations for the configurationally averaged one particle Green's function of the random hopping model on a Cayley tree of coordination number ((sigma) + 1). This formalism is tested by applying it successfully to the nonrandom model. Using this scheme for 1 << (sigma) < (INFIN) we calculate the density of states of this model with a Gaussian distribution of hopping matrix elements in the range of energy E('2) > E(,c)('2), where E(,c) is a critical energy described below. The singularity in the Green's function which occurs at energy E(,1)('(0)) for (sigma) = (INFIN) is shifted to complex energy E(,1) (on the unphysical sheet of energy E) for small (sigma)('-1). This calculation shows that the density of states is smooth function of energy E around the critical energy E(,c) = Re E(,1) in accord with Wegner's theorem. In this formulation the density of states has no sharp phase transition on the real axis of E because E(,1) has developed an imaginary part. Using the Lifschitz argument, we calculate the density of states near the band edge for the model when the hopping matrix elements are governed by a bounded probability distribution. It is also shown within the dynamical system language that the density of states of the model with a bounded distribution never vanishes inside the band and we suggest a theoretical mechanism for the formation of energy bands.

Fast immersed interface Poisson solver for 3D unbounded problems around arbitrary geometries

NASA Astrophysics Data System (ADS)

Gillis, T.; Winckelmans, G.; Chatelain, P.

2018-02-01

We present a fast and efficient Fourier-based solver for the Poisson problem around an arbitrary geometry in an unbounded 3D domain. This solver merges two rewarding approaches, the lattice Green's function method and the immersed interface method, using the Sherman-Morrison-Woodbury decomposition formula. The method is intended to be second order up to the boundary. This is verified on two potential flow benchmarks. We also further analyse the iterative process and the convergence behavior of the proposed algorithm. The method is applicable to a wide range of problems involving a Poisson equation around inner bodies, which goes well beyond the present validation on potential flows.

Vibron Solitons and Soliton-Induced Infrared Spectra of Crystalline Acetanilide

NASA Astrophysics Data System (ADS)

Takeno, S.

1986-01-01

Red-shifted infrared spectra at low temperatures of amide I (C=O stretching) vibrations of crystalline acetanilide measured by Careri et al. are shown to be due to vibron solitons, which are nonlinearity-induced localized modes of vibrons arising from their nonlinear interactions with optic-type phonons. A nonlinear eigenvalue equation giving the eigenfrequency of stationary solitons is solved approximately by introducing lattice Green's functions, and the obtained result is in good agreement with the experimental result. Inclusion of interactions with acoustic phonons yields the Debye-Waller factor in the zero-phonon line spectrum of vibron solitons, in a manner analogous to the case of impurity-induced localized harmonic phonon modes in alkali halides.

Fractional quantum Hall effect in the interacting Hofstadter model via tensor networks

NASA Astrophysics Data System (ADS)

Gerster, M.; Rizzi, M.; Silvi, P.; Dalmonte, M.; Montangero, S.

2017-11-01

We show via tensor network methods that the Harper-Hofstadter Hamiltonian for hard-core bosons on a square geometry supports a topological phase realizing the ν =1/2 fractional quantum Hall (FQH) effect on the lattice. We address the robustness of the ground-state degeneracy and of the energy gap, measure the many-body Chern number, and characterize the system using Green functions, showing that they decay algebraically at the edges of open geometries, indicating the presence of gapless edge modes. Moreover, we estimate the topological entanglement entropy by taking a combination of lattice bipartitions that reproduces the topological structure of the original proposals by Kitaev and Preskill [Phys. Rev. Lett. 96, 110404 (2006), 10.1103/PhysRevLett.96.110404] and Levin and Wen [Phys. Rev. Lett. 96, 110405 (2006), 10.1103/PhysRevLett.96.110405]. The numerical results show that the topological contribution is compatible with the expected value γ =1/2 . Our results provide extensive evidence that FQH states are within reach of state-of-the-art cold-atom experiments.

Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

NASA Technical Reports Server (NTRS)

Lawson, John W.; Daw, Murray S.; Bauschlicher, Charles W.

2012-01-01

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

NASA Technical Reports Server (NTRS)

Lawson, John W.; Daw, Murray S.; Bauschlicher, Charles W.

2012-01-01

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Renormalization of quark bilinear operators in a momentum-subtraction scheme with a nonexceptional subtraction point

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

Sturm, C.; Soni, A.; Aoki, Y.

2009-07-01

We extend the Rome-Southampton regularization independent momentum-subtraction renormalization scheme (RI/MOM) for bilinear operators to one with a nonexceptional, symmetric subtraction point. Two-point Green's functions with the insertion of quark bilinear operators are computed with scalar, pseudoscalar, vector, axial-vector and tensor operators at one-loop order in perturbative QCD. We call this new scheme RI/SMOM, where the S stands for 'symmetric'. Conversion factors are derived, which connect the RI/SMOM scheme and the MS scheme and can be used to convert results obtained in lattice calculations into the MS scheme. Such a symmetric subtraction point involves nonexceptional momenta implying a lattice calculation withmore » substantially suppressed contamination from infrared effects. Further, we find that the size of the one-loop corrections for these infrared improved kinematics is substantially decreased in the case of the pseudoscalar and scalar operator, suggesting a much better behaved perturbative series. Therefore it should allow us to reduce the error in the determination of the quark mass appreciably.« less

Pectin Metabolism and Assembly in the Cell Wall of the Charophyte Green Alga Penium margaritaceum1[W][OPEN

PubMed Central

Domozych, David S.; Sørensen, Iben; Popper, Zoë A.; Ochs, Julie; Andreas, Amanda; Fangel, Jonatan U.; Pielach, Anna; Sacks, Carly; Brechka, Hannah; Ruisi-Besares, Pia; Willats, William G.T.; Rose, Jocelyn K.C.

2014-01-01

The pectin polymer homogalacturonan (HG) is a major component of land plant cell walls and is especially abundant in the middle lamella. Current models suggest that HG is deposited into the wall as a highly methylesterified polymer, demethylesterified by pectin methylesterase enzymes and cross-linked by calcium ions to form a gel. However, this idea is based largely on indirect evidence and in vitro studies. We took advantage of the wall architecture of the unicellular alga Penium margaritaceum, which forms an elaborate calcium cross-linked HG-rich lattice on its cell surface, to test this model and other aspects of pectin dynamics. Studies of live cells and microscopic imaging of wall domains confirmed that the degree of methylesterification and sufficient levels of calcium are critical for lattice formation in vivo. Pectinase treatments of live cells and immunological studies suggested the presence of another class of pectin polymer, rhamnogalacturonan I, and indicated its colocalization and structural association with HG. Carbohydrate microarray analysis of the walls of P. margaritaceum, Physcomitrella patens, and Arabidopsis (Arabidopsis thaliana) further suggested the conservation of pectin organization and interpolymer associations in the walls of green plants. The individual constituent HG polymers also have a similar size and branched structure to those of embryophytes. The HG-rich lattice of P. margaritaceum, a member of the charophyte green algae, the immediate ancestors of land plants, was shown to be important for cell adhesion. Therefore, the calcium-HG gel at the cell surface may represent an early evolutionary innovation that paved the way for an adhesive middle lamella in multicellular land plants. PMID:24652345

A plane wave model for direct simulation of reflection and transmission by discretely inhomogeneous plane parallel media

NASA Astrophysics Data System (ADS)

Mackowski, Daniel; Ramezanpour, Bahareh

2018-07-01

A formulation is developed for numerically solving the frequency domain Maxwell's equations in plane parallel layers of inhomogeneous media. As was done in a recent work [1], the plane parallel layer is modeled as an infinite square lattice of W × W × H unit cells, with W being a sample width of the layer and H the layer thickness. As opposed to the 3D volume integral/discrete dipole formulation, the derivation begins with a Fourier expansion of the electric field amplitude in the lateral plane, and leads to a coupled system of 1D ordinary differential equations in the depth direction of the layer. A 1D dyadic Green's function is derived for this system and used to construct a set of coupled 1D integral equations for the field expansion coefficients. The resulting mathematical formulation is considerably simpler and more compact than that derived, for the same system, using the discrete dipole approximation applied to the periodic plane lattice. Furthermore, the fundamental property variable appearing in the formulation is the Fourier transformed complex permittivity distribution in the unit cell, and the method obviates any need to define or calculate a dipole polarizability. Although designed primarily for random media calculations, the method is also capable of predicting the single scattering properties of individual particles; comparisons are presented to demonstrate that the method can accurately reproduce, at scattering angles not too close to 90°, the polarimetric scattering properties of single and multiple spheres. The derivation of the dyadic Green's function allows for an analytical preconditioning of the equations, and it is shown that this can result in significantly accelerated solution times when applied to densely-packed systems of particles. Calculation results demonstrate that the method, when applied to inhomogeneous media, can predict coherent backscattering and polarization opposition effects.

Octoxy capped Si nanoparticles synthesized by homogeneous reduction of SiCl4 with crown ether alkalide.

PubMed

Sletnes, M; Maria, J; Grande, T; Lindgren, M; Einarsrud, M-A

2014-02-07

Blue-green luminescent octoxy capped Si nanoparticles were synthesized via homogeneous reduction of SiCl4 with the crown ether alkalide K(+)(15-crown-5)2K(-) in tetrahydrofuran. The Si nanoparticles were characterized with respect to size, crystal structure, morphology, surface termination, optical properties and stability. Si diamond structure nanoparticles with narrow size distributions, and average diameters ranging from 3 to 7 nm were obtained. A finite-size effect on the lattice dimensions was observed, in the form of an expansion of the [220] lattice planes of smaller Si nanoparticles. The concentration of SiCl4 was found to be the most important parameter governing the particle size and size distribution. The octoxy capped particles were stable under an ambient atmosphere for at least one month, but exposure to water made them prone to oxidation. An average radiative recombination lifetime of 8.8 ns was measured for the blue-green luminescence. The luminescence appears to originate from surface defects, rather than from quantum confinement.

Discovery of a diamond-based photonic crystal structure in beetle scales.

PubMed

Galusha, Jeremy W; Richey, Lauren R; Gardner, John S; Cha, Jennifer N; Bartl, Michael H

2008-05-01

We investigated the photonic crystal structure inside iridescent scales of the weevil Lamprocyphus augustus. By combining a high-resolution structure analysis technique based on sequential focused ion beam milling and scanning electron microscopy imaging with theoretical modeling and photonic band-structure calculations, we discovered a natural three-dimensional photonic structure with a diamond-based crystal lattice operating at visible wavelengths. Moreover, we found that within individual scales, the diamond-based structure is assembled in the form of differently oriented single-crystalline micrometer-sized pixels with only selected lattice planes facing the scales' top surface. A comparison of results obtained from optical microreflectance measurements with photonic band-structure calculations reveals that it is this sophisticated microassembly of the diamond-based crystal lattice that lends Lamprocyphus augustus its macroscopically near angle-independent green coloration.

Yb3+/Ho3+ Co-Doped Apatite Upconversion Nanoparticles to Distinguish Implanted Material from Bone Tissue.

PubMed

Li, Xiyu; Chen, Haifeng

2016-10-07

The exploration of bone reconstruction with time requires the combination of a biological method and a chemical technique. Lanthanide Yb 3+ and Ho 3+ co-doped fluorapatite (FA:Yb 3+ /Ho 3+ ) and hydroxyapatite (HA:Yb 3+ /Ho 3+ ) particles with varying dopant concentrations were prepared by hydrothermal synthesis and thermal activation. Controllable green and red upconversion emissions were generated under 980 nm near-infrared excitation; the FA:Yb 3+ /Ho 3+ particles resulted in superior green luminescence, while HA:Yb 3+ /Ho 3+ dominated in red emission. The difference in the green and red emission behavior was dependent on the lattice structure and composition. Two possible lattice models were proposed for Yb 3+ /Ho 3+ co-doped HA and FA along the hydroxyl channel and fluorine channel of the apatite crystal structure. We first reported the use of the upconversion apatite particles to clearly distinguish implanted material from bone tissue on stained histological sections of harvested in vivo samples. The superposition of the tissue image and material image is a creative method to show the material-tissue distribution and interrelation. The upconversion apatite particles and image superposition method provide a novel strategy for long-term discriminable fluorescence tracking of implanted material or scaffold during bone regeneration.

Strong coupling constant from Adler function in lattice QCD

NASA Astrophysics Data System (ADS)

Hudspith, Renwick J.; Lewis, Randy; Maltman, Kim; Shintani, Eigo

2016-09-01

We compute the QCD coupling constant, αs, from the Adler function with vector hadronic vacuum polarization (HVP) function. On the lattice, Adler function can be measured by the differential of HVP at two different momentum scales. HVP is measured from the conserved-local vector current correlator using nf = 2 + 1 flavor Domain Wall lattice data with three different lattice cutoffs, up to a-1 ≈ 3.14 GeV. To avoid the lattice artifact due to O(4) symmetry breaking, we set the cylinder cut on the lattice momentum with reflection projection onto vector current correlator, and it then provides smooth function of momentum scale for extracted HVP. We present a global fit of the lattice data at a justified momentum scale with three lattice cutoffs using continuum perturbation theory at 𝒪(αs4) to obtain the coupling in the continuum limit at arbitrary scale. We take the running to Z boson mass through the appropriate thresholds, and obtain αs(5)(MZ) = 0.1191(24)(37) where the first is statistical error and the second is systematic one.

Potential for a Near Term Very Low Energy Antiproton Source at Brookhaven National Laboratory.

DTIC Science & Technology

1989-04-01

9 Table III-1: Cost Summary . . . . * . . .. . * 10 IV. Lattice and Stretcher Properties . . . . . . .............. 11 Fig. IV-1 Cell... lattice functions . . . . . . . . . . 12 Fig. IV-2 Insertion region lattice . . . . . . . . . 12 Fig. IV-3 Superperiod lattice functions . . . . . . 12...8217 * . . . 13 Table IV-Ib Parameters after lattice matching . . . . 13 Table IV-lc Components specification. . . 13 Table IV-2 Random multipoles. .. . . .. 15

Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon

NASA Astrophysics Data System (ADS)

Dong, Haikuan; Fan, Zheyong; Shi, Libin; Harju, Ari; Ala-Nissila, Tapio

2018-03-01

Molecular dynamics (MD) simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo formula in equilibrium MD (EMD) simulations or using Fourier's law in nonequilibrium MD (NEMD) simulations. These two methods have not been systematically compared for materials with different dimensions and inconsistencies between them have been occasionally reported in the literature. Here we give an in-depth comparison of them in terms of heat transport in three allotropes of Si: three-dimensional bulk silicon, two-dimensional silicene, and quasi-one-dimensional silicon nanowire. By multiplying the correlation time in the Green-Kubo formula with an appropriate effective group velocity, we can express the running thermal conductivity in the EMD method as a function of an effective length and directly compare it to the length-dependent thermal conductivity in the NEMD method. We find that the two methods quantitatively agree with each other for all the systems studied, firmly establishing their equivalence in computing thermal conductivity.

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

Takaki, Hirokazu; Kobayashi, Kazuaki; Shimono, Masato

We present the thermoelectric properties of TiN/MgO superlattices employing first-principles calculation techniques. The Seebeck coefficients, the electrical conductances, the thermal conductances, and the figure of merit are investigated employing electrical and thermal transport calculations based on density functional theory combined with the nonequilibrium Green's function and nonequilibrium molecular dynamics simulation methods. The TiN/MgO superlattices with a small lattice mismatch at the interfaces are ideal systems to study the way for an enhancement of thermoelectric properties in artificial nanostructures. We find that the interfacial scattering between the two materials in the metal/insulator superlattices causes the electrical conductance to change rapidly, whichmore » enhances the Seebeck coefficient significantly. We show that the figure of merit for the artificial superlattice nanostructures has a much larger value compared with that of the bulk material and changes drastically with the superlattice configurations at the atomistic level.« less

Non-equilibrium tunneling in zigzag graphene nanoribbon break-junction results in spin filtering

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

Jiang, Liming; Department of Electrical and Electronic Engineering, The University of Melbourne, Parkville 3010; National ICT Australia, The University of Melbourne, Parkville 3010

Spintronic devices promise new faster and lower energy-consumption electronic systems. Graphene, a versatile material and candidate for next generation electronics, is known to possess interesting spintronic properties. In this paper, by utilizing density functional theory and non-equilibrium green function formalism, we show that Fano resonance can be generated by introducing a break junction in a zigzag graphene nanoribbon (ZGNR). Using this effect, we propose a new spin filtering device that can be used for spin injection. Our theoretical results indicate that the proposed device could achieve high spin filtering efficiency (over 90%) at practical fabrication geometries. Furthermore, our results indicatemore » that the ZGNR break junction lattice configuration can dramatically affect spin filtering efficiency and thus needs to be considered when fabricating real devices. Our device can be fabricated on top of spin transport channel and provides good integration between spin injection and spin transport.« less

Calculated defect levels in GaN and AlN and their pressure coefficients

NASA Astrophysics Data System (ADS)

Gorczyca, I.; Svane, A.; Christensen, N. E.

1997-03-01

Using the Green's function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation we perform self-consistent calculations of the electronic structure of native defects and other impurities in cubic GaN and AlN. Vacancies, antisites and interstitials and some of the most common dopants such as Zn, Mg, Cd, C and Ge are investigated in different charge states. To examine the lattice relaxation effects the super-cell approach in connection with the full-potential linear muffin-tin-orbital method is applied to the aluminum vacancy and the nitrogen antisite in AlN. The influence of hydrostatic pressure on the energy positions of some defect states is also studied.

MIA analysis of FPGA BPMs and beam optics at APS

NASA Astrophysics Data System (ADS)

Ji, Da-Heng; Wang, Chun-Xi; Qin, Qing

2012-11-01

Model independent analysis, which was developed for high precision and fast beam dynamics analysis, is a promising diagnostic tool for modern accelerators. We implemented a series of methods to analyze the turn-by-turn BPM data. Green's functions corresponding to the local transfer matrix elements R12 or R34 are extracted from BPM data and fitted with the model lattice using least-square fitting. Here, we report experimental results obtained from analyzing the transverse motion of a beam in the storage ring at the Advanced Photon Source. BPM gains and uncoupled optics parameters are successfully determined. Quadrupole strengths are adjusted for fitting but can not be uniquely determined in general due to an insufficient number of BPMs.

Blue–green afterglow of BaAl{sub 2}O{sub 4}:Dy{sup 3+} phosphors

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

Zhai, Bao-gai; Ma, Qing-lan; School of Electronics and Information, Nantong University, Jiangsu 226019

Highlights: • Afterglow can be achieved when Eu{sup 2+} is absent in the DyAl{sub 2}O{sub 4}:Dy{sup 3+} phosphors. • The afterglow of DyAl{sub 2}O{sub 4}:Dy{sup 3+} phosphors is discernible to naked eyes for minutes. • Dy{sup 3+} introduced trap centers are believed to be responsible for the afterglow. - Abstract: Dy{sup 3+} doped barium aluminate (BaAl{sub 2}O{sub 4}:Dy{sup 3+}) phosphors were prepared via the sol–gel combustion route at the ignition temperature of 600 °C. The phosphors were characterized with X-ray diffractometry, scanning electron microscopy, transmission electron microscopy, photoluminescence spectroscopy, Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. Regardless of themore » absence of Eu{sup 2+} luminescent centers, broadband blue–green afterglow with its peak at about 490 nm was recorded in the BaAl{sub 2}O{sub 4}:Dy{sup 3+} phosphors. The decay profile of the blue–green afterglow can be best fitted into a two-component exponential function with the two lifetime decay constants to be 8.81 and 45.25 s, respectively. The observation of blue–green afterglow from BaAl{sub 2}O{sub 4}:Dy{sup 3+} in the absence of Eu{sup 2+} provides unique opportunity in unveiling the afterglow mechanisms of rare-earth doped alkaline-metal aluminates. Possible mechanisms on the blue–green afterglow in BaAl{sub 2}O{sub 4}:Dy{sup 3+} phosphors are discussed in terms of the Dy{sup 3+} ions introduced trap centers as well as luminescent centers in the crystal lattice.« less

A Ritz approach for the static analysis of planar pantographic structures modeled with nonlinear Euler-Bernoulli beams

NASA Astrophysics Data System (ADS)

Andreaus, Ugo; Spagnuolo, Mario; Lekszycki, Tomasz; Eugster, Simon R.

2018-04-01

We present a finite element discrete model for pantographic lattices, based on a continuous Euler-Bernoulli beam for modeling the fibers composing the pantographic sheet. This model takes into account large displacements, rotations and deformations; the Euler-Bernoulli beam is described by using nonlinear interpolation functions, a Green-Lagrange strain for elongation and a curvature depending on elongation. On the basis of the introduced discrete model of a pantographic lattice, we perform some numerical simulations. We then compare the obtained results to an experimental BIAS extension test on a pantograph printed with polyamide PA2200. The pantographic structures involved in the numerical as well as in the experimental investigations are not proper fabrics: They are composed by just a few fibers for theoretically allowing the use of the Euler-Bernoulli beam theory in the description of the fibers. We compare the experiments to numerical simulations in which we allow the fibers to elastically slide one with respect to the other in correspondence of the interconnecting pivot. We present as result a very good agreement between the numerical simulation, based on the introduced model, and the experimental measures.

Thermal conductivity of an imperfect anharmonic crystal

NASA Astrophysics Data System (ADS)

Sahu, D. N.; Sharma, P. K.

1983-09-01

The thermal conductivity of an anharmonic crystal containing randomly distributed substitutional defects due to impurity-phonon scattering is theoretically investigated with the use of the method of double-time thermal Green's functions and the Kubo formalism considering all the terms, i.e., diagonal, nondiagonal, cubic anharmonic, and imperfection terms in the energy-flux operator as propounded by Hardy. The study uses cubic, quartic anharmonic, and defect terms in the Hamiltonian. Mass changes as well as force-constant changes between impurity and host-lattice atoms are taken into account explicitly. It is shown that the total conductivity can be written as a sum of contributions, namely diagonal, nondiagonal, anharmonic, and imperfection contributions. For phonons of small halfwidth, the diagonal contribution has precisely the same form which is obtained from Boltzmann's transport equation for impurity scattering in the relaxation-time approximation. The present study shows that there is a finite contribution of the nondiagonal term, cubic anharmonic term, and the term due to lattice imperfections in the energy-flux operator to the thermal conductivity although the contribution is small compared with that from the diagonal part. We have also discussed the feasibility of numerical evaluation of the various contributions to the thermal conductivity.

Topological mechanical metamaterials have perfectly directional bulk response

NASA Astrophysics Data System (ADS)

Rocklin, D. Zeb

The elastic response of typical materials to a local load is stress and strain in all directions. Here, we show contrariwise that mechanical frames with balanced numbers of constraints and degrees of freedom (the ''Maxwell'' condition) can experience stress and/or strain on only one side of a load. Kane and Lubensky showed, in a recent, seminal work, that such systems possess a topologically nontrivial phonon band structure corresponding to the electronic modes of topological insulators. Applying bulk-boundary correspondence, they demonstrated a signature physical consequence: the shifting of zero modes resultant from missing bonds from one edge to another. We now show that the same topological invariant governs such a system's bulk response: when bonds are swollen at one point the lattice does not distort evenly around it but instead only on one side dictated by the topological polarization. Similarly, when general forces are applied to a polarized lattice tension is induced in bonds only on one side of the applied force. Hence, topological polarization represents a sharp and robust way to direct force and motion and the response (Green's) function is a fundamental bulk signature of topological polarization. Bethe/KIC Fellowship, and the National Science Foundation Grant No. NSF DMR- 1308089.

Basic properties of lattices of cubes, algorithms for their construction, and application capabilities in discrete optimization

NASA Astrophysics Data System (ADS)

Khachaturov, R. V.

2015-01-01

The basic properties of a new type of lattices—a lattice of cubes—are described. It is shown that, with a suitable choice of union and intersection operations, the set of all subcubes of an N-cube forms a lattice, which is called a lattice of cubes. Algorithms for constructing such lattices are described, and the results produced by these algorithms in the case of lattices of various dimensions are illustrated. It is proved that a lattice of cubes is a lattice with supplements, which makes it possible to minimize and maximize supermodular functions on it. Examples of such functions are given. The possibility of applying previously developed efficient optimization algorithms to the formulation and solution of new classes of problems on lattices of cubes.

Anomalous heat conduction in a one-dimensional ideal gas.

PubMed

Casati, Giulio; Prosen, Tomaz

2003-01-01

We provide firm convincing evidence that the energy transport in a one-dimensional gas of elastically colliding free particles of unequal masses is anomalous, i.e., the Fourier law does not hold. Our conclusions are confirmed by a theoretical and numerical analysis based on a Green-Kubo-type approach specialized to momentum-conserving lattices.

On the Extension of Goal-Oriented Error Estimation and Hierarchical Modeling to Discrete Lattice Models

DTIC Science & Technology

2004-08-04

rewrite the residual as: R(u0,p) = R(u0,p0) + R(u0, ε0) (22) = R(u0,p0) + B(e0, ε0) (23) where p0 = Πp0, p0 being the influence function for the surrogate...lattice solutions are shown in Fig. 5 for the 11 × 11 and 31 × 31 lattices. We show in Figs. 6 and 7 the continuum influence function p0 and lattice...the influence function becomes more localized as the lattice width decreases since, in all cases, the quantity of interest is defined with respect to

Where is the continuum in lattice quantum chromodynamics?

NASA Technical Reports Server (NTRS)

Kennedy, A. D.; Pendleton, B. J.; Kuti, J.; Meyer, S.

1985-01-01

A Monte Carlo calculation of the quark-liberating phase transition in lattice quantum chromodynamics is presented. The transition temperature as a function of the lattice coupling g does not scale according to the perturbative beta function for 6/g-squared less than 6.1. Finite-size scaling is used in analyzing the properties of the lattice system near the transition point.

Algebraic Theory of Crystal Vibrations: Localization Properties of Wave Functions in Two-Dimensional Lattices

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

Dietz, Barbara; Iachello, Francesco; Macek, Michal

The localization properties of the wave functions of vibrations in two-dimensional (2D) crystals are studied numerically for square and hexagonal lattices within the framework of an algebraic model. The wave functions of 2D lattices have remarkable localization properties, especially at the van Hove singularities (vHs). Finite-size sheets with a hexagonal lattice (graphene-like materials), in addition, exhibit at zero energy a localization of the wave functions at zigzag edges, so-called edge states. The striped structure of the wave functions at a vHs is particularly noteworthy. We have investigated its stability and that of the edge states with respect to perturbations inmore » the lattice structure, and the effect of the boundary shape on the localization properties. We find that the stripes disappear instantaneously at the vHs in a square lattice when turning on the perturbation, whereas they broaden but persist at the vHss in a hexagonal lattice. For one of them, they eventually merge into edge states with increasing coupling, which, in contrast to the zero-energy edge states, are localized at armchair edges. The results are corroborated based on participation ratios, obtained under various conditions.« less

Algebraic Theory of Crystal Vibrations: Localization Properties of Wave Functions in Two-Dimensional Lattices

DOE PAGES

Dietz, Barbara; Iachello, Francesco; Macek, Michal

2017-08-07

The localization properties of the wave functions of vibrations in two-dimensional (2D) crystals are studied numerically for square and hexagonal lattices within the framework of an algebraic model. The wave functions of 2D lattices have remarkable localization properties, especially at the van Hove singularities (vHs). Finite-size sheets with a hexagonal lattice (graphene-like materials), in addition, exhibit at zero energy a localization of the wave functions at zigzag edges, so-called edge states. The striped structure of the wave functions at a vHs is particularly noteworthy. We have investigated its stability and that of the edge states with respect to perturbations inmore » the lattice structure, and the effect of the boundary shape on the localization properties. We find that the stripes disappear instantaneously at the vHs in a square lattice when turning on the perturbation, whereas they broaden but persist at the vHss in a hexagonal lattice. For one of them, they eventually merge into edge states with increasing coupling, which, in contrast to the zero-energy edge states, are localized at armchair edges. The results are corroborated based on participation ratios, obtained under various conditions.« less

Unsupervised color image segmentation using a lattice algebra clustering technique

NASA Astrophysics Data System (ADS)

Urcid, Gonzalo; Ritter, Gerhard X.

2011-08-01

In this paper we introduce a lattice algebra clustering technique for segmenting digital images in the Red-Green- Blue (RGB) color space. The proposed technique is a two step procedure. Given an input color image, the first step determines the finite set of its extreme pixel vectors within the color cube by means of the scaled min-W and max-M lattice auto-associative memory matrices, including the minimum and maximum vector bounds. In the second step, maximal rectangular boxes enclosing each extreme color pixel are found using the Chebychev distance between color pixels; afterwards, clustering is performed by assigning each image pixel to its corresponding maximal box. The two steps in our proposed method are completely unsupervised or autonomous. Illustrative examples are provided to demonstrate the color segmentation results including a brief numerical comparison with two other non-maximal variations of the same clustering technique.

Deterministic diffusion in flower-shaped billiards.

PubMed

Harayama, Takahisa; Klages, Rainer; Gaspard, Pierre

2002-08-01

We propose a flower-shaped billiard in order to study the irregular parameter dependence of chaotic normal diffusion. Our model is an open system consisting of periodically distributed obstacles in the shape of a flower, and it is strongly chaotic for almost all parameter values. We compute the parameter dependent diffusion coefficient of this model from computer simulations and analyze its functional form using different schemes, all generalizing the simple random walk approximation of Machta and Zwanzig. The improved methods we use are based either on heuristic higher-order corrections to the simple random walk model, on lattice gas simulation methods, or they start from a suitable Green-Kubo formula for diffusion. We show that dynamical correlations, or memory effects, are of crucial importance in reproducing the precise parameter dependence of the diffusion coefficent.

Quantized charge transport in chiral Majorana edge modes

NASA Astrophysics Data System (ADS)

Rachel, Stephan; Mascot, Eric; Cocklin, Sagen; Vojta, Matthias; Morr, Dirk K.

2017-11-01

Majorana fermions can be realized as quasiparticles in topological superconductors, with potential applications in topological quantum computing. Recently, lattices of magnetic adatoms deposited on the surface of s -wave superconductors—Shiba lattices—have been proposed as a new platform for topological superconductivity. These systems possess the great advantage that they are accessible via scanning-probe techniques and thus enable the local manipulation and detection of Majorana modes. Using a nonequilibrium Green's function technique we demonstrate that the topological Majorana edge modes of nanoscopic Shiba islands display universal electronic and transport properties. Most remarkably, these Majorana modes possess a quantized charge conductance that is proportional to the topological Chern number, C , and carry a supercurrent whose chirality reflects the sign of C . These results establish nanoscopic Shiba islands as promising components in future topology-based devices.

Spin supercurrent and effect of quantum phase transition in the two-dimensional XY model

NASA Astrophysics Data System (ADS)

Lima, L. S.

2018-04-01

We have verified the influence of quantum phase transition on spin transport in the spin-1 two-dimensional XY model on the square lattice, with easy plane, single ion and exchange anisotropy. We analyze the effect of the phase transition from the Néel phase to the paramagnetic phase on the AC spin conductivity. Our results show a bit influence of the quantum phase transition on the conductivity. We also obtain a conventional spin transport for ω > 0 and an ideal spin transport in the limit of DC conductivity and therefore, a superfluid spin transport for the DC current in this limit. We have made the diagrammatic expansion for the Green-function with objective to include the effect exciton-exciton scattering on the results.

Critical phenomena of emergent monopoles in a chiral magnet

NASA Astrophysics Data System (ADS)

Zhang, Xiao-Xiao; Nagaosa, Naoto

A three-dimensional cubic Skyrmion crystal in the bulk, which is simultaneously a lattice of monopole-antimonopole pairs predicted theoretically, has been recently identified experimentally in MnGe. Adopting appropriate temperature Green's function technique for optical conductivity and devising a solvable phonon-magnon interaction, we systematically developed the theory of coupling spin-waves to both itinerant electrons and mechanical degrees of freedom in this chiral magnet, describing the latest experimental observations including anomalies and critical phenomena in magnetotransport and magnetoelasticity, which are identified as hallmarks of fluctuations of the emergent monopolar fields upon the nontrivial monopole dynamics and especially a topological phase transition signifying strong correlation. As a whole, they speak for a crucial role played by the monopole defects and hence the real-space spin topology in this material.

Dynamical Localization for Unitary Anderson Models

NASA Astrophysics Data System (ADS)

Hamza, Eman; Joye, Alain; Stolz, Günter

2009-11-01

This paper establishes dynamical localization properties of certain families of unitary random operators on the d-dimensional lattice in various regimes. These operators are generalizations of one-dimensional physical models of quantum transport and draw their name from the analogy with the discrete Anderson model of solid state physics. They consist in a product of a deterministic unitary operator and a random unitary operator. The deterministic operator has a band structure, is absolutely continuous and plays the role of the discrete Laplacian. The random operator is diagonal with elements given by i.i.d. random phases distributed according to some absolutely continuous measure and plays the role of the random potential. In dimension one, these operators belong to the family of CMV-matrices in the theory of orthogonal polynomials on the unit circle. We implement the method of Aizenman-Molchanov to prove exponential decay of the fractional moments of the Green function for the unitary Anderson model in the following three regimes: In any dimension, throughout the spectrum at large disorder and near the band edges at arbitrary disorder and, in dimension one, throughout the spectrum at arbitrary disorder. We also prove that exponential decay of fractional moments of the Green function implies dynamical localization, which in turn implies spectral localization. These results complete the analogy with the self-adjoint case where dynamical localization is known to be true in the same three regimes.

Ab initio phonon point defect scattering and thermal transport in graphene

NASA Astrophysics Data System (ADS)

Polanco, Carlos A.; Lindsay, Lucas

2018-01-01

We study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitude smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (˜ω0 ) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. This work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.

Coupled double-distribution-function lattice Boltzmann method for the compressible Navier-Stokes equations.

PubMed

Li, Q; He, Y L; Wang, Y; Tao, W Q

2007-11-01

A coupled double-distribution-function lattice Boltzmann method is developed for the compressible Navier-Stokes equations. Different from existing thermal lattice Boltzmann methods, this method can recover the compressible Navier-Stokes equations with a flexible specific-heat ratio and Prandtl number. In the method, a density distribution function based on a multispeed lattice is used to recover the compressible continuity and momentum equations, while the compressible energy equation is recovered by an energy distribution function. The energy distribution function is then coupled to the density distribution function via the thermal equation of state. In order to obtain an adjustable specific-heat ratio, a constant related to the specific-heat ratio is introduced into the equilibrium energy distribution function. Two different coupled double-distribution-function lattice Boltzmann models are also proposed in the paper. Numerical simulations are performed for the Riemann problem, the double-Mach-reflection problem, and the Couette flow with a range of specific-heat ratios and Prandtl numbers. The numerical results are found to be in excellent agreement with analytical and/or other solutions.

PROCESS FOR COLORING DIAMONDS

DOEpatents

Dugdale, R.A.

1960-07-19

A process is given for coloring substantially colorless diamonds in the blue to blue-green range and comprises the steps of irradiating the colorless diamonds with electrons having an energy within the range 0.5 to 2 Mev to obtain an integrated electron flux of between 1 and 2 x 10/sup 18/ thc diamonds may be irradiated 1 hr when they take on a blue color with a slight green tint: After being heated at about 500 deg C for half an hour they become pure blue. Electrons within this energy range contam sufficient energy to displace the diamond atoms from their normal lattice sites into interstitial sites, thereby causing the color changes.

Cryptic iridescence in a fossil weevil generated by single diamond photonic crystals

PubMed Central

McNamara, Maria E.; Saranathan, Vinod; Locatelli, Emma R.; Noh, Heeso; Briggs, Derek E. G.; Orr, Patrick J.; Cao, Hui

2014-01-01

Nature's most spectacular colours originate in integumentary tissue architectures that scatter light via nanoscale modulations of the refractive index. The most intricate biophotonic nanostructures are three-dimensional crystals with opal, single diamond or single gyroid lattices. Despite intense interest in their optical and structural properties, the evolution of such nanostructures is poorly understood, due in part to a lack of data from the fossil record. Here, we report preservation of single diamond (Fd-3m) three-dimensional photonic crystals in scales of a 735 000 year old specimen of the brown Nearctic weevil Hypera diversipunctata from Gold Run, Canada, and in extant conspecifics. The preserved red to green structural colours exhibit near-field brilliancy yet are inconspicuous from afar; they most likely had cryptic functions in substrate matching. The discovery of pristine fossil examples indicates that the fossil record is likely to yield further data on the evolution of three-dimensional photonic nanostructures and their biological functions. PMID:25185581

Theory of a peristaltic pump for fermionic quantum fluids

NASA Astrophysics Data System (ADS)

Romeo, F.; Citro, R.

2018-05-01

Motivated by the recent developments in fermionic cold atoms and in nanostructured systems, we propose the model of a peristaltic quantum pump. Differently from the Thouless paradigm, a peristaltic pump is a quantum device that generates a particle flux as the effect of a sliding finite-size microlattice. A one-dimensional tight-binding Hamiltonian model of this quantum machine is formulated and analyzed within a lattice Green's function formalism on the Keldysh contour. The pump observables, as, e.g., the pumped particles per cycle, are studied as a function of the pumping frequency, the width of the pumping potential, the particles mean free path, and system temperature. The proposed analysis applies to arbitrary peristaltic potentials acting on fermionic quantum fluids confined to one dimension. These confinement conditions can be realized in nanostructured systems or, in a more controllable way, in cold atoms experiments. In view of the validation of the theoretical results, we describe the outcomes of the model considering a fermionic cold atoms system as a paradigmatic example.

Conjugation of TbPO4·H2O-Based Nanowires with Immunoglobulin G for Bioimaging

NASA Astrophysics Data System (ADS)

Huong, Nguyen Thanh; Lien, Pham Thi; Hung, Nguyen Manh; Van, Nguyen Duc; Thuy, Tran Thi; Binh, Nguyen Thanh; Minh, Le Quoc

2016-05-01

The surface modification, functionalization, and conjugation of undoped and 11 at.% Eu3+-doped TbPO4 ·H2O nanowires by using silica, a thyocyanate functional group, and immunoglobulin G, respectively, are described in this paper. For the core layer of obtained conjugated nanowires, the undoped TbPO4 ·H2O exhibited characteristic photoluminescent green emission corresponding to 5 D 4 → 7 F J transitions ( J = 6, 5, 4, 3) while the incorporation of Eu3+ into TbPO4 ·H2O lattice was evidenced by Starks splitting transitions at 590, 615, 693 nm of Eu3+ ions for the case of 11 at.% Eu3+-doped TbPO4 ·H2O. The results also indicated that both immunoglobulin G-conjugated undoped and Eu3+-doped TbPO4 ·H2O nanowires can be used in the fluorescent immune analysis as a biomedical label maker to identify measles viruses in vaccine testing.

Cryptic iridescence in a fossil weevil generated by single diamond photonic crystals.

PubMed

McNamara, Maria E; Saranathan, Vinod; Locatelli, Emma R; Noh, Heeso; Briggs, Derek E G; Orr, Patrick J; Cao, Hui

2014-11-06

Nature's most spectacular colours originate in integumentary tissue architectures that scatter light via nanoscale modulations of the refractive index. The most intricate biophotonic nanostructures are three-dimensional crystals with opal, single diamond or single gyroid lattices. Despite intense interest in their optical and structural properties, the evolution of such nanostructures is poorly understood, due in part to a lack of data from the fossil record. Here, we report preservation of single diamond (Fd-3m) three-dimensional photonic crystals in scales of a 735,000 year old specimen of the brown Nearctic weevil Hypera diversipunctata from Gold Run, Canada, and in extant conspecifics. The preserved red to green structural colours exhibit near-field brilliancy yet are inconspicuous from afar; they most likely had cryptic functions in substrate matching. The discovery of pristine fossil examples indicates that the fossil record is likely to yield further data on the evolution of three-dimensional photonic nanostructures and their biological functions. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

Sound waves and flexural mode dynamics in two-dimensional crystals

NASA Astrophysics Data System (ADS)

Michel, K. H.; Scuracchio, P.; Peeters, F. M.

2017-09-01

Starting from a Hamiltonian with anharmonic coupling between in-plane acoustic displacements and out-of-plane (flexural) modes, we derived coupled equations of motion for in-plane displacements correlations and flexural mode density fluctuations. Linear response theory and time-dependent thermal Green's functions techniques are applied in order to obtain different response functions. As external perturbations we allow for stresses and thermal heat sources. The displacement correlations are described by a Dyson equation where the flexural density distribution enters as an additional perturbation. The flexural density distribution satisfies a kinetic equation where the in-plane lattice displacements act as a perturbation. In the hydrodynamic limit this system of coupled equations is at the basis of a unified description of elastic and thermal phenomena, such as isothermal versus adiabatic sound motion and thermal conductivity versus second sound. The general theory is formulated in view of application to graphene, two-dimensional h-BN, and 2H-transition metal dichalcogenides and oxides.

Enhanced thermoelectric properties of graphene oxide patterned by nanoroads.

PubMed

Zhou, Si; Guo, Yu; Zhao, Jijun

2016-04-21

The thermoelectric properties of two-dimensional (2D) materials are of great interest for both fundamental science and device applications. Graphene oxide (GO), whose physical properties are highly tailorable by chemical and structural modifications, is a potential 2D thermoelectric material. In this report, we pattern nanoroads on GO sheets with epoxide functionalization, and investigate their ballistic thermoelectric transport properties based on density functional theory and the nonequilibrium Green's function method. These graphene oxide nanoroads (GONRDs) are all semiconductors with their band gaps tunable by the road width, edge orientation, and the structure of the GO matrix. These nanostructures show appreciable electrical conductance at certain doping levels and enhanced thermopower of 127-287 μV K(-1), yielding a power factor 4-22 times of the graphene value; meanwhile, the lattice thermal conductance is remarkably reduced to 15-22% of the graphene value; consequently, attaining the figure of merit of 0.05-0.75. Our theoretical results are not only helpful for understanding the thermoelectric properties of graphene and its derivatives, but also would guide the theoretical design and experimental fabrication of graphene-based thermoelectric devices of high performance.

Exploring Partonic Structure of Hadrons Using ab initio Lattice QCD Calculations.

PubMed

Ma, Yan-Qing; Qiu, Jian-Wei

2018-01-12

Following our previous proposal, we construct a class of good "lattice cross sections" (LCSs), from which we can study the partonic structure of hadrons from ab initio lattice QCD calculations. These good LCSs, on the one hand, can be calculated directly in lattice QCD, and on the other hand, can be factorized into parton distribution functions (PDFs) with calculable coefficients, in the same way as QCD factorization for factorizable hadronic cross sections. PDFs could be extracted from QCD global analysis of the lattice QCD generated data of LCSs. We also show that the proposed functions for lattice QCD calculation of PDFs in the literature are special cases of these good LCSs.

The VIS-AD data model: Integrating metadata and polymorphic display with a scientific programming language

NASA Technical Reports Server (NTRS)

Hibbard, William L.; Dyer, Charles R.; Paul, Brian E.

1994-01-01

The VIS-AD data model integrates metadata about the precision of values, including missing data indicators and the way that arrays sample continuous functions, with the data objects of a scientific programming language. The data objects of this data model form a lattice, ordered by the precision with which they approximate mathematical objects. We define a similar lattice of displays and study visualization processes as functions from data lattices to display lattices. Such functions can be applied to visualize data objects of all data types and are thus polymorphic.

Radiation damage of variscite in historic crafts: Solarization, decolouration, structural changes and spectra from ionoluminescence

NASA Astrophysics Data System (ADS)

Garcia-Guinea, J.; Correcher, V.; Sanchez-Muñoz, L.; Lopez-Arce, P.; Townsend, P. D.; Hole, D. E.

2008-01-01

X-ray diffraction measurements, during halogen lamp illumination to simulate sunlight, (TXRD) show a phase transition from variscite (AlPO 4·H 2O) Messbach to variscite Lucin and a loss of the dark green colour. The differential-thermal and thermo-gravimetric (DTA-TG) analyses and thermoluminescence (TL) peaks all depict this first-order phase transition which takes place under sunlight. From the water vaporization temperature up to circa 650 °C, a second-order phase transition progressively occurs from variscite to berlinite (AlPO 4) by loss of a second unit of water with hydrogen bonded to the lattice. The ion beam luminescence (IBL) spectra of the Zamora variscite display a spectral band from 500 to 570 nm attributed to [UO 2] 2+ in phosphates, and another spectral band from 670 to 740 nm is linked with Cr(VI) 3+ defects situated in octahedral Al(VI) 3+ positions. In the hydrous variscite lattice, the Al-O and P-O chemical bonds are mainly covalent; with the degree of covalency of the P-O chemical bond significantly larger than of Al-O. This open structure of variscite, which has a crystal field of reduced strength, involves small shifts of the absorption bands which intensify the blue-green transmission producing the characteristic emerald colour of the dark green variscite of Zamora. These data provide a valuable basis for detection of solarization damage in historic crafts with inlaid variscite in the Museo del Prado (Madrid, Spain).

Electrostatic and electrodynamic response properties of nanostructures

NASA Astrophysics Data System (ADS)

Ayaz, Yuksel

1999-11-01

This thesis addresses the problem of nanostructure dielectric response to excitation by electric fields, both in the electrostatic c→infinity and the electrodynamic regimes. The nanostructures treated include planar quantum wells and quantum wires embedded in the vicinity of the bounding surface of the host semiconductor medium. Various cases are analyzed, including a single well or wire, a double well or wire, a lattice of N wells or wires and an infinite superlattice of wells or wires. The host medium is considered to have phonons and/or a bulk semiconductor plasma which interact with the plasmons of the embedded quantum wells or wires, and the host plasma is treated in both the local "cold" plasma regime and the nonlocal "hot" plasma regime. New hybridized quantum plasma collective modes emerge from these studies. The techniques employed here include the variational differential formulation of integral equations for the inverse dielectric function (in electrostatic case) and the dyadic Green's function (in the electrodynamic case) for the various systems described above. These integral equations are then solved in frequency-position representation by a variety of techniques depending on the geometrical features of the particular problem. Explicit closed form solutions for the inverse dielectric function or dyadic Green's function facilitate identification of the coupled collective modes in terms of their frequency poles, and the residues at the pole positions provide the relative amplitudes with which these normal modes respond to external excitation. Interesting features found include, for example, explicit formulas showing the transference of coupling of a two dimensional (2D) quantum well plasmon from a surface phonon to a bulk phonon as the 2D quantum well is displaced away from the bounding surface, deeper into the medium.

Green synthesis of gold nanoparticles using Trigonella foenum-graecum and its size-dependent catalytic activity

NASA Astrophysics Data System (ADS)

Aswathy Aromal, S.; Philip, Daizy

2012-11-01

The development of new synthesis methods for monodispersed nanocrystals using cheap and nontoxic chemicals, environmentally benign solvents and renewable materials remains a challenge to the scientific community. Most of the current methods involve known protocols which may be potentially harmful to either environment or human health. Recent research has been focused on green synthesis methods to produce new nanomaterials, ecofriendly and safer with sustainable commercial viability. The present work reports the green synthesis of gold nanoparticles using the aqueous extract of fenugreek (Trigonella foenum-graecum) as reducing and protecting agent. The pathway is based on the reduction of AuCl4- by the extract of fenugreek. This method is simple, efficient, economic and nontoxic. Gold nanoparticles having different sizes in the range from 15 to 25 nm could be obtained by controlling the synthesis parameters. The nanoparticles have been characterized by UV-Visible spectroscopy, transmission electron microscopy (TEM), X-ray diffraction (XRD) and FTIR analysis. The high crystallinity of nanoparticles is evident from clear lattice fringes in the HRTEM images, bright circular spots in the SAED pattern and peaks in the XRD pattern. FTIR spectrum indicates the presence of different functional groups present in the biomolecule capping the nanoparticles. The synthesized gold nanoparticles show good catalytic activity for the reduction of 4-nitrophenol to 4-aminophenol by excess NaBH4. The catalytic activity is found to be size-dependent, the smaller nanoparticles showing faster activity.

Synthesis and spectral characterizations of trivalent ions (Cr3+, Fe3+) doped CdO nanopowders

NASA Astrophysics Data System (ADS)

Aswani, T.; Babu, B.; Pushpa Manjari, V.; Joyce Stella, R.; Thirumala Rao, G.; Rama Krishna, Ch.; Ravikumar, R. V. S. S. N.

2014-03-01

Trivalent transition metal ions (Cr3+, Fe3+) doped CdO nanopowders via sonication in the presence of Sodium lauryl sulfate as stabilizing agent were synthesized and characterized. Powder XRD studies indicate that the obtained CdO has a cubic phase and concluded that the trivalent ions doping induced the lattice constants to change some extent. Optical absorption spectra exhibited the characteristic bands of Cr3+ and Fe3+ ions in octahedral site symmetry. Crystal field (Dq) and inter-electronic repulsion (B and C) parameters are evaluated for Cr3+ doped CdO nanopowders as Dq = 1540, B = 619 and C = 3327 cm-1 and for Fe3+ doped CdO nanopowders Dq = 920, B = 690, C = 2750 cm-1. EPR spectra of the Cr3+ and Fe3+ doped CdO nanopowders exhibited resonances at g = 1.973 and g = 2 respectively which indicate distorted octahedral site for both ions with the host. Photoluminescence spectra shows the emission bands in violet and bluish green regions for Cr3+ doped CdO, ultraviolet and blue emissions for Fe3+ doped CdO nanopowders. The CIE chromaticity coordinates were also evaluated from the emission spectrum. FT-IR spectra indicate the presence of various functional groups of host lattice.

Spin-dependent Seebeck effects in a graphene nanoribbon coupled to two square lattice ferromagnetic leads

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

Zhou, Benhu, E-mail: zhoubenhu@163.com; Zeng, Yangsu; Zhou, Benliang

We theoretically investigate spin-dependent Seebeck effects for a system consisting of a narrow graphene nanoribbon (GNR) contacted to square lattice ferromagnetic (FM) electrodes with noncollinear magnetic moments. Both zigzag-edge graphene nanoribbons (ZGNRs) and armchair-edge graphene nanoribbons (AGNRs) were considered. Compared with our previous work with two-dimensional honeycomb-lattice FM leads, a more realistic model of two-dimensional square-lattice FM electrodes is adopted here. Using the nonequilibrium Green's function method combining with the tight-binding Hamiltonian, it is demonstrated that both the charge Seebeck coefficient S{sub C} and the spin-dependent Seebeck coefficient S{sub S} strongly depend on the geometrical contact between the GNR andmore » the leads. In our previous work, S{sub C} for a semiconducting 15-AGNR system near the Dirac point is two orders of magnitude larger than that of a metallic 17-AGNR system. However, S{sub C} is the same order of magnitude for both metallic 17-AGNR and semiconducting 15-AGNR systems in the present paper because of the lack of a transmission energy gap for the 15-AGNR system. Furthermore, the spin-dependent Seebeck coefficient S{sub S} for the systems with 20-ZGNR, 17-AGNR, and 15-AGNR is of the same order of magnitude and its maximum absolute value can reach 8 μV/K. The spin-dependent Seebeck effects are not very pronounced because the transmission coefficient weakly depends on spin orientation. Moreover, the spin-dependent Seebeck coefficient is further suppressed with increasing angle between the relative alignments of magnetization directions of the two leads. Additionally, the spin-dependent Seebeck coefficient can be strongly suppressed for larger disorder strength. The results obtained here may provide valuable theoretical guidance in the experimental design of heat spintronic devices.« less

Discrete cosine and sine transforms generalized to honeycomb lattice

NASA Astrophysics Data System (ADS)

Hrivnák, Jiří; Motlochová, Lenka

2018-06-01

The discrete cosine and sine transforms are generalized to a triangular fragment of the honeycomb lattice. The honeycomb point sets are constructed by subtracting the root lattice from the weight lattice points of the crystallographic root system A2. The two-variable orbit functions of the Weyl group of A2, discretized simultaneously on the weight and root lattices, induce a novel parametric family of extended Weyl orbit functions. The periodicity and von Neumann and Dirichlet boundary properties of the extended Weyl orbit functions are detailed. Three types of discrete complex Fourier-Weyl transforms and real-valued Hartley-Weyl transforms are described. Unitary transform matrices and interpolating behavior of the discrete transforms are exemplified. Consequences of the developed discrete transforms for transversal eigenvibrations of the mechanical graphene model are discussed.

Application of the trigonal curve to the Blaszak-Marciniak lattice hierarchy

NASA Astrophysics Data System (ADS)

Geng, Xianguo; Zeng, Xin

2017-01-01

We develop a method for constructing algebro-geometric solutions of the Blaszak-Marciniak ( BM) lattice hierarchy based on the theory of trigonal curves. We first derive the BM lattice hierarchy associated with a discrete (3×3)- matrix spectral problem using Lenard recurrence relations. Using the characteristic polynomial of the Lax matrix for the BM lattice hierarchy, we introduce a trigonal curve with two infinite points, which we use to establish the associated Dubrovin-type equations. We then study the asymptotic properties of the algebraic function carrying the data of the divisor and the Baker-Akhiezer function near the two infinite points on the trigonal curve. We finally obtain algebro-geometric solutions of the entire BM lattice hierarchy in terms of the Riemann theta function.

Morphological similarities between DBM and a microeconomic model of sprawl

NASA Astrophysics Data System (ADS)

Caruso, Geoffrey; Vuidel, Gilles; Cavailhès, Jean; Frankhauser, Pierre; Peeters, Dominique; Thomas, Isabelle

2011-03-01

We present a model that simulates the growth of a metropolitan area on a 2D lattice. The model is dynamic and based on microeconomics. Households show preferences for nearby open spaces and neighbourhood density. They compete on the land market. They travel along a road network to access the CBD. A planner ensures the connectedness and maintenance of the road network. The spatial pattern of houses, green spaces and road network self-organises, emerging from agents individualistic decisions. We perform several simulations and vary residential preferences. Our results show morphologies and transition phases that are similar to Dieletric Breakdown Models (DBM). Such similarities were observed earlier by other authors, but we show here that it can be deducted from the functioning of the land market and thus explicitly connected to urban economic theory.

Tunable-φ Josephson junction with a quantum anomalous Hall insulator

NASA Astrophysics Data System (ADS)

Sakurai, Keimei; Ikegaya, Satoshi; Asano, Yasuhiro

2017-12-01

We theoretically study the Josephson current in a superconductor/quantum anomalous Hall insulator/superconductor junction by using the lattice Green function technique. When an in-plane external Zeeman field is applied to the quantum anomalous Hall insulator, the Josephson current J flows without a phase difference across the junction θ . The phase shift φ appearing in the current-phase relationship J ∝sin(θ -φ ) is proportional to the amplitude of Zeeman fields and depends on the direction of Zeeman fields. A phenomenological analysis of the Andreev reflection processes explains the physical origin of φ . In a quantum anomalous Hall insulator, time-reversal symmetry and mirror-reflection symmetry are broken simultaneously. However, magnetic mirror-reflection symmetry is preserved. Such characteristic symmetry properties enable us to have a tunable φ junction with a quantum Hall insulator.

Exploring Partonic Structure of Hadrons Using ab initio Lattice QCD Calculations

DOE PAGES

Ma, Yan-Qing; Qiu, Jian-Wei

2018-01-10

Following our previous proposal, we construct a class of good "lattice cross sections" (LCSs), from which we can study the partonic structure of hadrons from ab initio lattice QCD calculations. These good LCSs, on the one hand, can be calculated directly in lattice QCD, and on the other hand, can be factorized into parton distribution functions (PDFs) with calculable coefficients, in the same way as QCD factorization for factorizable hadronic cross sections. PDFs could be extracted from QCD global analysis of the lattice QCD generated data of LCSs. In conclusion, we also show that the proposed functions for lattice QCDmore » calculation of PDFs in the literature are special cases of these good LCSs.« less

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

Ma, Yan-Qing; Qiu, Jian-Wei

Following our previous proposal, we construct a class of good "lattice cross sections" (LCSs), from which we can study the partonic structure of hadrons from ab initio lattice QCD calculations. These good LCSs, on the one hand, can be calculated directly in lattice QCD, and on the other hand, can be factorized into parton distribution functions (PDFs) with calculable coefficients, in the same way as QCD factorization for factorizable hadronic cross sections. PDFs could be extracted from QCD global analysis of the lattice QCD generated data of LCSs. In conclusion, we also show that the proposed functions for lattice QCDmore » calculation of PDFs in the literature are special cases of these good LCSs.« less

|Vus| determination from inclusive strange tau decay and lattice HVP

NASA Astrophysics Data System (ADS)

Boyle, Peter; Hudspith, Renwick James; Izubuchi, Taku; Jüttner, Andreas; Lehner, Christoph; Lewis, Randy; Maltman, Kim; Ohki, Hiroshi; Portelli, Antonin; Spraggs, Matthew

2018-03-01

We propose and apply a novel approach to determining |Vus| which uses inclusive strange hadronic tau decay data and hadronic vacuum polarization functions (HVPs) computed on the lattice. The experimental and lattice data are related through dispersion relations which employ a class of weight functions having poles at space-like momentum. Implementing this approach using lattice data generated by the RBC/UKQCD collaboration, we show examples of weight functions which strongly suppress spectral integral contributions from the region where experimental data either have large uncertainties or do not exist while at the same time allowing accurate determinations of relevant lattice HVPs. Our result for |Vus| is in good agreement with determinations from K physics and 3-family CKM unitarity. The advantages of the new approach over the conventional sum rule analysis will be discussed.

Ab initio phonon point defect scattering and thermal transport in graphene

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

Polanco, Carlos A.; Lindsay, Lucas R.

Here, we study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitudemore » smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (~ω 0) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. In conclusion, this work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.« less

Cumulant Green's function calculations of plasmon satellites in bulk sodium: Influence of screening and the crystal environment

NASA Astrophysics Data System (ADS)

Zhou, Jianqiang Sky; Gatti, Matteo; Kas, J. J.; Rehr, J. J.; Reining, Lucia

2018-01-01

We present ab initio calculations of the photoemission spectra of bulk sodium using different flavors of the cumulant expansion approximation for the Green's function. In particular, we study the dispersion and intensity of the plasmon satellites. We show that the satellite spectrum is much more sensitive to many details than the quasiparticle spectrum, which suggests that the experimental investigation of satellites could yield additional information beyond the usual studies of the band structure. In particular, a comparison to the homogeneous electron gas shows that the satellites are influenced by the crystal environment, although the crystal potential in sodium is weak. Moreover, the temperature dependence of the lattice constant is reflected in the position of the satellites. Details of the screening also play an important role; in particular, the contribution of transitions from 2 s and 2 p semicore levels influences the satellites, but not the quasiparticle. Moreover, inclusion of contributions to the screening beyond the random-phase approximation has an effect on the satellites. Finally, we elucidate the importance of the coupling of electrons and holes by comparing the results of the time-ordered and the retarded cumulant expansion approximations. Again, we find small but noticeable differences. Since all the small effects add up, our most advanced calculation yields a satellite position which is improved with respect to previous calculations by almost 1 eV. This stresses the fact that the calculation of satellites is much more delicate than the calculation of a quasiparticle band structure.

Ab initio phonon point defect scattering and thermal transport in graphene

DOE PAGES

Polanco, Carlos A.; Lindsay, Lucas R.

2018-01-04

Here, we study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitudemore » smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (~ω 0) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. In conclusion, this work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.« less

Deterministic composite nanophotonic lattices in large area for broadband applications

NASA Astrophysics Data System (ADS)

Xavier, Jolly; Probst, Jürgen; Becker, Christiane

2016-12-01

Exotic manipulation of the flow of photons in nanoengineered materials with an aperiodic distribution of nanostructures plays a key role in efficiency-enhanced broadband photonic and plasmonic technologies for spectrally tailorable integrated biosensing, nanostructured thin film solarcells, white light emitting diodes, novel plasmonic ensembles etc. Through a generic deterministic nanotechnological route here we show subwavelength-scale silicon (Si) nanostructures on nanoimprinted glass substrate in large area (4 cm2) with advanced functional features of aperiodic composite nanophotonic lattices. These nanophotonic aperiodic lattices have easily tailorable supercell tiles with well-defined and discrete lattice basis elements and they show rich Fourier spectra. The presented nanophotonic lattices are designed functionally akin to two-dimensional aperiodic composite lattices with unconventional flexibility- comprising periodic photonic crystals and/or in-plane photonic quasicrystals as pattern design subsystems. The fabricated composite lattice-structured Si nanostructures are comparatively analyzed with a range of nanophotonic structures with conventional lattice geometries of periodic, disordered random as well as in-plane quasicrystalline photonic lattices with comparable lattice parameters. As a proof of concept of compatibility with advanced bottom-up liquid phase crystallized (LPC) Si thin film fabrication, the experimental structural analysis is further extended to double-side-textured deterministic aperiodic lattice-structured 10 μm thick large area LPC Si film on nanoimprinted substrates.

Deterministic composite nanophotonic lattices in large area for broadband applications

PubMed Central

Xavier, Jolly; Probst, Jürgen; Becker, Christiane

2016-01-01

Exotic manipulation of the flow of photons in nanoengineered materials with an aperiodic distribution of nanostructures plays a key role in efficiency-enhanced broadband photonic and plasmonic technologies for spectrally tailorable integrated biosensing, nanostructured thin film solarcells, white light emitting diodes, novel plasmonic ensembles etc. Through a generic deterministic nanotechnological route here we show subwavelength-scale silicon (Si) nanostructures on nanoimprinted glass substrate in large area (4 cm2) with advanced functional features of aperiodic composite nanophotonic lattices. These nanophotonic aperiodic lattices have easily tailorable supercell tiles with well-defined and discrete lattice basis elements and they show rich Fourier spectra. The presented nanophotonic lattices are designed functionally akin to two-dimensional aperiodic composite lattices with unconventional flexibility- comprising periodic photonic crystals and/or in-plane photonic quasicrystals as pattern design subsystems. The fabricated composite lattice-structured Si nanostructures are comparatively analyzed with a range of nanophotonic structures with conventional lattice geometries of periodic, disordered random as well as in-plane quasicrystalline photonic lattices with comparable lattice parameters. As a proof of concept of compatibility with advanced bottom-up liquid phase crystallized (LPC) Si thin film fabrication, the experimental structural analysis is further extended to double-side-textured deterministic aperiodic lattice-structured 10 μm thick large area LPC Si film on nanoimprinted substrates. PMID:27941869

First Renormalized Parton Distribution Functions from Lattice QCD

NASA Astrophysics Data System (ADS)

Lin, Huey-Wen; LP3 Collaboration

2017-09-01

We present the first lattice-QCD results on the nonperturbatively renormalized parton distribution functions (PDFs). Using X.D. Ji's large-momentum effective theory (LaMET) framework, lattice-QCD hadron structure calculations are able to overcome the longstanding problem of determining the Bjorken- x dependence of PDFs. This has led to numerous additional theoretical works and exciting progress. In this talk, we will address a recent development that implements a step missing from prior lattice-QCD calculations: renormalization, its effects on the nucleon matrix elements, and the resultant changes to the calculated distributions.

The two gap transitions in Ge1 -xSnx : Effect of non-substitutional complex defects

NASA Astrophysics Data System (ADS)

Querales-Flores, J. D.; Ventura, C. I.; Fuhr, J. D.; Barrio, R. A.

2016-09-01

The existence of non-substitutional β-Sn defects in Ge1 -xSnx alloys was confirmed by emission channeling experiments [Decoster et al., Phys. Rev. B 81, 155204 (2010)], which established that, although most Sn enters substitutionally (α-Sn) in the Ge lattice, a second significant fraction corresponds to the Sn-vacancy defect complex in the split-vacancy configuration (β-Sn), in agreement with our previous theoretical study [Ventura et al., Phys. Rev. B 79, 155202 (2009)]. Here, we present the electronic structure calculations for Ge1 -xSnx , including the substitutional α-Sn as well as the non-substitutional β-Sn defects. To include the presence of the non-substitutional complex defects in the electronic structure calculation for this multi-orbital alloy problem, we extended the approach for the purely substitutional alloy by Jenkins and Dow [Phys. Rev. B 36, 7994 (1987)]. We employed an effective substitutional two-site cluster equivalent to the real non-substitutional β-Sn defect, which was determined by a Green's functions calculation. We then calculated the electronic structure of the effective alloy purely in terms of substitutional defects, embedding the effective substitutional clusters in the lattice. Our results describe the two transitions of the fundamental gap of Ge1 -xSnx as a function of the total Sn-concentration: namely, from an indirect to a direct gap, first, and the metallization transition at a higher x. They also highlight the role of β-Sn in the reduction of the concentration range, which corresponds to the direct-gap phase of this alloy of interest for the optoelectronics applications.

Quasi-periodic solutions to the hierarchy of four-component Toda lattices

NASA Astrophysics Data System (ADS)

Wei, Jiao; Geng, Xianguo; Zeng, Xin

2016-08-01

Starting from a discrete 3×3 matrix spectral problem, the hierarchy of four-component Toda lattices is derived by using the stationary discrete zero-curvature equation. Resorting to the characteristic polynomial of the Lax matrix for the hierarchy, we introduce a trigonal curve Km-2 of genus m - 2 and present the related Baker-Akhiezer function and meromorphic function on it. Asymptotic expansions for the Baker-Akhiezer function and meromorphic function are given near three infinite points on the trigonal curve, from which explicit quasi-periodic solutions for the hierarchy of four-component Toda lattices are obtained in terms of the Riemann theta function.

Origin of coloration in beetle scales: An optical and structural investigation

NASA Astrophysics Data System (ADS)

Nagi, Ramneet Kaur

In this thesis the origin of angle-independent yellowish-green coloration of the exoskeleton of a beetle was studied. The beetle chosen was a weevil with the Latin name Eupholus chevrolati. The origin of this weevil's coloration was investigated by optical and structural characterization techniques, including optical microscopy, scanning electron microscopy imaging and focused ion beam milling, combined with three-dimensional modeling and photonic band structure calculations. Furthermore, using color theory the pixel-like coloring of the weevil's exoskeleton was investigated and an interesting additive color mixing scheme was discovered. For optical studies, a microreflectance microscopy/spectroscopy set-up was optimized. This set-up allowed not only for imaging of individual colored exoskeleton domains with sizes ˜2-10 μm, but also for obtaining reflection spectra of these micrometer-sized domains. Spectra were analyzed in terms of reflection intensity and wavelength position and shape of the reflection features. To find the origin of these colored exoskeleton spots, a combination of focused ion beam milling and scanning electron microscopy imaging was employed. A three-dimensional photonic crystal in the form of a face-centered cubic lattice of ABC-stacked air cylinders in a biopolymeric cuticle matrix was discovered. Our photonic band structure calculations revealed the existence of different sets of stop-gaps for the lattice constant of 360, 380 and 400 nm in the main lattice directions, Gamma-L, Gamma-X, Gamma-U, Gamma-W and Gamma-K. In addition, scanning electron microscopy images were compared to the specific directional-cuts through the constructed face-centered cubic lattice-based model and the optical micrographs of individual domains to determine the photonic structure corresponding to the different lattice directions. The three-dimensional model revealed stop-gaps in the Gamma-L, Gamma-W and Gamma-K directions. Finally, the coloration of the weevil as perceived by an unaided human eye was represented (mathematically) on the xy-chromaticity diagram, based on XYZ color space developed by CIE (Commission Internationale de l'Eclairage), using the micro-reflectance spectroscopy measurements. The results confirmed the additive mixing of various colors produced by differently oriented photonic crystal domains present in the weevil's exoskeleton scales, as a reason for the angle-independent dull yellowish-green coloration of the weevil E. chevrolati.

An orthogonal oriented quadrature hexagonal image pyramid

NASA Technical Reports Server (NTRS)

Watson, Andrew B.; Ahumada, Albert J., Jr.

1987-01-01

An image pyramid has been developed with basis functions that are orthogonal, self-similar, and localized in space, spatial frequency, orientation, and phase. The pyramid operates on a hexagonal sample lattice. The set of seven basis functions consist of three even high-pass kernels, three odd high-pass kernels, and one low-pass kernel. The three even kernels are identified when rotated by 60 or 120 deg, and likewise for the odd. The seven basis functions occupy a point and a hexagon of six nearest neighbors on a hexagonal sample lattice. At the lowest level of the pyramid, the input lattice is the image sample lattice. At each higher level, the input lattice is provided by the low-pass coefficients computed at the previous level. At each level, the output is subsampled in such a way as to yield a new hexagonal lattice with a spacing sq rt 7 larger than the previous level, so that the number of coefficients is reduced by a factor of 7 at each level. The relationship between this image code and the processing architecture of the primate visual cortex is discussed.

Plasmonic reflectance anisotropy spectroscopy of metal nanoparticles on a semiconductor surface

NASA Astrophysics Data System (ADS)

Kosobukin, V. A.; Korotchenkov, A. V.

2016-12-01

A theory of plasmonic differential anisotropic reflection of light from nanoparticles located near the interface between media is developed. The model of a monolayer consisting of identical ellipsoidal metal particles occupying sites of a rectangular lattice is investigated. Effective plasmonic polarizabilities of nanoparticles in the layer are calculated self-consistently using the Green's function technique in the quasipoint dipole approximation. The local-field effect caused by anisotropic dipole plasmons of particles in the layer and their image dipoles is taken into account. The lately observed resonant reflectance anisotropy spectra of indium nanoclusters on InAs surface are explained by the difference between frequencies of plasmons with the orthogonal polarizations in the surface plane. The difference between the plasmon frequencies is attributed to anisotropy of the particles shape or/and the layer structure; the signs of frequency difference for the two types of anisotropy being different.

Strain-enhanced tunneling magnetoresistance in MgO magnetic tunnel junctions

PubMed Central

Loong, Li Ming; Qiu, Xuepeng; Neo, Zhi Peng; Deorani, Praveen; Wu, Yang; Bhatia, Charanjit S.; Saeys, Mark; Yang, Hyunsoo

2014-01-01

While the effects of lattice mismatch-induced strain, mechanical strain, as well as the intrinsic strain of thin films are sometimes detrimental, resulting in mechanical deformation and failure, strain can also be usefully harnessed for applications such as data storage, transistors, solar cells, and strain gauges, among other things. Here, we demonstrate that quantum transport across magnetic tunnel junctions (MTJs) can be significantly affected by the introduction of controllable mechanical strain, achieving an enhancement factor of ~2 in the experimental tunneling magnetoresistance (TMR) ratio. We further correlate this strain-enhanced TMR with coherent spin tunneling through the MgO barrier. Moreover, the strain-enhanced TMR is analyzed using non-equilibrium Green's function (NEGF) quantum transport calculations. Our results help elucidate the TMR mechanism at the atomic level and can provide a new way to enhance, as well as tune, the quantum properties in nanoscale materials and devices. PMID:25266219

Thermionic cooling devices based on resonant-tunneling AlGaAs/GaAs heterostructure.

PubMed

Bescond, M; Logoteta, D; Michelini, F; Cavassilas, N; Yan, T; Yangui, A; Lannoo, M; Hirakawa, K

2018-02-14

We study by means of full quantum simulations the operating principle and performance of a semiconductor heterostructure refrigerator combining resonant tunneling filtering and thermionic emission. Our model takes into account the coupling between the electric and thermal currents by self-consistently solving the transport equations within the non-equilibrium Green's function framework and the heat equation. We show that the device can achieve relatively high cooling power values, while in the considered implementation, the maximum lattice temperature drop is severely limited by the thermal conductivity of the constituting materials. In such an out-of-equilibrium structure, we then emphasize the significant deviation of the phonon temperature from its electronic counterpart which can vary over several hundred Kelvin. The interplay between those two temperatures and the impact on the electrochemical potential is also discussed. Finally, viable options toward an optimization of the device are proposed.

Non-Equilibrium Dynamics with Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Dong, Qiaoyuan

This work is motivated by the fact that the investigation of non-equilibrium phenomena in strongly correlated electron systems has developed into one of the most active and exciting branches of condensed matter physics as it provides rich new insights that could not be obtained from the study of equilibrium situations. However, a theoretical description of those phenomena is missing. Therefore, in this thesis, we develop a numerical method that can be used to study two minimal models--the Hubbard model and the Anderson impurity model with general parameter range and time dependence. We begin by introducing the theoretical framework and the general features of the Hubbard model. We then describe the dynamical mean field theory (DMFT), which was first invented by Georges in 1992. It provides a feasible way to approach strongly correlated electron systems and reduces the complexity of the calculations via a mapping of lattice models onto quantum impurity models subject to a self-consistency condition. We employ the non-equilibrium extension of DMFT and map the Hubbard model to the single impurity Anderson model (SIAM). Since the fundamental component of the DMFT method is a solver of the single impurity Anderson model, we continue with a description of the formalism to study the real-time dynamics of the impurity model staring at its thermal equilibrium state. We utilize the non-equilibrium strong-coupling perturbation theory and derive semi-analytical approximation methods such as the non-crossing approximation (NCA) and the one-crossing approximation (OCA). We then use the Quantum Monte-Carlo method (QMC) as a numerically exact method and present proper measurements of local observables, current and Green's functions. We perform simulations of the current after a quantum quench from equilibrium by rapidly applying a bias voltage in a wide range of initial temperatures. The current exhibits short equilibrium times and saturates upon the decrease of temperature at all times, indicating Kondo behavior both in the transient regime and in the steady state. However, this bare QMC solver suffers from a dynamical sign problem for long time propagations. To overcome the limitations of this bare treatment, we introduce the "Inchworm algorithm'', based on iteratively reusing the information obtained in previous steps to extend the propagation to longer times and stabilize the calculations. We show that this algorithm greatly reduces the required order for each simulation and re-scales the exponential challenge to quadratic in time. We introduce a method to compute Green's functions, spectral functions, and currents for inchworm Monte Carlo and show how systematic error assessments in real time can be obtained. We illustrate the capabilities of the algorithm with a study of the behavior of quantum impurities after an instantaneous voltage quench from a thermal equilibrium state. We conclude with the applications of the unbiased inchworm impurity solver to DMFT calculations. We employ the methods for a study of the one-band paramagnetic Hubbard model on the Bethe lattice in equilibrium, where the DMFT approximation becomes exact. We begin with a brief introduction of the Mott metal insulator phase diagram. We present the results of both real time Green's functions and spectral functions from our nonequilibrium calculations. We observe the metal-insulator crossover as the on-site interaction is increased and the formation of a quasi-particle peak as the temperature is lowered. We also illustrate the convergence of our algorithms in different aspects.

Studies of the underlying mechanisms for optical nonlinearities of blue phase liquid crystals (Presentation Recording)

NASA Astrophysics Data System (ADS)

Chen, Chun-Wei; Khoo, Iam Choon; Zhao, Shuo; Lin, Tsung-Hsien; Ho, Tsung-Jui

2015-10-01

We have investigated the mechanisms responsible for nonlinear optical processes occurring in azobenzene-doped blue phase liquid crystals (BPLC), which exhibit two thermodynamically stable BPs: BPI and BPII. In coherent two wave-mixing experiments, a slow (minutes) and a fast (few milliseconds) side diffractions are observed. The underlying mechanisms were disclosed by monitoring the dynamics of grating formation and relaxation as well as by some supplementary experiments. We found the photothermal indexing and dye/LC intermolecular torque leading to lattice distortion to be the dominant mechanisms for the observed nonlinear response in BPLC. Moreover, the response time of the nonlinear optical process varied with operating phase. The rise time of the thermal indexing process was in good agreement with our findings on the temperature dependence of BP refractive index: τ(ISO) > τ(BPI) > τ(BPII). The relaxation time of the torque-induced lattice distortion was analogue to its electrostriction counterpart: τ'(BPI) > τ'(BPII). In a separate experiment, lattice swelling with selective reflection of <110> direction changed from green to red was also observed. This was attributable to the isomerization-induced change in cholesteric pitch, which directly affects the lattice spacing. The phenomenon was confirmed by measuring the optical rotatory power of the BPLC.

Lattice vibrations in the Frenkel-Kontorova model. I. Phonon dispersion, number density, and energy

NASA Astrophysics Data System (ADS)

Meng, Qingping; Wu, Lijun; Welch, David O.; Zhu, Yimei

2015-06-01

We studied the lattice vibrations of two interpenetrating atomic sublattices via the Frenkel-Kontorova (FK) model of a linear chain of harmonically interacting atoms subjected to an on-site potential using the technique of thermodynamic Green's functions based on quantum field-theoretical methods. General expressions were deduced for the phonon frequency-wave-vector dispersion relations, number density, and energy of the FK model system. As the application of the theory, we investigated in detail cases of linear chains with various periods of the on-site potential of the FK model. Some unusual but interesting features for different amplitudes of the on-site potential of the FK model are discussed. In the commensurate structure, the phonon spectrum always starts at a finite frequency, and the gaps of the spectrum are true ones with a zero density of modes. In the incommensurate structure, the phonon spectrum starts from zero frequency, but at a nonzero wave vector; there are some modes inside these gap regions, but their density is very low. In our approximation, the energy of a higher-order commensurate state of the one-dimensional system at a finite temperature may become indefinitely close to the energy of an incommensurate state. This finding implies that the higher-order incommensurate-commensurate transitions are continuous ones and that the phase transition may exhibit a "devil's staircase" behavior at a finite temperature.

Structural and dynamical properties of Bridgman-grown CdSexTe1-x (0

NASA Astrophysics Data System (ADS)

Talwar, Devki N.; Feng, Zhe Chuan; Lee, Jyh-Fu; Becla, P.

2013-04-01

Measurements of the Raman scattering and extended x-ray-absorption fine-structure (EXAFS) spectroscopy are reported on a series of Bridgman-grown zinc-blende CdTe1-xSex (0.35 ≥ x > 0.05) ternary alloys to empathize their lattice dynamical and structural properties. Low-temperature Raman spectra have revealed the classic CdTe-like (TO1, LO1) and CdSe-like (TO2, LO2) pairs of optical phonons. The composition-dependent peak positions of the LO2 modes exhibited shifts towards the higher-energy side, while those of the LO1 phonon frequencies have unveiled the slight redshifts. Detailed analyses of EXAFS data by using the first-principles bond orbital model have enabled us to estimate both the lattice relaxations and nearest-neighbor radial force constants around the Se/Te atoms in the CdTe/CdSe matrix. These results are methodically integrated in the “average t-matrix” formalism within the Green's-function theory for defining the impurity perturbations to comprehend the composition-dependent optical phonons in CdTe1-xSex alloys. Based on our comprehensive calculations of impurity modes in the low-composition regime x→ 0, we have assigned the weak phonon feature observed near ˜175 cm-1 in the low-temperature infrared reflectivity spectroscopy study to a SeTe localized vibrational mode.

Quantum phase transition in strongly correlated systems

NASA Astrophysics Data System (ADS)

Jiang, Longhua

In this thesis, we investigated the strongly correlated phenomena in bilayer quantum Hall effect, inhomogeneous superconductivity and Boson Hubbard model. Bilayer quantum Hall system is studied in chapter 2. By using the Composite Boson (CB) theory developed by J. Ye, we derive the ground state, quasihole and a quasihole-pair wave functions from the CB theory and its dual action. We find that the ground state wave function is the product of two parts, one in the charge sector which is the well known Halperin's (111) wave function and the other in the spin sector which is non-trivial at any finite d due to the gapless mode. So the total groundstate wave function differs from the well known (111) wave function at any finite d. In addition to commonly known multiplicative factors, the quasihole and quasihole-pair wave functions also contain non-trivial normalization factors multiplying the correct ground state wave function. Then we continue to study the quantum phase transition from the excitonic superfluid (ESF) to a possible pseudo-spin density wave (PSDW) at some intermediate distances driven by the magneto-roton minimum collapsing at a finite wavevector. We analyze the properties of the PSDW and explicitly show that a square lattice is the favored lattice. We suggest that correlated hopping of vacancies in the active and passive layers in the PSDW state leads to very large and temperature-dependent drag, consistent with the experimental data. Comparisons with previous microscopic numerical calculations are made. Further experimental implications are given. In chapter 3, we investigate inhomogeneous superconductivity. Starting from the Ginzburg-Landau free energy describing the normal state to Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state transition, we evaluate the free energy of seven most common lattice structures: stripe, square, triangular, Simple Cubic (SC), Face centered Cubic (FCC), Body centered Cubic (BCC) and Quasicrystal (QC). We find that the stripe phase, which is the original LO state, is the most stable phase. This result may be relevant to the detection of the FFLO state in some heavy fermion compounds and the pairing lattice structure of fermions with unequal populations on the BCS side of the Feshbach resonance in ultra-cold atoms. In chapter 4, the Boson Hubbard model is studied by duality transformation. Interacting bosons at filling factor f = p/q hopping on a lattice can be mapped to interacting vortices hopping on the dual lattice subject to a fluctuating dual " magnetic field" whose average strength through a dual plaquette is equal to the boson density f = p/q. So the kinetic term of the vortices is the same as the Hofstadter problem of electrons moving in a lattice in the presence of f = p/q flux per plaquette. Motivated by this mapping, we study the Hofstadter bands of vortices hopping in the presence of magnetic flux f = p/q per plaquette on the 5 most common bipartite and frustrated lattices namely square, honeycomb, triangular, dice and kagome lattices. We count the total number of bands and determine the number of minima in the lowest band and their locations. We also numerically calculate the bandwidths of the lowest Hofstadter bands in these lattices, which directly measure the mobility of the dual vortices. The less mobile the dual vortices are, the more likely the bosons are in a superfluid state. We find that, except for the kagome lattice at odd q, they all satisfy the exponential decay law W = Ae-cq even at the smallest q. At given q, the bandwidth W decreases in the order: triangle, square and honeycomb lattice. This indicates that the domain of the superfluid state of the original bosons increases in the order of the corresponding direct lattices: honeycome, square and triangular. When q = 2, we find that the lowest Hofstadter band is completely flat for both kagome and dice lattices. There is a gap on the kagome lattice, but no gap on dice lattice. This indicates that the boson ground state at half filling with nearest neighbor hopping on kagome lattice is always a superfluid state. The superfluid state remains stable slightly away from half filling. Our results show that the behaviors of bosons at or near half filling on kagome lattice are quite distinct from those on square, honeycomb and triangular lattices studied previously.

Thermal modifications of charmonia and bottomonia from spatial correlation functions

NASA Astrophysics Data System (ADS)

Ding, Heng-Tong; Kaczmarek, Olaf; Kruse, Anna-lena; Mukherjee, Swagato; Ohno, Hiroshi; Sandmeyer, Hauke; Shu, Hai-Tao

2018-03-01

We present our study on the thermal modifications of charmonia and bottomonia from spatial correlation functions at zero and nonzero momenta in quenched QCD. To accommodate the heavy quarks on the lattice we performed simulations on very fine lattices at a fixed beta value corresponding to a lattice spacing a-1 = 22:8 GeV on 1923×32, 1923 × 48, 1923 × 56, 1923 × 64 and 1923 × 96 lattices using clover-improved Wilson fermions. These lattices correspond to temperatures of 2.25Tc, 1.50Tc, 1.25Tc, 1.10Tc and 0.75Tc. To increase the signal to noise ratio in the axial-vector and scalar channels we used multi-sources for the measurement of spatial correlation functions. By investigating on the differences between spatial and temporal correlators as well as the temperature dependence of screening masses we will discuss the thermal effects in different channels of quarkonium states. Besides this the dispersion relation of the screening mass at different momenta is also discussed.

Recurrence of random walks with long-range steps generated by fractional Laplacian matrices on regular networks and simple cubic lattices

NASA Astrophysics Data System (ADS)

Michelitsch, T. M.; Collet, B. A.; Riascos, A. P.; Nowakowski, A. F.; Nicolleau, F. C. G. A.

2017-12-01

We analyze a Markovian random walk strategy on undirected regular networks involving power matrix functions of the type L\\frac{α{2}} where L indicates a ‘simple’ Laplacian matrix. We refer to such walks as ‘fractional random walks’ with admissible interval 0<α ≤slant 2 . We deduce probability-generating functions (network Green’s functions) for the fractional random walk. From these analytical results we establish a generalization of Polya’s recurrence theorem for fractional random walks on d-dimensional infinite lattices: The fractional random walk is transient for dimensions d > α (recurrent for d≤slantα ) of the lattice. As a consequence, for 0<α< 1 the fractional random walk is transient for all lattice dimensions d=1, 2, .. and in the range 1≤slantα < 2 for dimensions d≥slant 2 . Finally, for α=2 , Polya’s classical recurrence theorem is recovered, namely the walk is transient only for lattice dimensions d≥slant 3 . The generalization of Polya’s recurrence theorem remains valid for the class of random walks with Lévy flight asymptotics for long-range steps. We also analyze the mean first passage probabilities, mean residence times, mean first passage times and global mean first passage times (Kemeny constant) for the fractional random walk. For an infinite 1D lattice (infinite ring) we obtain for the transient regime 0<α<1 closed form expressions for the fractional lattice Green’s function matrix containing the escape and ever passage probabilities. The ever passage probabilities (fractional lattice Green’s functions) in the transient regime fulfil Riesz potential power law decay asymptotic behavior for nodes far from the departure node. The non-locality of the fractional random walk is generated by the non-diagonality of the fractional Laplacian matrix with Lévy-type heavy tailed inverse power law decay for the probability of long-range moves. This non-local and asymptotic behavior of the fractional random walk introduces small-world properties with the emergence of Lévy flights on large (infinite) lattices.

Stochastic reconstructions of spectral functions: Application to lattice QCD

NASA Astrophysics Data System (ADS)

Ding, H.-T.; Kaczmarek, O.; Mukherjee, Swagato; Ohno, H.; Shu, H.-T.

2018-05-01

We present a detailed study of the applications of two stochastic approaches, stochastic optimization method (SOM) and stochastic analytical inference (SAI), to extract spectral functions from Euclidean correlation functions. SOM has the advantage that it does not require prior information. On the other hand, SAI is a more generalized method based on Bayesian inference. Under mean field approximation SAI reduces to the often-used maximum entropy method (MEM) and for a specific choice of the prior SAI becomes equivalent to SOM. To test the applicability of these two stochastic methods to lattice QCD, firstly, we apply these methods to various reasonably chosen model correlation functions and present detailed comparisons of the reconstructed spectral functions obtained from SOM, SAI and MEM. Next, we present similar studies for charmonia correlation functions obtained from lattice QCD computations using clover-improved Wilson fermions on large, fine, isotropic lattices at 0.75 and 1.5 Tc, Tc being the deconfinement transition temperature of a pure gluon plasma. We find that SAI and SOM give consistent results to MEM at these two temperatures.

LATTICE: The Lower ATmosphere-Thermosphere-Ionosphere Coupling Experiment

NASA Astrophysics Data System (ADS)

Mlynczak, M. G.; Yee, J. H.

2017-12-01

We present the Lower Atmosphere-Thermosphere-Ionosphere Coupling Experiment (LATTICE), which is a candidate mission for proposal to a future NASA Announcement of Opportunity. LATTICE will make the first consistent measurements of global kinetic temperature from the tropopause up to at least 160 km, along with global vector winds from 100 to 160 km at all local times. LATTICE thus provides, for the first time, a consistent picture of the coupling of the terrestrial lower atmosphere to the thermosphere-ionosphere system, which is a major scientific goal outlined in the 2012 Heliophysics Decadal Survey. The core instruments on LATTICE are the Terahertz Limb Sounder (TLS) and the Sounding of the Atmosphere using Broadband Emission Radiometry-II (SABER-II) instrument. The TLS instrument measures the 147 µm (2.04 THz) fine structure line of atomic oxygen. From these measurements TLS will provide kinetic temperature, atomic oxygen density, and vector wind from 100 to at least 160 km altitude. SABER-II is an infrared radiometer and is optically identical to the legacy SABER instrument on the current TIMED satellite. SABER-II is half the mass, half the power, and one-third the volume of the legacy instrument, and expects the same radiometric performance. SABER-II will again measure kinetic temperature from 15 to 110 km and will make measurements of key parameters in the thermosphere-ionosphere system including NO+, the green line and red line emissions, as well as continuing legacy measurements of ozone, water vapor, atomic oxygen, and atomic hydrogen in the mesosphere and lower thermosphere. We will describe the LATTICE mission in detail including other potential instruments for diagnosing thermospheric composition and high latitude energy inputs, and for measuring solar ultraviolet irradiance.

Heavy-impurity resonance, hybridization, and phonon spectral functions in Fe 1-xM xSi, M=Ir,Os

DOE PAGES

Delaire, O.; Al-Qasir, Iyad I.; May, Andrew F.; ...

2015-03-31

The vibrational behavior of heavy substitutional impurities (M=Ir,Os) in Fe 1-xM xSi (x = 0, 0.02, 0.04, 0.1) was investigated with a combination of inelastic neutron scattering (INS), transport measurements, and first-principles simulations. In this paper, our INS measurements on single-crystals mapped the four-dimensional dynamical structure factor, S(Q;E), for several compositions and temperatures. Our results show that both Ir and Os impurities lead to the formation of a weakly dispersive resonance vibrational mode, in the energy range of the acoustic phonon dispersions of the FeSi host. We also show that Ir doping, which introduces free carriers and increases electron-phonon coupling,more » leads to softened interatomic force-constants compared to doping with Os, which is isoelectronic to Fe. We analyze the phonon S(Q,E) from INS through a Green's function model incorporating the phonon self-energy based on first-principles density functional theory (DFT) simulations. Calculations of the quasiparticle spectral functions in the doped system reveal the hybridization between the resonance and the acoustic phonon modes. Finally, our results demonstrate a strong interaction of the host acoustic dispersions with the resonance mode, likely leading to the large observed suppression in lattice thermal conductivity.« less

Lattice QCD exploration of parton pseudo-distribution functions

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

Orginos, Kostas; Radyushkin, Anatoly; Karpie, Joseph

Here, we demonstrate a new method of extracting parton distributions from lattice calculations. The starting idea is to treat the generic equal-time matrix elementmore » $${\\cal M} (Pz_3, z_3^2)$$ as a function of the Ioffe time $$\

Lattice QCD exploration of parton pseudo-distribution functions

DOE PAGES

Orginos, Kostas; Radyushkin, Anatoly; Karpie, Joseph; ...

2017-11-08

Here, we demonstrate a new method of extracting parton distributions from lattice calculations. The starting idea is to treat the generic equal-time matrix elementmore » $${\\cal M} (Pz_3, z_3^2)$$ as a function of the Ioffe time $$\

Diazonium functionalized graphene: microstructure, electric, and magnetic properties.

PubMed

Huang, Ping; Jing, Long; Zhu, Huarui; Gao, Xueyun

2013-01-15

The unique honeycomb lattice structure of graphene gives rise to its outstanding electronic properties such as ultrahigh carrier mobility, ballistic transport, and more. However, a crucial obstacle to its use in the electronics industry is its lack of an energy bandgap. A covalent chemistry strategy could overcome this problem, and would have the benefits of being highly controllable and stable in the ambient environment. One possible approach is aryl diazonium functionalization. In this Account, we investigate the micromolecular/lattice structure, electronic structure, and electron-transport properties of nitrophenyl-diazonium-functionalized graphene. We find that nitrophenyl groups mainly adopt random and inhomogeneous configurations on the graphene basal plane, and that their bonding with graphene carbon atoms leads to slight elongation of the graphene lattice spacing. By contrast, hydrogenated graphene has a compressed lattice. Low levels of functionalization suppressed the electric conductivity of the resulting functionalized graphene, while highly functionalized graphene showed the opposite effect. This difference arises from the competition between the charge transfer effect and the scattering enhancement effect introduced by nitrophenyl groups bonding with graphene carbon atoms. Detailed electron transport measurements revealed that the nitrophenyl diazonium functionalization locally breaks the symmetry of graphene lattice, which leads to an increase in the density of state near the Fermi level, thus increasing the carrier density. On the other hand, the bonded nitrophenyl groups act as scattering centers, lowering the mean free path of the charge carriers and suppressing the carrier mobility. In rare cases, we observed ordered configurations of nitrophenyl groups in local domains on graphene flakes due to fluctuations in the reaction processes. We describe one example of such a superlattice, with a lattice constant nearly twice of that of pristine graphene. We performed comprehensive theoretical calculations to investigate the lattice and the electronic structure of the superlattice structure. Our results reveal that it is a thermodynamically stable, spin-polarized semiconductor with a bandgap of ∼0.5 eV. Our results demonstrate the possibility of controlling graphene's electronic properties using aryl diazonium functionalization. Asymmetric addition of aryl groups to different sublattices of graphene is a promising approach for producing ferromagnetic, semiconductive graphene, which will have broad applications in the electronic industry.

DNA-linked NanoParticle Lattices with Diamond Symmetry: Stability, Shape and Optical Properties

NASA Astrophysics Data System (ADS)

Emamy, Hamed; Tkachenko, Alexei; Gang, Oleg; Starr, Francis

The linking of nanoparticles (NP) by DNA has been proven to be an effective means to create NP lattices with specific order. Lattices with diamond symmetry are predicted to offer novel photonic properties, but self-assembly of such lattices has proven to be challenging due to the low packing fraction, sensitivity to bond orientation, and local heterogeneity. Recently, we reported an approach to create diamond NP lattices based on the association between anisotropic particles with well-defined tetravalent DNA binding topology and isotropically functionalized NP. Here, we use molecular dynamics simulations to evaluate the Gibbs free energy of these lattices, and thereby determine the stability of these lattices as a function of NP size and DNA stiffness. We also predict the equilibrium shape for the cubic diamond crystallite using the Wulff construction method. Specifically, we predict the equilibrium shape using the surface energy for different crystallographic planes. We evaluate surface energy directly form molecular dynamics simulation, which we correlate with theoretical estimates from the expected number of broken DNA bonds along a facet. Furthermore we study the optical properties of this structure, e.g optical bandgap.

Quasi-periodic solutions of the Belov-Chaltikian lattice hierarchy

NASA Astrophysics Data System (ADS)

Geng, Xianguo; Zeng, Xin

Utilizing the characteristic polynomial of Lax matrix for the Belov-Chaltikian (BC) lattice hierarchy associated with a 3 × 3 discrete matrix spectral problem, we introduce a trigonal curve with three infinite points, from which we establish the associated Dubrovin-type equations. The essential properties of the Baker-Akhiezer function and the meromorphic function are discussed, that include their asymptotic behavior near three infinite points on the trigonal curve and the divisor of the meromorphic function. The Abel map is introduced to straighten out the continuous flow and the discrete flow in the Jacobian variety, from which the quasi-periodic solutions of the entire BC lattice hierarchy are obtained in terms of the Riemann theta function.

Spectral properties of four-time fermionic Green's functions

DOE PAGES

Shvaika, A. M.

2016-09-01

The spectral relations for the four-time fermionic Green's functions are derived in the most general case. The terms which correspond to the zero-frequency anomalies, known before only for the bosonic Green's functions, are separated and their connection with the second cumulants of the Boltzmann distribution function is elucidated. Furthermore, the high-frequency expansions of the four-time fermionic Green's functions are provided for different directions in the frequency space.

Spectral properties of four-time fermionic Green's functions

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

Shvaika, A. M.

The spectral relations for the four-time fermionic Green's functions are derived in the most general case. The terms which correspond to the zero-frequency anomalies, known before only for the bosonic Green's functions, are separated and their connection with the second cumulants of the Boltzmann distribution function is elucidated. Furthermore, the high-frequency expansions of the four-time fermionic Green's functions are provided for different directions in the frequency space.

Perturbative matching of continuum and lattice quasi-distributions

NASA Astrophysics Data System (ADS)

Ishikawa, Tomomi

2018-03-01

Matching of the quasi parton distribution functions between continuum and lattice is addressed using lattice perturbation theory specifically withWilson-type fermions. The matching is done for nonlocal quark bilinear operators with a straightWilson line in a spatial direction. We also investigate operator mixing in the renormalization and possible O(a) operators for the nonlocal operators based on a symmetry argument on lattice.

Dual number algebra method for Green's function derivatives in 3D magneto-electro-elasticity

NASA Astrophysics Data System (ADS)

Dziatkiewicz, Grzegorz

2018-01-01

The Green functions are the basic elements of the boundary element method. To obtain the boundary integral formulation the Green function and its derivative should be known for the considered differential operator. Today the interesting group of materials are electronic composites. The special case of the electronic composite is the magnetoelectroelastic continuum. The mentioned continuum is a model of the piezoelectric-piezomagnetic composites. The anisotropy of their physical properties makes the problem of Green's function determination very difficult. For that reason Green's functions for the magnetoelectroelastic continuum are not known in the closed form and numerical methods should be applied to determine such Green's functions. These means that the problem of the accurate and simply determination of Green's function derivatives is even harder. Therefore in the present work the dual number algebra method is applied to calculate numerically the derivatives of 3D Green's functions for the magnetoelectroelastic materials. The introduced method is independent on the step size and it can be treated as a special case of the automatic differentiation method. Therefore, the dual number algebra method can be applied as a tool for checking the accuracy of the well-known finite difference schemes.

Surface Green's function of a piezoelectric half-space.

PubMed

Laude, Vincent; Jerez-Hanckes, Carlos F; Ballandras, Sylvain

2006-02-01

The computation of the two-dimensional harmonic spatial-domain Green's function at the surface of a piezoelectric half-space is discussed. Starting from the known form of the Green's function expressed in the spectral domain, the singular contributions are isolated and treated separately. It is found that the surface acoustic wave contributions (i.e., poles in the spectral Green's function) give rise to an anisotropic generalization of the Hankel function H0(2), the spatial Green's function for the scalar two-dimensional wave equation. The asymptotic behavior at infinity and at the origin (for the electrostatic contribution) also are explicitly treated. The remaining nonsingular part of the spectral Green's function is obtained numerically by a combination of fast Fourier transform and quadrature. Illustrations are given in the case of a substrate of Y-cut lithium niobate.

Mechanical parameters of strontium doped hydroxyapatite sintered using microwave and conventional methods.

PubMed

Curran, Declan J; Fleming, Thomas J; Towler, Mark R; Hampshire, Stuart

2011-11-01

The effects of ion substitution in hydroxyapatite (HA) on crystal structure and lattice stability is investigated in the green state and post sintering. The effects of ion incorporation on the biaxial flexural strength and hardness are also investigated. Sintering is carried out at 1200 °C using comparative conventional and microwave regimes. Post sintering, the effects of ion incorporation manifest as an increase in the lattice d-spacings and a reduction of the crystallite size. Some HA decomposition occurs with β-TCP stabilisation in conventional sintering (CS), but this phase is destabilised during microwave sintering (MS), generating α-TCP. Conventional sintering (CS) allows higher densification in the undoped samples. Overall, for the Sr-doped compositions, the MS samples retain higher amounts of HA and experience higher density levels compared to the CS samples. Published by Elsevier Ltd.

LATTICE/hor ellipsis/a beam transport program

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

Staples, J.

1987-06-01

LATTICE is a computer program that calculates the first order characteristics of synchrotrons and beam transport systems. The program uses matrix algebra to calculate the propagation of the betatron (Twiss) parameters along a beam line. The program draws on ideas from several older programs, notably Transport and Synch, adds many new ones and incorporates them into an interactive, user-friendly program. LATTICE will calculate the matched functions of a synchrotron lattice and display them in a number of ways, including a high resolution Tektronix graphics display. An optimizer is included to adjust selected element parameters so the beam meets a setmore » of constraints. LATTICE is a first order program, but the effect of sextupoles on the chromaticity of a synchrotron lattice is included, and the optimizer will set the sextupole strengths for zero chromaticity. The program will also calculate the characteristics of beam transport systems. In this mode, the beam parameters, defined at the start of the transport line, are propagated through to the end. LATTICE has two distinct modes: the lattice mode which finds the matched functions of a synchrotron, and the transport mode which propagates a predefined beam through a beam line. However, each mode can be used for either type of problem: the transport mode may be used to calculate an insertion for a synchrotron lattice, and the lattice mode may be used to calculate the characteristics of a long periodic beam transport system.« less

Density functional calculation of activation energies for lattice and grain boundary diffusion in alumina

NASA Astrophysics Data System (ADS)

Lei, Yinkai; Gong, Yu; Duan, Zhiyao; Wang, Guofeng

2013-06-01

To acquire knowledge on the lattice and grain boundary diffusion processes in alumina, we have determined the activation energies of elementary O and Al diffusive jumps in the bulk crystal, Σ3(0001) grain boundaries, and Σ3(101¯0) grain boundaries of α-Al2O3 using the first-principles density functional theory method. Specifically, we calculated the activation energies for four elementary jumps of both O and Al lattice diffusion in alumina. It was predicted that the activation energy of O lattice diffusion varied from 3.58 to 5.03 eV, while the activation energy of Al lattice diffusion ranged from 1.80 to 3.17 eV. As compared with experimental measurements, the theoretical predictions of the activation energy for lattice diffusion were lower and thus implied that there might be other high-energy diffusive jumps in the experimental alumina samples. Moreover, our results suggested that the Al lattice diffusion was faster than the O lattice diffusion in alumina, in agreement with experiment observations. Furthermore, it was found from our calculations for α-Al2O3 that the activation energies of O and Al grain boundary diffusion in the high-energy Σ3(0001) grain boundaries were significantly lower than those of the lattice diffusion. In contrast, the activation energies of O and Al grain boundary diffusion in the low-energy Σ3(101¯0) grain boundaries could be even higher than those of the lattice diffusion.

Weight-lattice discretization of Weyl-orbit functions

NASA Astrophysics Data System (ADS)

Hrivnák, Jiří; Walton, Mark A.

2016-08-01

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 and 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.

Photoluminescence and structural characteristics of CdS nanoclusters synthesized by hydrothermal microemulsion

NASA Astrophysics Data System (ADS)

Liu, Bing; Xu, G. Q.; Gan, L. M.; Chew, C. H.; Li, W. S.; Shen, Z. X.

2001-01-01

Spherical and uniform CdS nanoclusters were synthesized by hydrothermal microemulsion. The reaction of Cd2+ ions with S2- ions generated from the decomposition of thioacetamide proceeded in water microdroplets. The mean diameter of the CdS nanoclusters can be varied from 20 to 80 nm by increasing the reaction temperature from 30 to 120 °C. XRD results indicate that the resulting CdS nanoclusters have a reduced and distorted hexagonal lattice compared to bulk materials. Two intense luminescence bands, i.e., green and red, were observed to coexist in the CdS nanoclusters. Their peak positions and relative intensities were found to be sensitive to the size and structure of nanoclusters. These emissions are attributed to surface defects (green emission) and the Cd-Cl composite vacancies (red emission).

Array of nanoparticles coupling with quantum-dot: Lattice plasmon quantum features

NASA Astrophysics Data System (ADS)

Salmanogli, Ahmad; Gecim, H. Selcuk

2018-06-01

In this study, we analyze the interaction of lattice plasmon with quantum-dot in order to mainly examine the quantum features of the lattice plasmon containing the photonic/plasmonic properties. Despite optical properties of the localized plasmon, the lattice plasmon severely depends on the array geometry, which may influence its quantum features such as uncertainty and the second-order correlation function. To investigate this interaction, we consider a closed system containing an array of the plasmonic nanoparticles and quantum-dot. We analyze this system with full quantum theory by which the array electric far field is quantized and the strength coupling of the quantum-dot array is analytically calculated. Moreover, the system's dynamics are evaluated and studied via the Heisenberg-Langevin equations to attain the system optical modes. We also analytically examine the Purcell factor, which shows the effect of the lattice plasmon on the quantum-dot spontaneous emission. Finally, the lattice plasmon uncertainty and its time evolution of the second-order correlation function at different spatial points are examined. These parameters are dramatically affected by the retarded field effect of the array nanoparticles. We found a severe quantum fluctuation at points where the lattice plasmon occurs, suggesting that the lattice plasmon photons are correlated.

Electronic spectrum of trilayer graphene

NASA Astrophysics Data System (ADS)

Kumar, S.; Ajay

2014-08-01

Present work deals with the analysis of the single particle electronic spectral function in trilayer (ABC-, ABA- and AAA-stacked) graphene. Tight binding Hamiltonian containing intralayer nearest-neighbor and next-nearest neighbor hopping along-with the interlayer coupling parameter within two triangular sub-lattice approach for trilayer graphene has been employed. The expression of single particle spectral functions A(kw) is obtained within mean-field Green's function equations of motion approach. Spectral function at Γ, M and K points of the Brillouin zone has been numerically computed. It is pointed out that the nature of electronic states at different points of Brillouin zone is found to be influenced by stacking order and Coulomb interactions. At Γ and M points, a trilayer splitting is predicted while at K point a bilayer splitting effect is observed due to crossing of two bands (at K point). Interlayer coupling ( t_{ bot } ) is found to be responsible for the splitting of quasi-particle peaks at each point of Brillouin zone. The influence of t_{ bot } in trilayer graphene is prominent for AAA-stacking compared to ABC- and ABA-stacking. On the other hand, onsite Coulomb interaction reduces the trilayer splitting effect into bilayer splitting at Γ and M points of Brillouin zone and bilayer splitting into single peak spectral function at K point with a shifting of the peak away from Fermi level.

Charge dynamics of the antiferromagnetically ordered Mott insulator

NASA Astrophysics Data System (ADS)

Han, Xing-Jie; Liu, Yu; Liu, Zhi-Yuan; Li, Xin; Chen, Jing; Liao, Hai-Jun; Xie, Zhi-Yuan; Normand, B.; Xiang, Tao

2016-10-01

We introduce a slave-fermion formulation in which to study the charge dynamics of the half-filled Hubbard model on the square lattice. In this description, the charge degrees of freedom are represented by fermionic holons and doublons and the Mott-insulating characteristics of the ground state are the consequence of holon-doublon bound-state formation. The bosonic spin degrees of freedom are described by the antiferromagnetic Heisenberg model, yielding long-ranged (Néel) magnetic order at zero temperature. Within this framework and in the self-consistent Born approximation, we perform systematic calculations of the average double occupancy, the electronic density of states, the spectral function and the optical conductivity. Qualitatively, our method reproduces the lower and upper Hubbard bands, the spectral-weight transfer into a coherent quasiparticle band at their lower edges and the renormalisation of the Mott gap, which is associated with holon-doublon binding, due to the interactions of both quasiparticle species with the magnons. The zeros of the Green function at the chemical potential give the Luttinger volume, the poles of the self-energy reflect the underlying quasiparticle dispersion with a spin-renormalised hopping parameter and the optical gap is directly related to the Mott gap. Quantitatively, the square-lattice Hubbard model is one of the best-characterised problems in correlated condensed matter and many numerical calculations, all with different strengths and weaknesses, exist with which to benchmark our approach. From the semi-quantitative accuracy of our results for all but the weakest interaction strengths, we conclude that a self-consistent treatment of the spin-fluctuation effects on the charge degrees of freedom captures all the essential physics of the antiferromagnetic Mott-Hubbard insulator. We remark in addition that an analytical approximation with these properties serves a vital function in developing a full understanding of the fundamental physics of the Mott state, both in the antiferromagnetic insulator and at finite temperatures and dopings.

A single-sided homogeneous Green's function representation for holographic imaging, inverse scattering, time-reversal acoustics and interferometric Green's function retrieval

NASA Astrophysics Data System (ADS)

Wapenaar, Kees; Thorbecke, Jan; van der Neut, Joost

2016-04-01

Green's theorem plays a fundamental role in a diverse range of wavefield imaging applications, such as holographic imaging, inverse scattering, time-reversal acoustics and interferometric Green's function retrieval. In many of those applications, the homogeneous Green's function (i.e. the Green's function of the wave equation without a singularity on the right-hand side) is represented by a closed boundary integral. In practical applications, sources and/or receivers are usually present only on an open surface, which implies that a significant part of the closed boundary integral is by necessity ignored. Here we derive a homogeneous Green's function representation for the common situation that sources and/or receivers are present on an open surface only. We modify the integrand in such a way that it vanishes on the part of the boundary where no sources and receivers are present. As a consequence, the remaining integral along the open surface is an accurate single-sided representation of the homogeneous Green's function. This single-sided representation accounts for all orders of multiple scattering. The new representation significantly improves the aforementioned wavefield imaging applications, particularly in situations where the first-order scattering approximation breaks down.

Lattice Boltzmann model capable of mesoscopic vorticity computation

NASA Astrophysics Data System (ADS)

Peng, Cheng; Guo, Zhaoli; Wang, Lian-Ping

2017-11-01

It is well known that standard lattice Boltzmann (LB) models allow the strain-rate components to be computed mesoscopically (i.e., through the local particle distributions) and as such possess a second-order accuracy in strain rate. This is one of the appealing features of the lattice Boltzmann method (LBM) which is of only second-order accuracy in hydrodynamic velocity itself. However, no known LB model can provide the same quality for vorticity and pressure gradients. In this paper, we design a multiple-relaxation time LB model on a three-dimensional 27-discrete-velocity (D3Q27) lattice. A detailed Chapman-Enskog analysis is presented to illustrate all the necessary constraints in reproducing the isothermal Navier-Stokes equations. The remaining degrees of freedom are carefully analyzed to derive a model that accommodates mesoscopic computation of all the velocity and pressure gradients from the nonequilibrium moments. This way of vorticity calculation naturally ensures a second-order accuracy, which is also proven through an asymptotic analysis. We thus show, with enough degrees of freedom and appropriate modifications, the mesoscopic vorticity computation can be achieved in LBM. The resulting model is then validated in simulations of a three-dimensional decaying Taylor-Green flow, a lid-driven cavity flow, and a uniform flow passing a fixed sphere. Furthermore, it is shown that the mesoscopic vorticity computation can be realized even with single relaxation parameter.

Three-point Green functions in the odd sector of QCD

NASA Astrophysics Data System (ADS)

Kadavý, T.; Kampf, K.; Novotný, J.

2016-11-01

A review of familiar results of the three-point Green functions of currents in the odd-intrinsic parity sector of QCD is presented. Such Green functions include very well-known examples of VVP, VAS or AAP correlators. We also shortly present some of the new results for VVA and AAA Green functions with a discussion of their high-energy behaviour and its relation to the QCD condensates.

New approach to canonical partition functions computation in Nf=2 lattice QCD at finite baryon density

NASA Astrophysics Data System (ADS)

Bornyakov, V. G.; Boyda, D. L.; Goy, V. A.; Molochkov, A. V.; Nakamura, Atsushi; Nikolaev, A. A.; Zakharov, V. I.

2017-05-01

We propose and test a new approach to computation of canonical partition functions in lattice QCD at finite density. We suggest a few steps procedure. We first compute numerically the quark number density for imaginary chemical potential i μq I . Then we restore the grand canonical partition function for imaginary chemical potential using the fitting procedure for the quark number density. Finally we compute the canonical partition functions using high precision numerical Fourier transformation. Additionally we compute the canonical partition functions using the known method of the hopping parameter expansion and compare results obtained by two methods in the deconfining as well as in the confining phases. The agreement between two methods indicates the validity of the new method. Our numerical results are obtained in two flavor lattice QCD with clover improved Wilson fermions.

Charge Compensation and Electrostatic Transferability in Three Entropy Stabilized Oxides: Results from Density Functional Theory Calculations

DTIC Science & Technology

2016-09-06

displacements from ideal lattice sites, along with reduction of a few Co and Ni cations. Addition of Li to J14 reduces the lattice constant, consistent...associated with the atoms as well as in displacements of atoms from their ideal lattice sites. II. SYNTHESIS OF THE J141Sc COMPOSITION Berardan et al...Plotted in Figure 6 are the average atom displacements for the three large systems as a function of element type. For J14 (open bars), the dis

Lattice mismatch modeling of aluminum alloys

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

Shin, Dongwon; Roy, Shibayan; Watkins, Thomas R.

We present a theoretical framework to accurately predict the lattice mismatch between the fcc matrix and precipitates in the multi-component aluminum alloys as a function of temperature and composition. We use a computational thermodynamic approach to model the lattice parameters of the multi-component fcc solid solution and θ'-Al2Cu precipitate phase. Better agreement between the predicted lattice parameters of fcc aluminum in five commercial alloys (206, 319, 356, A356, and A356 + 0.5Cu) and experimental data from the synchrotron X-ray diffraction (SXD) has been obtained when simulating supersaturated rather than equilibrium solid solutions. We use the thermal expansion coefficient of thermodynamicallymore » stable θ-Al2Cu to describe temperature-dependent lattice parameters of meta-stable θ' and to show good agreement with the SXD data. Both coherent and semi-coherent interface mismatches between the fcc aluminum matrix and θ' in Al-Cu alloys are presented as a function of temperature. Our calculation results show that the concentration of solute atoms, particularly Cu, in the matrix greatly affects the lattice mismatch« less

Lattice vibrations in the Frenkel-Kontorova model. I. Phonon dispersion, number density, and energy

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

Meng, Qingping; Wu, Lijun; Welch, David O.

2015-06-17

We studied the lattice vibrations of two inter-penetrating atomic sublattices via the Frenkel-Kontorova (FK) model of a linear chain of harmonically interacting atoms subjected to an on-site potential, using the technique of thermodynamic Green's functions based on quantum field-theoretical methods. General expressions were deduced for the phonon frequency-wave-vector dispersion relations, number density, and energy of the FK model system. In addition, as the application of the theory, we investigated in detail cases of linear chains with various periods of the on-site potential of the FK model. Some unusual but interesting features for different amplitudes of the on-site potential of themore » FK model are discussed. In the commensurate structure, the phonon spectrum always starts at a finite frequency, and the gaps of the spectrum are true ones with a zero density of modes. In the incommensurate structure, the phonon spectrum starts from zero frequency, but at a non-zero wave vector; there are some modes inside these gap regions, but their density is very low. In our approximation, the energy of a higher-order commensurate state of the one-dimensional system at a finite temperature may become indefinitely close to the energy of an incommensurate state. This finding implies that the higher-order incommensurate-commensurate transitions are continuous ones and that the phase transition may exhibit a “devil's staircase” behavior at a finite temperature.« less

Effects of Cr 3+ impurity concentration on the crystallography of synthetic emerald crystals

NASA Astrophysics Data System (ADS)

Lee, Pei-Lun; Huang, Eugene; Lee, Jan-Shing; Yu, Shu-Cheng

2011-06-01

Flux method has been adopted for the synthesis of emerald crystals using PbO-V 2O 5 as a flux in order to study the crystallography of the synthetic crystals. In general, the hue of green color of emerald deepens with the addition of Cr 3+. The molar volume of the synthesized crystals was found to increase with the incorporation of Cr 2O 3 dopant. The substitution of Cr 3+ for Al 3+ in the octahedral sites of beryl results in the expansion of a-axis, while c-axis remains nearly unchanged. The maximum Cr 2O 3-content allowed in the crystal lattice of emerald has been found to be about 3.5 wt%. When the doping Cr 2O 3-content exceeds 3.5 wt%, a significant anomaly in lattice parameters starts to take place, accompanying the precipitation of an unknown phase in the emerald matrix.

Lattice enclosure, cellar passage, main block, looking south. Functioning with ...

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

Lattice enclosure, cellar passage, main block, looking south. Functioning with vents opened through the masonry in the east and west walls, this partition provided a secure and aerated storage area for foodstuffs used in the nearby kitchen. - Lazaretto Quarantine Station, Wanamaker Avenue and East Second Street, Essington, Delaware County, PA

Theoretical analysis of oscillatory terms in lattice heat-current time correlation functions and their contributions to thermal conductivity

NASA Astrophysics Data System (ADS)

Pereverzev, Andrey; Sewell, Tommy

2018-03-01

Lattice heat-current time correlation functions for insulators and semiconductors obtained using molecular dynamics (MD) simulations exhibit features of both pure exponential decay and oscillatory-exponential decay. For some materials the oscillatory terms contribute significantly to the lattice heat conductivity calculated from the correlation functions. However, the origin of the oscillatory terms is not well understood, and their contribution to the heat conductivity is accounted for by fitting them to empirical functions. Here, a translationally invariant expression for the heat current in terms of creation and annihilation operators is derived. By using this full phonon-picture definition of the heat current and applying the relaxation-time approximation we explain, at least in part, the origin of the oscillatory terms in the lattice heat-current correlation function. We discuss the relationship between the crystal Hamiltonian and the magnitude of the oscillatory terms. A solvable one-dimensional model is used to illustrate the potential importance of terms that are omitted in the commonly used phonon-picture expression for the heat current. While the derivations are fully quantum mechanical, classical-limit expressions are provided that enable direct contact with classical quantities obtainable from MD.

Quantum electrodynamical time-dependent density functional theory for many-electron systems on a lattice

NASA Astrophysics Data System (ADS)

Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team

2015-03-01

We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).

Functional Use Change in Green Spaces: A Case Study of Kirklareli Province

NASA Astrophysics Data System (ADS)

Sat Gungor, Beyza; Culha Ozanguc, Kadiriye

2017-10-01

Green spaces which are one of the most important public spaces in urban design have an important role on qualified daily urban life. People escape from intense work pressure and traffic jam of metropoles to those urban green areas to take a breath even they cover a small size. In time, people’s expectations from green spaces as functional and quantitative needs are changing. This change occurs due to increasing population and as the character of the urban life. This study examines the functional use and quantitative change of urban green spaces of Kırklareli Province from past to present. Kırklareli is a border city to Bulgaria which is located in north-west part of Turkey and this gives a transitional and a multicultural character to the city. The population is about 67360. In the course of time; green space needs have increased by the increasing population. In addition to this, green spaces’ functional use change has been identified. According to the results of the study; from the aspect of the green space standards, Kırklareli found above standards with 17.5 m2 per capita, but on the other hand, sport and playground areas found insufficient. The Oldest and the newest city plans of Kırklareli (1940s and 2012s cadastral plans) have been compared and site surveys implemented as the methodology. In site survey, current green spaces’ functional uses as sport or playground are observed and determined and also current quantitative measure of the green spaces are verified. Urban green spaces in Kırklareli Province evaluated through considering world’s most populated urban green space standards and Turkey’s standards. This study utilizes to compose a substructure of the urban green space. Determined deficiencies and inadequacies of green spaces and functional needs in this study, can guide to further studies and implementations of Kırklareli Municipality.

Controllable Edge Oxidation and Bubbling Exfoliation Enable the Fabrication of High Quality Water Dispersible Graphene

PubMed Central

Tian, Suyun; Sun, Jing; Yang, Siwei; He, Peng; Wang, Gang; Di, Zengfeng; Ding, Guqiao; Xie, Xiaoming; Jiang, Mianheng

2016-01-01

Despite significant progresses made on mass production of chemically exfoliated graphene, the quality, cost and environmental friendliness remain major challenges for its market penetration. Here, we present a fast and green exfoliation strategy for large scale production of high quality water dispersible few layer graphene through a controllable edge oxidation and localized gas bubbling process. Mild edge oxidation guarantees that the pristine sp2 lattice is largely intact and the edges are functionalized with hydrophilic groups, giving rise to high conductivity and good water dispersibility at the same time. The aqueous concentration can be as high as 5.0 mg mL−1, which is an order of magnitude higher than previously reports. The water soluble graphene can be directly spray-coated on various substrates, and the back-gated field effect transistor give hole and electron mobility of ~496 and ~676 cm2 V−1 s−1, respectively. These results achieved are expected to expedite various applications of graphene. PMID:27666869

Controllable Edge Oxidation and Bubbling Exfoliation Enable the Fabrication of High Quality Water Dispersible Graphene.

PubMed

Tian, Suyun; Sun, Jing; Yang, Siwei; He, Peng; Wang, Gang; Di, Zengfeng; Ding, Guqiao; Xie, Xiaoming; Jiang, Mianheng

2016-09-26

Despite significant progresses made on mass production of chemically exfoliated graphene, the quality, cost and environmental friendliness remain major challenges for its market penetration. Here, we present a fast and green exfoliation strategy for large scale production of high quality water dispersible few layer graphene through a controllable edge oxidation and localized gas bubbling process. Mild edge oxidation guarantees that the pristine sp 2 lattice is largely intact and the edges are functionalized with hydrophilic groups, giving rise to high conductivity and good water dispersibility at the same time. The aqueous concentration can be as high as 5.0 mg mL -1 , which is an order of magnitude higher than previously reports. The water soluble graphene can be directly spray-coated on various substrates, and the back-gated field effect transistor give hole and electron mobility of ~496 and ~676 cm 2 V -1 s -1 , respectively. These results achieved are expected to expedite various applications of graphene.

Local nature of impurity induced spin-orbit torques

NASA Astrophysics Data System (ADS)

Nikolaev, Sergey; Kalitsov, Alan; Chshiev, Mairbec; Mryasov, Oleg

Spin-orbit torques are of a great interest due to their potential applications for spin electronics. Generally, it originates from strong spin orbit coupling of heavy 4d/5d elements and its mechanism is usually attributed either to the Spin Hall effect or Rashba spin-orbit coupling. We have developed a quantum-mechanical approach based on the non-equilibrium Green's function formalism and tight binding Hamiltonian model to study spin-orbit torques and extended our theory for the case of extrinsic spin-orbit coupling induced by impurities. For the sake of simplicity, we consider a magnetic material on a two dimensional lattice with a single non-magnetic impurity. However, our model can be easily extended for three dimensional layered heterostructures. Based on our calculations, we present the detailed analysis of the origin of local spin-orbit torques and persistent charge currents around the impurity, that give rise to spin-orbit torques even in equilibrium and explain the existence of anisotropy.

Controllable Edge Oxidation and Bubbling Exfoliation Enable the Fabrication of High Quality Water Dispersible Graphene

NASA Astrophysics Data System (ADS)

Tian, Suyun; Sun, Jing; Yang, Siwei; He, Peng; Wang, Gang; di, Zengfeng; Ding, Guqiao; Xie, Xiaoming; Jiang, Mianheng

2016-09-01

Despite significant progresses made on mass production of chemically exfoliated graphene, the quality, cost and environmental friendliness remain major challenges for its market penetration. Here, we present a fast and green exfoliation strategy for large scale production of high quality water dispersible few layer graphene through a controllable edge oxidation and localized gas bubbling process. Mild edge oxidation guarantees that the pristine sp2 lattice is largely intact and the edges are functionalized with hydrophilic groups, giving rise to high conductivity and good water dispersibility at the same time. The aqueous concentration can be as high as 5.0 mg mL-1, which is an order of magnitude higher than previously reports. The water soluble graphene can be directly spray-coated on various substrates, and the back-gated field effect transistor give hole and electron mobility of ~496 and ~676 cm2 V-1 s-1, respectively. These results achieved are expected to expedite various applications of graphene.

Local magnetizations in impure two-dimensional antiferromagnets

NASA Astrophysics Data System (ADS)

van Luijk, J. A.; Arts, A. F. M.; de Wijn, H. W.

1980-03-01

The local magnetizations near dilute substitutional impurities in the quadratic-layer antiferromagnet K2MnF4 are studied both experimentally and theoretically. The impurities considered are the nonmagnetic Zn and Mg, as well as Ni. The magnetizations are probed through the positions of the impurity-associated satellites in the nuclear magnetic resonance of the out-of-layer and in-layer 19F nuclei adjacent to the magnetic ions. It is discussed in which way the effects of lattice deformations can be eliminated in order to obtain the variations of the local magnetizations with temperature. The theoretical treatment is based on Green's-function techniques. The decoupling employed is within the local spin-deviation operators and accounts for correlation between nearest neighbors. It reduces the renormalized spin-wave Hamiltonian to an effective quadratic form, rendering decoupling of Green's functions unnecessary. The spectral distributions of the excitations are calculated including local modes. The theory is subsequently applied to the 13-site cluster consisting of the impurity and the first three shells of Mn around it. Good agreement is found. The magnetization is significantly modified in the first shell. The further shells are only weakly affected, however somewhat stronger than in comparable three-dimensional systems. For nonmagnetic impurities the thermal spin deviation in the first shell is about 13 larger than that of the host; in the Ni-doped system the additional deviations are within 1%. The zero-point deviation of the Ni is 0.11 units of spin, as compared to 0.17 in the host. A further experimental result is a uniform shift, increasing with concentration, of the sublattice magnetization at large distance from the impurity. It must be related to the finite density of states near the zone center in two-dimensional systems. Finally, some data are presented on the local susceptibilities.

Green tea consumption and the risk of incident functional disability in elderly Japanese: the Ohsaki Cohort 2006 Study.

PubMed

Tomata, Yasutake; Kakizaki, Masako; Nakaya, Naoki; Tsuboya, Toru; Sone, Toshimasa; Kuriyama, Shinichi; Hozawa, Atsushi; Tsuji, Ichiro

2012-03-01

Previous studies have reported that green tea consumption is associated with a lower risk of diseases that cause functional disability, such as stroke, cognitive impairment, and osteoporosis. Although it is expected that green tea consumption would lower the risk of incident functional disability, this has never been investigated directly. The objective was to determine the association between green tea consumption and incident functional disability in elderly individuals. We conducted a prospective cohort study in 13,988 Japanese individuals aged ≥65 y. Information on daily green tea consumption and other lifestyle factors was collected via questionnaire in 2006. Data on functional disability were retrieved from the public Long-term Care Insurance database, in which subjects were followed up for 3 y. We used Cox proportional hazards regression analysis to investigate the association between green tea consumption and functional disability. The 3-y incidence of functional disability was 9.4% (1316 cases). The multiple-adjusted HR (95% CI) of incident functional disability was 0.90 (0.77, 1.06) among respondents who consumed 1-2 cups green tea/d, 0.75 (0.64, 0.88) for those who consumed 3-4 cups/d, and 0.67 (0.57, 0.79) for those who consumed ≥5 cups/d in comparison with those who consumed <1 cup/d (P-trend < 0.001). Green tea consumption is significantly associated with a lower risk of incident functional disability, even after adjustment for possible confounding factors.

Automorphic Forms and Mock Modular Forms in String Theory

NASA Astrophysics Data System (ADS)

Nazaroglu, Caner

We study a variety of modular invariant objects in relation to string theory. First, we focus on Jacobi forms over generic rank lattices and Siegel forms that appear in N = 2, D = 4 compactifications of heterotic string with Wilson lines. Constraints from low energy spectrum and modularity are employed to deduce the relevant supersymmetric partition functions entirely. This procedure is applied on models that lead to Jacobi forms of index 3, 4, 5 as well as Jacobi forms over root lattices A2 and A3. These computations are then checked against an explicit orbifold model which can be Higgsed to the models under question. Models with a single Wilson line are then studied in detail with their relation to paramodular group Gammam as T-duality group made explicit. These results on the heterotic string side are then turned into predictions for geometric invariants using TypeII - Heterotic duality. Secondly, we study theta functions for indenite signature lattices of generic signature. Building on results in literature for signature (n-1,1) and (n-2,2) lattices, we work out the properties of generalized error functions which we call r-tuple error functions. We then use these functions to build such indenite theta functions and describe their modular completions.

Local symmetry breaking in SnO2 nanocrystals with cobalt doping and its effect on optical properties.

PubMed

Roy, S; Joshi, Amish G; Chatterjee, S; Ghosh, Anup K

2018-06-07

X-ray photoemission spectroscopy (XPS), X-ray diffraction (XRD) and transmission electron microscopy (TEM) have been used to study the structural and morphological characteristics of cobalt doped tin(iv) oxide (Sn1-xCoxO2; 0 ≤ x ≤ 0.04) nanocrystals synthesized by a chemical co-precipitation technique. Electronic structure analysis using X-ray photoemission spectroscopy (XPS) shows the formation of tin interstitials (Sni) and reduction of oxygen vacancies (VO) in the host lattice on Co doping and that the doped Co exists in mixed valence states of +2 and +3. Using XRD, the preferential position of the Sni and doped Co in the unit cell of the nanocrystals have been estimated. Rietveld refinement of XRD data shows that samples are of single phase and variation of lattice constants follows Vegard's law. XRD and TEM measurements show that the crystallite size of the nanocrystals decrease with increase in Co doping concentration. SAED patterns confirm the monocrystalline nature of the samples. The study of the lattice dynamics using Raman spectroscopy and Fourier transform infrared (FTIR) spectroscopy shows the existence of many disorder activated forbidden optical phonon modes, along with the corresponding classical modes, signifying Co induced local symmetry breaking in the nanocrystals. UV-Vis spectroscopy shows that the optical band gap has red shifted with increase in doping concentration. The study of Urbach energy confirms the increase in disorder in the nanocrystals with Co doping. Local symmetry breaking induced UV emission along with violet, blue and green luminescence has been observed from the PL study. The spectral contribution of UV emission decreases and green luminescence increases with increase in doping. Using PL, in conjunction with Raman spectroscopy, the type of oxygen vacancy induced in the nanocrystals on Co doping has been confirmed and the position of the defect levels in the forbidden zone (w.r.t. the optical band gap) has been studied.

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

OPE of Green functions in the odd sector of QCD

NASA Astrophysics Data System (ADS)

Kadavý, T.; Kampf, K.; Novotný, J.

2017-03-01

A review of familiar results of the three-point Green functions of currents in the odd-intrinsic parity sector of QCD is presented. Such Green functions include very well-known examples of VVP, VAS or AAP correlators. We also present new results for VVA and AAA Green functions that have not yet been studied extensively in the literature before, more importantly with a phenomenological study and a discussion of the highenergy behaviour and its relation to the QCD condensates.

Application of graphite as a geothermometer in hydrothermally altered metamorphic rocks of the Merelani-Lelatema area, Mozambique Belt, northeastern Tanzania

NASA Astrophysics Data System (ADS)

Malisa, Elias Pausen

1998-02-01

Upper Precambrian pelitic and psammitic gneisses in the Mozambique Belt are usually graphite rich. The determination of crystallisation temperatures around and in the hydrothermally altered rocks of the Merelani-Lelatema mining areas, northeastern Tanzania, were made by studying the lattice parameter C of graphite. In this way, the migration of the chromophore elements giving colour to the gemstones, e.g. tanzanite, green garnet and green tourmaline in the area, can be studied. Within the hydrothermally altered zone graphite gives temperatures that range from 523°C to 880°C. These temperatures are much higher than the 390-440°C obtained through fluid inclusion studies of tanzanite, which indicates that the graphite was not hydrothermally introduced. Furthermore the hydrothermal solutions are post-metamorphic.

Green-emissive transparent BaSi 2O 5:Eu 2 + film phosphor on quartz glass created by a sputtering thermal diffusion process

NASA Astrophysics Data System (ADS)

Seo, K. I.; Park, J. H.; Kim, J. S.; Na, Y. H.; Choi, J. C.; Bae, J. S.

2009-10-01

Eu 2+-doped BaSi 2O 5 film phosphors on quartz substrates are fabricated by radio-frequency magnetron sputtering thermal diffusion. The BaSi 2O 5: Eu 2+ phosphor crystals have some preferred orientations that are lattice-spacing matched with the crystallized β- SiO 2 crystals, and they show pore and grain boundary-free morphology with a rod-like shape fused into the crystallized β- SiO 2 crystals. The BaSi 2O 5: Eu 2+ film phosphor has a high transparency, with a transmittance of about 30% in visible light. The BaSi 2O 5: Eu 2+ film phosphor shows 510 nm green emission from the f-d transition of the Eu 2+ ions, and in particular the best sample shows a green photoluminescence brightness of about 5% of a BaSi 2O 5: Eu 2+ powder phosphor screen. These excellences in optical properties can be explained by less optical scattering at pores or grain boundaries, and less reflection at the continuously index-changed interface.

Shape dependence of two-cylinder Rényi entropies for free bosons on a lattice

NASA Astrophysics Data System (ADS)

Chojnacki, Leilee; Cook, Caleb Q.; Dalidovich, Denis; Hayward Sierens, Lauren E.; Lantagne-Hurtubise, Étienne; Melko, Roger G.; Vlaar, Tiffany J.

2016-10-01

Universal scaling terms occurring in Rényi entanglement entropies have the potential to bring new understanding to quantum critical points in free and interacting systems. Quantitative comparisons between analytical continuum theories and numerical calculations on lattice models play a crucial role in advancing such studies. In this paper, we exactly calculate the universal two-cylinder shape dependence of entanglement entropies for free bosons on finite-size square lattices, and compare to approximate functions derived in the continuum using several different Ansätze. Although none of these Ansätze are exact in the thermodynamic limit, we find that numerical fits are in good agreement with continuum functions derived using the anti-de Sitter/conformal field theory correspondence, an extensive mutual information model, and a quantum Lifshitz model. We use fits of our lattice data to these functions to calculate universal scalars defined in the thin-cylinder limit, and compare to values previously obtained for the free boson field theory in the continuum.

Logic gates realized by nonvolatile GeTe/Sb2Te3 super lattice phase-change memory with a magnetic field input

NASA Astrophysics Data System (ADS)

Lu, Bin; Cheng, Xiaomin; Feng, Jinlong; Guan, Xiawei; Miao, Xiangshui

2016-07-01

Nonvolatile memory devices or circuits that can implement both storage and calculation are a crucial requirement for the efficiency improvement of modern computer. In this work, we realize logic functions by using [GeTe/Sb2Te3]n super lattice phase change memory (PCM) cell in which higher threshold voltage is needed for phase change with a magnetic field applied. First, the [GeTe/Sb2Te3]n super lattice cells were fabricated and the R-V curve was measured. Then we designed the logic circuits with the super lattice PCM cell verified by HSPICE simulation and experiments. Seven basic logic functions are first demonstrated in this letter; then several multi-input logic gates are presented. The proposed logic devices offer the advantages of simple structures and low power consumption, indicating that the super lattice PCM has the potential in the future nonvolatile central processing unit design, facilitating the development of massive parallel computing architecture.

Variational methods in supersymmetric lattice field theory: The vacuum sector

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

Duncan, A.; Meyer-Ortmanns, H.; Roskies, R.

1987-12-15

The application of variational methods to the computation of the spectrum in supersymmetric lattice theories is considered, with special attention to O(N) supersymmetric sigma models. Substantial cancellations are found between bosonic and fermionic contributions even in approximate Ansa$uml: tze for the vacuum wave function. The nonlinear limit of the linear sigma model is studied in detail, and it is shown how to construct an appropriate non-Gaussian vacuum wave function for the nonlinear model. The vacuum energy is shown to be of order unity in lattice units in the latter case, after infinite cancellations.

Kondo length in bosonic lattices

NASA Astrophysics Data System (ADS)

Giuliano, Domenico; Sodano, Pasquale; Trombettoni, Andrea

2017-09-01

Motivated by the fact that the low-energy properties of the Kondo model can be effectively simulated in spin chains, we study the realization of the effect with bond impurities in ultracold bosonic lattices at half filling. After presenting a discussion of the effective theory and of the mapping of the bosonic chain onto a lattice spin Hamiltonian, we provide estimates for the Kondo length as a function of the parameters of the bosonic model. We point out that the Kondo length can be extracted from the integrated real-space correlation functions, which are experimentally accessible quantities in experiments with cold atoms.

ZnCdMgSe as a Materials Platform for Advanced Photonic Devices: Broadband Quantum Cascade Detectors and Green Semiconductor Disk Lasers

NASA Astrophysics Data System (ADS)

De Jesus, Joel

The ZnCdMgSe family of II-VI materials has unique and promising characteristics that may be useful in practical applications. For example they can be grown lattice matched to InP substrates with lattice matched bandgaps that span from 2.1 to 3.5 eV, they can be successfully doped n-type, have a large conduction band offset (CBO) with no intervalley scattering present when strained, they have lower average phonon energies, and the InP lattice constant lies in the middle of the ZnSe and CdSe binaries compounds giving room to experiment with tensile and compressive stress. However they have not been studied in detail for use in practical devices. Here we have identified two types of devices that are being currently developed that benefit from the ZnCdMgSe-based material properties. These are the intersubband (ISB) quantum cascade (QC) detectors and optically pumped semiconductor lasers that emit in the visible range. The paucity for semiconductor lasers operating in the green-orange portion of the visible spectrum can be easily overcome with the ZnCdMgSe materials system developed in our research. The non-strain limited, large CBO available allows to expand the operating wavelength of ISB devices providing shorter and longer wavelengths than the currently commercially available devices. This property can also be exploited to develop broadband room temperature operation ISB detectors. The work presented here focused first on using the ZnCdMgSe-based material properties and parameter to understand and predict the interband and intersubband transitions of its heterostructures. We did this by studying an active region of a QC device by contactless electroreflectance, photoluminescence, FTIR transmittance and correlating the measurements to the quantum well structure by transfer matrix modeling. Then we worked on optimizing the ZnCdMgSe material heterostructures quality by studying the effects of growth interruptions on their optical and optoelectronic properties of devices. Growth interruptions improvements were evident both by sharper PL peaks on multilayer structures and by narrow and more efficient electroluminescence emission on intersubband devices. By using these techniques, and using materials lattice matched to InP, we then developed the first II-VI based QC detector with high responsivity for 3.5 and 2.5mum IR wavelengths, explored the combination of several detector cores arrangements to make a broadband IR detectors, and achieved a QC broadband detector operating from 3.3 to 6 mum also with high responsivity and high detectivity. For the visible lasers, we have successfully combined distributed Bragg reflectors (DBRs) and resonant cavity MQW structures into a single device to achieve green semiconductor disk lasers (SDL). We also investigated novel strain engineered multiple quantum wells (MQWs) using CdSe and ZnSe strained layers. This last research provided materials with shorter wavelength activity in the IR, achieving absorption as low as 2.5 mum, and visible red emission lattice matched to InP, providing new building blocks for all of the above mentioned devices. Our results demonstrate the outstanding capabilities of the material system, and provide tools and techniques for further development.

Boundary perimeter Bethe ansatz

NASA Astrophysics Data System (ADS)

Frassek, Rouven

2017-06-01

We study the partition function of the six-vertex model in the rational limit on arbitrary Baxter lattices with reflecting boundary. Every such lattice is interpreted as an invariant of the twisted Yangian. This identification allows us to relate the partition function of the vertex model to the Bethe wave function of an open spin chain. We obtain the partition function in terms of creation operators on a reference state from the algebraic Bethe ansatz and as a sum of permutations and reflections from the coordinate Bethe ansatz.

Lattice model for calcium dynamics

NASA Astrophysics Data System (ADS)

Guisoni, Nara; de Oliveira, Mario José

2005-06-01

We present a simplified lattice model to study calcium dynamics in the endoplasmic reticulum membrane. Calcium channels and calcium ions are placed in two interpenetrating square lattices which are connected in two ways: (i) via calcium release and (ii) because transitions between channel states are calcium dependent. The opening or closing of a channel is a stochastic process controlled by two functions which depend on the calcium density on the channel neighborhood. The model is studied through mean field calculations and simulations. We show that the critical behavior of the model changes drastically depending on the opening/closing functions. For certain choices of these functions, all channels are closed at very low and high calcium densities and the model presents one absorbing state.

Ground state of excitonic molecules by the Green's-function Monte Carlo method

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

Lee, M.A.; Vashishta, P.; Kalia, R.K.

1983-12-26

The ground-state energy of excitonic molecules is evaluated as a function of the ratio of electron and hole masses, sigma, with use of the Green's-function Monte Carlo method. For all sigma, the Green's-function Monte Carlo energies are significantly lower than the variational estimates and in favorable agreement with experiments. In excitonic rydbergs, the binding energy of the positronium molecule (sigma = 1) is predicted to be -0.06 and for sigma<<1, the Green's-function Monte Carlo energies agree with the ''exact'' limiting behavior, E = -2.346+0.764sigma.

Artifacts and power corrections: Reexamining Z{sub {psi}}(p{sup 2}) and Z{sub V} in the momentum-subtraction scheme

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

Boucaud, Ph.; Leroy, J. P.; Le Yaouanc, A.

2006-08-01

The next-to-leading-order (NLO) term in the operator product expansion (OPE) of the quark propagator vector part Z{sub {psi}} and the vertex function g{sub 1} of the vector current in the Landau gauge should be dominated by the same condensate as in the gluon propagator. On the other hand, the perturbative part has been calculated to a very high precision thanks to Chetyrkin and collaborators. We test this on the lattice, with both clover and overlap fermion actions at {beta}=6.0, 6.4, 6.6, 6.8. Elucidation of discretization artifacts appears to be absolutely crucial. First hypercubic artifacts are eliminated by amore » powerful method, which gives results notably different from the standard democratic method. Then, the presence of unexpected, very large, nonperturbative, O(4) symmetric discretization artifacts, increasing towards small momenta, is demonstrated by considering Z{sub V}{sup MOM}, which should be constant in the absence of such artifacts. They impede in general the analysis of OPE. However, in two special cases with overlap action--(1) for Z{sub {psi}}; (2) for g{sub 1}, but only at large p{sup 2}--we are able to identify the condensate; it agrees with the one resulting from gluonic Green functions. We conclude that the OPE analysis of quark and gluon Green function has reached a quite consistent status, and that the power corrections have been correctly identified. A practical consequence of the whole analysis is that the renormalization constant Z{sub {psi}} (=Z{sub 2}{sup -1} of the momentum-subtraction (MOM) scheme) may differ sizably from the one given by democratic selection methods. More generally, the values of the renormalization constants may be seriously affected by the differences in the treatment of the various types of artifacts, and by the subtraction of power corrections.« less

Green tea consumption and the risk of incident functional disability in elderly Japanese: the Ohsaki Cohort 2006 Study123

PubMed Central

Kakizaki, Masako; Nakaya, Naoki; Tsuboya, Toru; Sone, Toshimasa; Kuriyama, Shinichi; Hozawa, Atsushi; Tsuji, Ichiro

2012-01-01

Background: Previous studies have reported that green tea consumption is associated with a lower risk of diseases that cause functional disability, such as stroke, cognitive impairment, and osteoporosis. Although it is expected that green tea consumption would lower the risk of incident functional disability, this has never been investigated directly. Objective: The objective was to determine the association between green tea consumption and incident functional disability in elderly individuals. Design: We conducted a prospective cohort study in 13,988 Japanese individuals aged ≥65 y. Information on daily green tea consumption and other lifestyle factors was collected via questionnaire in 2006. Data on functional disability were retrieved from the public Long-term Care Insurance database, in which subjects were followed up for 3 y. We used Cox proportional hazards regression analysis to investigate the association between green tea consumption and functional disability. Results: The 3-y incidence of functional disability was 9.4% (1316 cases). The multiple-adjusted HR (95% CI) of incident functional disability was 0.90 (0.77, 1.06) among respondents who consumed 1–2 cups green tea/d, 0.75 (0.64, 0.88) for those who consumed 3–4 cups/d, and 0.67 (0.57, 0.79) for those who consumed ≥5 cups/d in comparison with those who consumed <1 cup/d (P-trend < 0.001). Conclusion: Green tea consumption is significantly associated with a lower risk of incident functional disability, even after adjustment for possible confounding factors. PMID:22277550

Anomalous diffusion in a dynamical optical lattice

NASA Astrophysics Data System (ADS)

Zheng, Wei; Cooper, Nigel R.

2018-02-01

Motivated by experimental progress in strongly coupled atom-photon systems in optical cavities, we study theoretically the quantum dynamics of atoms coupled to a one-dimensional dynamical optical lattice. The dynamical lattice is chosen to have a period that is incommensurate with that of an underlying static lattice, leading to a dynamical version of the Aubry-André model which can cause localization of single-particle wave functions. We show that atomic wave packets in this dynamical lattice generically spread via anomalous diffusion, which can be tuned between superdiffusive and subdiffusive regimes. This anomalous diffusion arises from an interplay between Anderson localization and quantum fluctuations of the cavity field.

Non-Perturbative Renormalization of the Lattice Heavy Quark Classical Velocity

NASA Astrophysics Data System (ADS)

Mandula, Jeffrey E.; Ogilvie, Michael C.

1997-02-01

We discuss the renormalization of the lattice formulation of the Heavy Quark Effective Theory (LHQET). In addition to wave function and composite operator renormalizations, on the lattice the classical velocity is also renormalized. The origin of this renormalization is the reduction of Lorentz (or O(4)) invariance to (hyper)cubic invariance. We present results of a new, direct lattice simulation of this finite renormalization, and compare the results to the perturbative (one loop) result. The simulation results are obtained with the use of a variationally optimized heavy-light meson operator, using an ensemble of lattices provided by the Fermilab ACP-MAPS collaboration.

The effects of the Green House nursing home model on ADL function trajectory: A retrospective longitudinal study.

PubMed

Yoon, Ju Young; Brown, Roger L; Bowers, Barbara J; Sharkey, Siobhan S; Horn, Susan D

2016-01-01

Growing attention in the past few decades has focused on improving care quality and quality of life for nursing home residents. Many traditional nursing homes have attempted to transform themselves to become more homelike emphasizing individualized care. This trend is referred to as nursing home culture change in the U.S. A promising culture change nursing home model, the Green House nursing home model, has shown positive psychological outcomes. However, little is known about whether the Green House nursing home model has positive effects on physical function compared to traditional nursing homes. To examine the longitudinal effects of the Green House nursing home model by comparing change patterns of activities of daily living function over time between Green House home residents and traditional nursing home residents. A retrospective longitudinal study. Four Green House organizations (nine Green House units and four traditional units). A total of 242 residents (93 Green House residents and 149 traditional home residents) who had stayed in the nursing home at least 6 months from admission. The outcome was activities of daily living function, and the main independent variable was the facility type in which the resident stayed: a Green House or traditional unit. Age, gender, comorbidity score, cognitive function, and depressive symptoms at baseline were controlled. All of these measures were from a minimum dataset. Growth curve modeling and growth mixture modeling were employed in this study for longitudinal analyses. The mean activities of daily living function showed deterioration over time, and the rates of deterioration between Green House and traditional home residents were not different over time. Four different activities of daily living function trajectories were identified for 18 months, but there was no statistical difference in the likelihood of being in one of the four trajectory classes between the two groups. Although Green House nursing homes are considered to represent an innovative model changing the nursing home environment into more person-centered, this study did not demonstrate significant differences in activities of daily living function changes for residents in the Green House nursing homes compared to traditional nursing homes. Given that the Green House model continues to evolve as it is being implemented and variations within and across Green House homes are identified, large-scale longitudinal studies are needed to provide further relevant information on the effects of the Green House model. Copyright © 2015 Elsevier Ltd. All rights reserved.

Numerical simulation of electromagnetic waves in Schwarzschild space-time by finite difference time domain method and Green function method

NASA Astrophysics Data System (ADS)

Jia, Shouqing; La, Dongsheng; Ma, Xuelian

2018-04-01

The finite difference time domain (FDTD) algorithm and Green function algorithm are implemented into the numerical simulation of electromagnetic waves in Schwarzschild space-time. FDTD method in curved space-time is developed by filling the flat space-time with an equivalent medium. Green function in curved space-time is obtained by solving transport equations. Simulation results validate both the FDTD code and Green function code. The methods developed in this paper offer a tool to solve electromagnetic scattering problems.

The Role of Stakeholders Related to the Management of Ecological Function of Urban Green Open Space. Case Study: City of Depok, Indonesia

NASA Astrophysics Data System (ADS)

Mangopa Malik, Andy Anton

2017-12-01

Urban green open space is one of the assets that provide substantial benefits to the urban community. One important function of urban green open space is a function of ecology. This study will provide initial explanation on the various studies related to the ecological function of urban green open space. The study of urban space management approach related to ecological function will explain the extent of the role of stakeholders in the urban areas that will further strengthen the importance of the existence of green open space, especially in city of Depok. With so many problems related to the supply and use of green open space in the city of Depok. This approach was originally applied by the private sector and many applications made a great contribution, so it began to be used by the government in managing public assets there. This study will use descriptive method, at the beginning of the study will explain the existence of the reality of urban green open space as part of the urban space by viewing it from theoretical overview of space, function and role of the various problems that occur in it. The results of this study indicate there are six problems in the management of green open spaces in city of Depok. Using the stages in asset management will provide space for participation of existing stakeholders in the management of green open spaces in city of Depok.

Empirical Green's functions from small earthquakes: A waveform study of locally recorded aftershocks of the 1971 San Fernando earthquake

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

Hutchings, L.; Wu, F.

1990-02-10

Seismograms from 52 aftershocks of the 1971 San Fernando earthquake recorded at 25 stations distributed across the San Fernando Valley are examined to identify empirical Green's functions, and characterize the dependence of their waveforms on moment, focal mechanism, source and recording site spatial variations, recording site geology, and recorded frequency band. Recording distances ranged from 3.0 to 33.0 km, hypocentral separations ranged from 0.22 to 28.4 km, and recording site separations ranged from 0.185 to 24.2 km. The recording site geologies are diorite gneiss, marine and nonmarine sediments, and alluvium of varying thicknesses. Waveforms of events with moment below aboutmore » 1.5 {times} 10{sup 21} dyn cm are independent of the source-time function and are termed empirical Green's functions. Waveforms recorded at a particular station from events located within 1.0 to 3.0 km of each other, depending upon site geology, with very similar focal mechanism solutions are nearly identical for frequencies up to 10 Hz. There is no correlation to waveforms between recording sites at least 1.2 km apart, and waveforms are clearly distinctive for two sites 0.185 km apart. The geologic conditions of the recording site dominate the character of empirical Green's functions. Even for source separations of up to 20.0 km, the empirical Green's functions at a particular site are consistent in frequency content, amplification, and energy distribution. Therefore, it is shown that empirical Green's functions can be used to obtain site response functions. The observations of empirical Green's functions are used as a basis for developing the theory for using empirical Green's functions in deconvolution for source pulses and synthesis of seismograms of larger earthquakes.« less

A new numerical algorithm for the analytic continuation of Green`s functions

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

Natoli, V.D.; Cohen, M.H.; Fornberg, B.

1996-06-01

The need to calculate the spectral properties of a Hermitian operation H frequently arises in the technical sciences. A common approach to its solution involves the construction of the Green`s function operator G(z) = [z - H]{sup -1} in the complex z plane. For example, the energy spectrum and other physical properties of condensed matter systems can often be elegantly and naturally expressed in terms of the Kohn-Sham Green`s functions. However, the nonanalyticity of resolvents on the real axis makes them difficult to compute and manipulate. The Herglotz property of a Green`s function allows one to calculate it along anmore » arc with a small but finite imaginary part, i.e., G(x + iy), and then to continue it to the real axis to determine quantities of physical interest. In the past, finite-difference techniques have been used for this continuation. We present here a fundamentally new algorithm based on the fast Fourier transform which is both simpler and more effective. 14 refs., 9 figs.« less

Entropic lattice Boltzmann representations required to recover Navier-Stokes flows.

PubMed

Keating, Brian; Vahala, George; Yepez, Jeffrey; Soe, Min; Vahala, Linda

2007-03-01

There are two disparate formulations of the entropic lattice Boltzmann scheme: one of these theories revolves around the analog of the discrete Boltzmann H function of standard extensive statistical mechanics, while the other revolves around the nonextensive Tsallis entropy. It is shown here that it is the nonenforcement of the pressure tensor moment constraints that lead to extremizations of entropy resulting in Tsallis-like forms. However, with the imposition of the pressure tensor moment constraint, as is fundamentally necessary for the recovery of the Navier-Stokes equations, it is proved that the entropy function must be of the discrete Boltzmann form. Three-dimensional simulations are performed which illustrate some of the differences between standard lattice Boltzmann and entropic lattice Boltzmann schemes, as well as the role played by the number of phase-space velocities used in the discretization.

Exact low-temperature series expansion for the partition function of the zero-field Ising model on the infinite square lattice.

PubMed

Siudem, Grzegorz; Fronczak, Agata; Fronczak, Piotr

2016-10-10

In this paper, we provide the exact expression for the coefficients in the low-temperature series expansion of the partition function of the two-dimensional Ising model on the infinite square lattice. This is equivalent to exact determination of the number of spin configurations at a given energy. With these coefficients, we show that the ferromagnetic-to-paramagnetic phase transition in the square lattice Ising model can be explained through equivalence between the model and the perfect gas of energy clusters model, in which the passage through the critical point is related to the complete change in the thermodynamic preferences on the size of clusters. The combinatorial approach reported in this article is very general and can be easily applied to other lattice models.

Exact low-temperature series expansion for the partition function of the zero-field Ising model on the infinite square lattice

PubMed Central

Siudem, Grzegorz; Fronczak, Agata; Fronczak, Piotr

2016-01-01

In this paper, we provide the exact expression for the coefficients in the low-temperature series expansion of the partition function of the two-dimensional Ising model on the infinite square lattice. This is equivalent to exact determination of the number of spin configurations at a given energy. With these coefficients, we show that the ferromagnetic–to–paramagnetic phase transition in the square lattice Ising model can be explained through equivalence between the model and the perfect gas of energy clusters model, in which the passage through the critical point is related to the complete change in the thermodynamic preferences on the size of clusters. The combinatorial approach reported in this article is very general and can be easily applied to other lattice models. PMID:27721435

Properties of bosons in a one-dimensional bichromatic optical lattice in the regime of the pinning transition: A worm-algorithm Monte Carlo study

NASA Astrophysics Data System (ADS)

Sakhel, Asaad R.

2016-09-01

The sensitivity of the pinning transition (PT) as described by the sine-Gordon model of strongly interacting bosons confined in a shallow, one-dimensional, periodic optical lattice (OL), is examined against perturbations of the OL. The PT has been recently realized experimentally by Haller et al. [Nature (London) 466, 597 (2010), 10.1038/nature09259] and is the exact opposite of the superfluid-to-Mott-insulator transition in a deep OL with weakly interacting bosons. The continuous-space worm-algorithm (WA) Monte Carlo method [Boninsegni et al., Phys. Rev. E 74, 036701 (2006), 10.1103/PhysRevE.74.036701] is applied for the present examination. It is found that the WA is able to reproduce the PT, which is another manifestation of the power of continuous-space WA methods in capturing the physics of phase transitions. In order to examine the sensitivity of the PT, it is tweaked by the addition of the secondary OL. The resulting bichromatic optical lattice (BCOL) is considered with a rational ratio of the constituting wavelengths λ1 and λ2 in contrast to the commonly used irrational ratio. For a weak BCOL, it is chiefly demonstrated that this PT is robust against the introduction of a weaker, secondary OL. The system is explored numerically by scanning its properties in a range of the Lieb-Liniger interaction parameter γ in the regime of the PT. It is argued that there should not be much difference in the results between those due to an irrational ratio λ1/λ2 and those due to a rational approximation of the latter, bringing this in line with a recent statement by Boers et al. [Phys. Rev. A 75, 063404 (2007), 10.1103/PhysRevA.75.063404]. The correlation function, Matsubara Green's function (MGF), and the single-particle density matrix do not respond to changes in the depth of the secondary OL V1. For a stronger BCOL, however, a response is observed because of changes in V1. In the regime where the bosons are fermionized, the MGF reveals that hole excitations are favored over particle excitations manifesting that holes in the PT regime play an important role in the response of properties to changes in γ .

Strong Coupling Expansion of the Generating Functional for Gauge Systems on a Lattice with Arbitrary Sources

NASA Astrophysics Data System (ADS)

Hoek, Jaap

1983-02-01

A set of programs to calculate algebraically the generating functional (free energy) of a gauge system with arbitrary external sources on a lattice has been developed. It makes use of the strong coupling expansion. For theories with the standard Tr(UUU †U †) action results have been obtained up to fourth order.

Engineering Strain for Improved III-Nitride Optoelectronic Device Performance

NASA Astrophysics Data System (ADS)

Van Den Broeck, Dennis Marnix

Due to growing environmental and economic concerns, renewable energy generation and high-efficiency lighting are becoming even more important in the scientific community. III-Nitride devices have been essential in production of high-brightness light-emitting diodes (LEDs) and are now entering the photovoltaic (PV) realm as the technology advances. InGaN/GaN multiple quantum well LEDs emitting in the blue/green region have emerged as promising candidates for next-generation lighting technologies. Due to the large lattice mismatch between InN and GaN, large electric fields exist within the quantum well layers and result in low rates of radiative recombination, especially for the green spectral region. This is commonly referred to as the "green gap" and results in poor external quantum efficiencies for light-emitting diodes and laser diodes. In order to mitigate the compressive stress of InGaN QWs, a novel growth technique is developed in order to grown thick, strain-relaxed In yGa1-yN templates for 0.08 < y < 0.11. By inserting 2 nm GaN interlayers into the growing InyGa1-yN film, and subsequently annealing the structure, "semibulk" InGaN templates were achieved with vastly superior crystal and optical properties than bulk InGaN films. These semibulk InGaN templates were then utilized as new templates for multiple quantum well active layers, effectively reducing the compressive strain in the InGaN wells due to the larger lattice constant of the InGaN template with respect to a GaN template. A zero-stress balance method was used in order to realize a strain-balanced multiple quantum well structure, which again showed improved optical characteristics when compared to fully-strain active regions. The semibulk InGaN template was then implemented into "strain-compensated" LED structures, where light emission was achieved with very little leakage current. Discussion of these strain-compensated devices compared to conventional LEDs is detailed.

Decoupled scheme based on the Hermite expansion to construct lattice Boltzmann models for the compressible Navier-Stokes equations with arbitrary specific heat ratio.

PubMed

Hu, Kainan; Zhang, Hongwu; Geng, Shaojuan

2016-10-01

A decoupled scheme based on the Hermite expansion to construct lattice Boltzmann models for the compressible Navier-Stokes equations with arbitrary specific heat ratio is proposed. The local equilibrium distribution function including the rotational velocity of particle is decoupled into two parts, i.e., the local equilibrium distribution function of the translational velocity of particle and that of the rotational velocity of particle. From these two local equilibrium functions, two lattice Boltzmann models are derived via the Hermite expansion, namely one is in relation to the translational velocity and the other is connected with the rotational velocity. Accordingly, the distribution function is also decoupled. After this, the evolution equation is decoupled into the evolution equation of the translational velocity and that of the rotational velocity. The two evolution equations evolve separately. The lattice Boltzmann models used in the scheme proposed by this work are constructed via the Hermite expansion, so it is easy to construct new schemes of higher-order accuracy. To validate the proposed scheme, a one-dimensional shock tube simulation is performed. The numerical results agree with the analytical solutions very well.

Generalized Courant-Snyder Theory and Kapchinskij-Vladimirskij Distribution For High-intensity Beams In A Coupled Transverse Focusing Lattice

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

Hong QIn, Ronald Davidson

2011-07-18

The Courant-Snyder (CS) theory and the Kapchinskij-Vladimirskij (KV) distribution for high-intensity beams in a uncoupled focusing lattice are generalized to the case of coupled transverse dynamics. The envelope function is generalized to an envelope matrix, and the envelope equation becomes a matrix envelope equation with matrix operations that are non-commutative. In an uncoupled lattice, the KV distribution function, first analyzed in 1959, is the only known exact solution of the nonlinear Vlasov-Maxwell equations for high-intensity beams including self-fields in a self-consistent manner. The KV solution is generalized to high-intensity beams in a coupled transverse lattice using the generalized CS invariant.more » This solution projects to a rotating, pulsating elliptical beam in transverse configuration space. The fully self-consistent solution reduces the nonlinear Vlasov-Maxwell equations to a nonlinear matrix ordinary differential equation for the envelope matrix, which determines the geometry of the pulsating and rotating beam ellipse. These results provide us with a new theoretical tool to investigate the dynamics of high-intensity beams in a coupled transverse lattice. A strongly coupled lattice, a so-called N-rolling lattice, is studied as an example. It is found that strong coupling does not deteriorate the beam quality. Instead, the coupling induces beam rotation, and reduces beam pulsation.« less

Generalized Courant-Snyder theory and Kapchinskij-Vladimirskij distribution for high-intensity beams in a coupled transverse focusing lattice

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

Qin Hong; Department of Modern Physics, University of Science and Technology of China, Hefei, Anhui 230026; Davidson, Ronald C.

2011-05-15

The Courant-Snyder (CS) theory and the Kapchinskij-Vladimirskij (KV) distribution for high-intensity beams in an uncoupled focusing lattice are generalized to the case of coupled transverse dynamics. The envelope function is generalized to an envelope matrix, and the envelope equation becomes a matrix envelope equation with matrix operations that are noncommutative. In an uncoupled lattice, the KV distribution function, first analyzed in 1959, is the only known exact solution of the nonlinear Vlasov-Maxwell equations for high-intensity beams including self-fields in a self-consistent manner. The KV solution is generalized to high-intensity beams in a coupled transverse lattice using the generalized CS invariant.more » This solution projects to a rotating, pulsating elliptical beam in transverse configuration space. The fully self-consistent solution reduces the nonlinear Vlasov-Maxwell equations to a nonlinear matrix ordinary differential equation for the envelope matrix, which determines the geometry of the pulsating and rotating beam ellipse. These results provide us with a new theoretical tool to investigate the dynamics of high-intensity beams in a coupled transverse lattice. A strongly coupled lattice, a so-called N-rolling lattice, is studied as an example. It is found that strong coupling does not deteriorate the beam quality. Instead, the coupling induces beam rotation and reduces beam pulsation.« less

Light-Driven Reversible Transformation between Self-Organized Simple Cubic Lattice and Helical Superstructure Enabled by a Molecular Switch Functionalized Nanocage.

PubMed

Zhou, Kang; Bisoyi, Hari Krishna; Jin, Jian-Qiu; Yuan, Cong-Long; Liu, Zhen; Shen, Dong; Lu, Yan-Qing; Zheng, Zhi-Gang; Zhang, Weian; Li, Quan

2018-04-23

Self-organized stimuli-responsive smart materials with adjustable attributes are highly desirable for a plethora of device applications. Simple cubic lattice is quite uncommon in soft condensed matter due to its lower packing factor. Achieving a stable simple cubic soft lattice and endowing such a lattice with dynamic reconstruction capability solely by a facile light irradiation are of paramount significance for both fundamental studies and engineering explorations. Herein, an elegant stable self-organized simple cubic soft lattice, i.e., blue phase II, in a chiral liquid crystal (LC) system is disclosed, which is stable down to room temperature and exhibits both reversible lattice deformation and transformation to a helical superstructure, i.e., cholesteric LC, by light stimulation. Such an amazing trait is attained by doping a judiciously designed achiral photoresponsive molecular switch functionalized polyhedral oligomeric silsesquioxane nanocage into a chiral LC host. An unprecedented reversible collapse and reconstruction of such a high symmetric simple cubic blue phase II driven by light has been achieved. Furthermore, a well-defined conglomerate micropattern composed of simple cubic soft lattice and helical superstructure, which is challenging to fabricate in organic and inorganic crystalline materials, is produced using photomasking technology. Moreover, the promising photonic application based on such a micropattern is demonstrated. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Habitat connectivity and local conditions shape taxonomic and functional diversity of arthropods on green roofs.

PubMed

Braaker, Sonja; Obrist, Martin Karl; Ghazoul, Jaboury; Moretti, Marco

2017-05-01

Increasing development of urban environments creates high pressure on green spaces with potential negative impacts on biodiversity and ecosystem services. There is growing evidence that green roofs - rooftops covered with vegetation - can contribute mitigate the loss of urban green spaces by providing new habitats for numerous arthropod species. Whether green roofs can contribute to enhance taxonomic and functional diversity and increase connectivity across urbanized areas remains, however, largely unknown. Furthermore, only limited information is available on how environmental conditions shape green roof arthropod communities. We investigated the community composition of arthropods (Apidae, Curculionidae, Araneae and Carabidae) on 40 green roofs and 40 green sites at ground level in the city of Zurich, Switzerland. We assessed how the site's environmental variables (such as area, height, vegetation, substrate and connectivity among sites) affect species richness and functional diversity using generalized linear models. We used an extension of co-inertia analysis (RLQ) and fourth-corner analysis to highlight the mechanism underlying community assemblages across taxonomic groups on green roof and ground communities. Species richness was higher at ground-level sites, while no difference in functional diversity was found between green roofs and ground sites. Green roof arthropod diversity increased with higher connectivity and plant species richness, irrespective of substrate depth, height and area of green roofs. The species trait analysis reviewed the mechanisms related to the environmental predictors that shape the species assemblages of the different taxa at ground and roof sites. Our study shows the important contribution of green roofs in maintaining high functional diversity of arthropod communities across different taxonomic groups, despite their lower species richness compared with ground sites. Species communities on green roofs revealed to be characterized by specific trait assemblages. The study also provides details on the environmental conditions that influence arthropod diversity and gives new perspectives on how the design of green roofs can be improved to increase their ecological value. Furthermore, the study highlights the importance of integrating green roofs in planning policies which aim to enhance urban habitat connectivity. © 2017 The Authors. Journal of Animal Ecology © 2017 British Ecological Society.

Green tea (Camellia sinensis) catechins and vascular function.

PubMed

Moore, Rosalind J; Jackson, Kim G; Minihane, Anne M

2009-12-01

The health benefits of green tea (Camellia sinensis) catechins are becoming increasingly recognised. Amongst the proposed benefits are the maintenance of endothelial function and vascular homeostasis and an associated reduction in atherogenesis and CVD risk. The mounting evidence for the influential effect of green tea catechins on vascular function from epidemiological, human intervention and animal studies is subject to review together with exploration of the potential mechanistic pathways involved. Epigallocatechin-3-gallate, one of the most abundant and widely studied catechin found in green tea, will be prominent in the present review. Since there is a substantial inconsistency in the published data with regards to the impact of green tea catechins on vascular function, evaluation and interpretation of the inter- and intra-study variability is included. In conclusion, a positive effect of green tea catechins on vascular function is becoming apparent. Further studies in animal and cell models using physiological concentrations of catechins and their metabolites are warranted in order to gain some insight into the physiology and molecular basis of the observed beneficial effects.

Roughness in Lattice Ordered Effect Algebras

PubMed Central

Xin, Xiao Long; Hua, Xiu Juan; Zhu, Xi

2014-01-01

Many authors have studied roughness on various algebraic systems. In this paper, we consider a lattice ordered effect algebra and discuss its roughness in this context. Moreover, we introduce the notions of the interior and the closure of a subset and give some of their properties in effect algebras. Finally, we use a Riesz ideal induced congruence and define a function e(a, b) in a lattice ordered effect algebra E and build a relationship between it and congruence classes. Then we study some properties about approximation of lattice ordered effect algebras. PMID:25170523

Wave-function-renormalization effects in resonantly enhanced tunneling

NASA Astrophysics Data System (ADS)

Lörch, N.; Pepe, F. V.; Lignier, H.; Ciampini, D.; Mannella, R.; Morsch, O.; Arimondo, E.; Facchi, P.; Florio, G.; Pascazio, S.; Wimberger, S.

2012-05-01

We study the time evolution of ultracold atoms in an accelerated optical lattice. For a Bose-Einstein condensate with a narrow quasimomentum distribution in a shallow optical lattice the decay of the survival probability in the ground band has a steplike structure. In this regime we establish a connection between the wave-function-renormalization parameter Z introduced by P. Facchi, H. Nakazato, and S. Pascazio [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.86.2699 86, 2699 (2001)] to characterize nonexponential decay and the phenomenon of resonantly enhanced tunneling, where the decay rate is peaked for particular values of the lattice depth and the accelerating force.

Chemically Realistic Tetrahedral Lattice Models for Polymer Chains: Application to Polyethylene Oxide.

PubMed

Dietschreit, Johannes C B; Diestler, Dennis J; Knapp, Ernst W

2016-05-10

To speed up the generation of an ensemble of poly(ethylene oxide) (PEO) polymer chains in solution, a tetrahedral lattice model possessing the appropriate bond angles is used. The distance between noncovalently bonded atoms is maintained at realistic values by generating chains with an enhanced degree of self-avoidance by a very efficient Monte Carlo (MC) algorithm. Potential energy parameters characterizing this lattice model are adjusted so as to mimic realistic PEO polymer chains in water simulated by molecular dynamics (MD), which serves as a benchmark. The MD data show that PEO chains have a fractal dimension of about two, in contrast to self-avoiding walk lattice models, which exhibit the fractal dimension of 1.7. The potential energy accounts for a mild hydrophobic effect (HYEF) of PEO and for a proper setting of the distribution between trans and gauche conformers. The potential energy parameters are determined by matching the Flory radius, the radius of gyration, and the fraction of trans torsion angles in the chain. A gratifying result is the excellent agreement of the pair distribution function and the angular correlation for the lattice model with the benchmark distribution. The lattice model allows for the precise computation of the torsional entropy of the chain. The generation of polymer conformations of the adjusted lattice model is at least 2 orders of magnitude more efficient than MD simulations of the PEO chain in explicit water. This method of generating chain conformations on a tetrahedral lattice can also be applied to other types of polymers with appropriate adjustment of the potential energy function. The efficient MC algorithm for generating chain conformations on a tetrahedral lattice is available for download at https://github.com/Roulattice/Roulattice .

LSMS

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

Eisenbach, Markus; Li, Ying Wai; Liu, Xianglin

2017-12-01

LSMS is a first principles, Density Functional theory based, electronic structure code targeted mainly at materials applications. LSMS calculates the local spin density approximation to the diagonal part of the electron Green's function. The electron/spin density and energy are easily determined once the Green's function is known. Linear scaling with system size is achieved in the LSMS by using several unique properties of the real space multiple scattering approach to the Green's function.

Bio-inspired colorimetric film based on hygroscopic coloration of longhorn beetles (Tmesisternus isabellae)

PubMed Central

Seo, Han-bok; Lee, Seung-Yop

2017-01-01

Structure-dependent colour is caused by the interaction of light with photonic crystal structures rather than pigments. The elytra of longhorn beetles Tmesisternus isabellae appear to be iridescent green in a dry state and turn to red when exposed to humidity. Based on the hygroscopic colouration of the longhorn beetle, we have developed centimeter-scale colorimetric opal films using a novel self-assembly method. The micro-channel assisted assembly technique adopts both natural evaporation and rotational forced drying, enhancing the surface binding of silica particles and the packing density by reducing the lattice constant and structural defects. The fabricated large-scale photonic film changes its structural colour from green to red when exposed to water vapour, similarly to the colorimetric feature of the longhorn beetle. The humidity-dependent colour change of the opal film is shown to be reversible and durable over five-hundred cycles of wetting and drying. PMID:28322307

Bio-inspired colorimetric film based on hygroscopic coloration of longhorn beetles (Tmesisternus isabellae)

NASA Astrophysics Data System (ADS)

Seo, Han-Bok; Lee, Seung-Yop

2017-03-01

Structure-dependent colour is caused by the interaction of light with photonic crystal structures rather than pigments. The elytra of longhorn beetles Tmesisternus isabellae appear to be iridescent green in a dry state and turn to red when exposed to humidity. Based on the hygroscopic colouration of the longhorn beetle, we have developed centimeter-scale colorimetric opal films using a novel self-assembly method. The micro-channel assisted assembly technique adopts both natural evaporation and rotational forced drying, enhancing the surface binding of silica particles and the packing density by reducing the lattice constant and structural defects. The fabricated large-scale photonic film changes its structural colour from green to red when exposed to water vapour, similarly to the colorimetric feature of the longhorn beetle. The humidity-dependent colour change of the opal film is shown to be reversible and durable over five-hundred cycles of wetting and drying.

Maximum entropy formalism for the analytic continuation of matrix-valued Green's functions

NASA Astrophysics Data System (ADS)

Kraberger, Gernot J.; Triebl, Robert; Zingl, Manuel; Aichhorn, Markus

2017-10-01

We present a generalization of the maximum entropy method to the analytic continuation of matrix-valued Green's functions. To treat off-diagonal elements correctly based on Bayesian probability theory, the entropy term has to be extended for spectral functions that are possibly negative in some frequency ranges. In that way, all matrix elements of the Green's function matrix can be analytically continued; we introduce a computationally cheap element-wise method for this purpose. However, this method cannot ensure important constraints on the mathematical properties of the resulting spectral functions, namely positive semidefiniteness and Hermiticity. To improve on this, we present a full matrix formalism, where all matrix elements are treated simultaneously. We show the capabilities of these methods using insulating and metallic dynamical mean-field theory (DMFT) Green's functions as test cases. Finally, we apply the methods to realistic material calculations for LaTiO3, where off-diagonal matrix elements in the Green's function appear due to the distorted crystal structure.

On singular and highly oscillatory properties of the Green function for ship motions

NASA Astrophysics Data System (ADS)

Chen, Xiao-Bo; Xiong Wu, Guo

2001-10-01

The Green function used for analysing ship motions in waves is the velocity potential due to a point source pulsating and advancing at a uniform forward speed. The behaviour of this function is investigated, in particular for the case when the source is located at or close to the free surface. In the far field, the Green function is represented by a single integral along one closed dispersion curve and two open dispersion curves. The single integral along the open dispersion curves is analysed based on the asymptotic expansion of a complex error function. The singular and highly oscillatory behaviour of the Green function is captured, which shows that the Green function oscillates with indefinitely increasing amplitude and indefinitely decreasing wavelength, when a field point approaches the track of the source point at the free surface. This sheds some light on the nature of the difficulties in the numerical methods used for predicting the motion of a ship advancing in waves.

Towards the simplest hydrodynamic lattice-gas model.

PubMed

Boghosian, Bruce M; Love, Peter J; Meyer, David A

2002-03-15

It has been known since 1986 that it is possible to construct simple lattice-gas cellular automata whose hydrodynamics are governed by the Navier-Stokes equations in two dimensions. The simplest such model heretofore known has six bits of state per site on a triangular lattice. In this work, we demonstrate that it is possible to construct a model with only five bits of state per site on a Kagome lattice. Moreover, the model has a simple, deterministic set of collision rules and is easily implemented on a computer. In this work, we derive the equilibrium distribution function for this lattice-gas automaton and carry out the Chapman-Enskog analysis to determine the form of the Navier-Stokes equations.

On Born's Conjecture about Optimal Distribution of Charges for an Infinite Ionic Crystal

NASA Astrophysics Data System (ADS)

Bétermin, Laurent; Knüpfer, Hans

2018-04-01

We study the problem for the optimal charge distribution on the sites of a fixed Bravais lattice. In particular, we prove Born's conjecture about the optimality of the rock salt alternate distribution of charges on a cubic lattice (and more generally on a d-dimensional orthorhombic lattice). Furthermore, we study this problem on the two-dimensional triangular lattice and we prove the optimality of a two-component honeycomb distribution of charges. The results hold for a class of completely monotone interaction potentials which includes Coulomb-type interactions for d≥3 . In a more general setting, we derive a connection between the optimal charge problem and a minimization problem for the translated lattice theta function.

Combining Density Functional Theory and Green's Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional.

PubMed

Kananenka, Alexei A; Zgid, Dominika

2017-11-14

We present a rigorous framework which combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short- and long-range components. Short-range contribution to the total energy and exchange-correlation potential is provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Green's function method. Such a hybrid results in a nonlocal, dynamic, and orbital-dependent exchange-correlation functional of a single-particle Green's function. In particular, we present a range-separated hybrid functional called srSVWN5-lrGF2 which combines the local-density approximation and the second-order Green's function theory. We illustrate that similarly to density functional approximations, the new functional is weakly basis-set dependent. Furthermore, it offers an improved description of the short-range dynamic correlation. The many-body contribution to the functional mitigates the many-electron self-interaction error present in many density functional approximations and provides a better description of molecular properties. Additionally, we illustrate that the new functional can be used to scale down the self-energy and, therefore, introduce an additional sparsity to the self-energy matrix that in the future can be exploited in calculations for large molecules or periodic systems.

Role of the Euclidean signature in lattice calculations of quasidistributions and other nonlocal matrix elements

NASA Astrophysics Data System (ADS)

Briceño, Raúl A.; Hansen, Maxwell T.; Monahan, Christopher J.

2017-07-01

Lattice quantum chromodynamics (QCD) provides the only known systematic, nonperturbative method for first-principles calculations of nucleon structure. However, for quantities such as light-front parton distribution functions (PDFs) and generalized parton distributions (GPDs), the restriction to Euclidean time prevents direct calculation of the desired observable. Recently, progress has been made in relating these quantities to matrix elements of spatially nonlocal, zero-time operators, referred to as quasidistributions. Still, even for these time-independent matrix elements, potential subtleties have been identified in the role of the Euclidean signature. In this work, we investigate the analytic behavior of spatially nonlocal correlation functions and demonstrate that the matrix elements obtained from Euclidean lattice QCD are identical to those obtained using the Lehmann-Symanzik-Zimmermann reduction formula in Minkowski space. After arguing the equivalence on general grounds, we also show that it holds in a perturbative calculation, where special care is needed to identify the lattice prediction. Finally we present a proof of the uniqueness of the matrix elements obtained from Minkowski and Euclidean correlation functions to all order in perturbation theory.

Role of the Euclidean signature in lattice calculations of quasidistributions and other nonlocal matrix elements

DOE PAGES

Briceno, Raul A.; Hansen, Maxwell T.; Monahan, Christopher J.

2017-07-11

Lattice quantum chromodynamics (QCD) provides the only known systematic, nonperturbative method for first-principles calculations of nucleon structure. However, for quantities such as light-front parton distribution functions (PDFs) and generalized parton distributions (GPDs), the restriction to Euclidean time prevents direct calculation of the desired observable. Recently, progress has been made in relating these quantities to matrix elements of spatially nonlocal, zero-time operators, referred to as quasidistributions. Still, even for these time-independent matrix elements, potential subtleties have been identified in the role of the Euclidean signature. In this work, we investigate the analytic behavior of spatially nonlocal correlation functions and demonstrate thatmore » the matrix elements obtained from Euclidean lattice QCD are identical to those obtained using the Lehmann-Symanzik-Zimmermann reduction formula in Minkowski space. After arguing the equivalence on general grounds, we also show that it holds in a perturbative calculation, where special care is needed to identify the lattice prediction. Lastly, we present a proof of the uniqueness of the matrix elements obtained from Minkowski and Euclidean correlation functions to all order in perturbation theory.« less

Finite size effects in the thermodynamics of a free neutral scalar field

NASA Astrophysics Data System (ADS)

Parvan, A. S.

2018-04-01

The exact analytical lattice results for the partition function of the free neutral scalar field in one spatial dimension in both the configuration and the momentum space were obtained in the framework of the path integral method. The symmetric square matrices of the bilinear forms on the vector space of fields in both configuration space and momentum space were found explicitly. The exact lattice results for the partition function were generalized to the three-dimensional spatial momentum space and the main thermodynamic quantities were derived both on the lattice and in the continuum limit. The thermodynamic properties and the finite volume corrections to the thermodynamic quantities of the free real scalar field were studied. We found that on the finite lattice the exact lattice results for the free massive neutral scalar field agree with the continuum limit only in the region of small values of temperature and volume. However, at these temperatures and volumes the continuum physical quantities for both massive and massless scalar field deviate essentially from their thermodynamic limit values and recover them only at high temperatures or/and large volumes in the thermodynamic limit.

Semi-analytical solution for the generalized absorbing boundary condition in molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Lee, Chung-Shuo; Chen, Yan-Yu; Yu, Chi-Hua; Hsu, Yu-Chuan; Chen, Chuin-Shan

2017-07-01

We present a semi-analytical solution of a time-history kernel for the generalized absorbing boundary condition in molecular dynamics (MD) simulations. To facilitate the kernel derivation, the concept of virtual atoms in real space that can conform with an arbitrary boundary in an arbitrary lattice is adopted. The generalized Langevin equation is regularized using eigenvalue decomposition and, consequently, an analytical expression of an inverse Laplace transform is obtained. With construction of dynamical matrices in the virtual domain, a semi-analytical form of the time-history kernel functions for an arbitrary boundary in an arbitrary lattice can be found. The time-history kernel functions for different crystal lattices are derived to show the generality of the proposed method. Non-equilibrium MD simulations in a triangular lattice with and without the absorbing boundary condition are conducted to demonstrate the validity of the solution.

Lattice dynamical and dielectric properties of L-amino acids

NASA Astrophysics Data System (ADS)

Tulip, P. R.; Clark, S. J.

2006-08-01

We present the results of ab initio calculations of the lattice dynamical and dielectric properties of the L-amino acids L-alanine, L-leucine, and L-isoleucine. Normal-mode frequencies and dielectric permittivity tensors are obtained using density-functional perturbation theory implemented within the plane-wave pseudopotential approximation. IR spectra are calculated and are used to analyze the effects of intermolecular interactions and zwitterionization upon the lattice dynamics. It is found that vibronic modes associated with the carboxy and amino functional groups undergo modification from their free-molecule values due to the presence of hydrogen bonds. The role of macroscopic electric fields set up by zone-center normal modes in the lattice dynamics is investigated by analysis of the Born effective charge. Calculated permittivity tensors are found to be greater than would be obtained by a naive use of the isolated molecular values, indicating the role of intermolecular interactions in increasing molecular polarizability.

Electronegative Guests in CoSb 3

DOE PAGES

Duan, Bo; Yang, Jiong; Salvador, James R.; ...

2016-04-19

Introducing guests into a host framework to form a so called inclusion compound can be used to design materials with new and fascinating functionalities. The vast majority of inclusion compounds have electropositive guests with neutral or negatively charged frameworks. Here, we show a series of electronegative guest filled skutterudites with inverse polarity. The strong covalent guest-host interactions observed for the electronegative group VIA guests, i.e., S and Se, feature a unique localized cluster vibration which significantly influences the lattice dynamics, together with the point-defect scattering caused by element substitutions, resulting in very low lattice thermal conductivity values. The findings ofmore » electronegative guests provide a new perspective for guest-filling in skutterudites, and the covalent filler/lattice interactions lead to an unusual lattice dynamics phenomenon which can be used for designing high-efficiency thermoelectric materials and novel functional inclusion compounds with open structures.« less

Improved surface-wave retrieval from ambient seismic noise by multi-dimensional deconvolution

NASA Astrophysics Data System (ADS)

Wapenaar, Kees; Ruigrok, Elmer; van der Neut, Joost; Draganov, Deyan

2011-01-01

The methodology of surface-wave retrieval from ambient seismic noise by crosscorrelation relies on the assumption that the noise field is equipartitioned. Deviations from equipartitioning degrade the accuracy of the retrieved surface-wave Green's function. A point-spread function, derived from the same ambient noise field, quantifies the smearing in space and time of the virtual source of the Green's function. By multidimensionally deconvolving the retrieved Green's function by the point-spread function, the virtual source becomes better focussed in space and time and hence the accuracy of the retrieved surface-wave Green's function may improve significantly. We illustrate this at the hand of a numerical example and discuss the advantages and limitations of this new methodology.

Renormalizability of quasiparton distribution functions

DOE PAGES

Ishikawa, Tomomi; Ma, Yan-Qing; Qiu, Jian-Wei; ...

2017-11-21

Quasi-parton distribution functions have received a lot of attentions in both perturbative QCD and lattice QCD communities in recent years because they not only carry good information on the parton distribution functions, but also could be evaluated by lattice QCD simulations. However, unlike the parton distribution functions, the quasi-parton distribution functions have perturbative ultraviolet power divergences because they are not defined by twist-2 operators. Here in this article, we identify all sources of ultraviolet divergences for the quasi-parton distribution functions in coordinate-space, and demonstrated that power divergences, as well as all logarithmic divergences can be renormalized multiplicatively to all ordersmore » in QCD perturbation theory.« less

Renormalizability of quasiparton distribution functions

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

Ishikawa, Tomomi; Ma, Yan-Qing; Qiu, Jian-Wei

Quasi-parton distribution functions have received a lot of attentions in both perturbative QCD and lattice QCD communities in recent years because they not only carry good information on the parton distribution functions, but also could be evaluated by lattice QCD simulations. However, unlike the parton distribution functions, the quasi-parton distribution functions have perturbative ultraviolet power divergences because they are not defined by twist-2 operators. Here in this article, we identify all sources of ultraviolet divergences for the quasi-parton distribution functions in coordinate-space, and demonstrated that power divergences, as well as all logarithmic divergences can be renormalized multiplicatively to all ordersmore » in QCD perturbation theory.« less

The GreenCut: re-evaluation of physiological role of previously studied proteins and potential novel protein functions.

PubMed

Heinnickel, Mark L; Grossman, Arthur R

2013-10-01

Based on comparative genomics, a list of proteins present in the green algal, flowering and nonflowering plant lineages, but not detected in nonphotosynthetic organisms, was assembled (Merchant et al., Science 318:245-250, 2007; Karpowicz et al., J Biol Chem 286:21427-21439, 2011). This protein grouping, previously designated the GreenCut, was established using stringent comparative genomic criteria; they are those Chlamydomonas reinhardtii proteins with orthologs in Arabidopsis thaliana, Physcomitrella patens, Oryza sativa, Populus tricocarpa and at least one of the three Ostreococcus species with fully sequenced genomes, but not in bacteria, yeast, fungi or mammals. Many GreenCut proteins are also present in red algae and diatoms and a subset of 189 have been identified as encoded on nearly all cyanobacterial genomes. Of the current GreenCut proteins (597 in total), approximately half have been studied previously. The functions or activities of a number of these proteins have been deduced from phenotypic analyses of mutants (defective for genes encoding specific GreenCut proteins) of A. thaliana, and in many cases the assigned functions do not exist in C. reinhardtii. Therefore, precise physiological functions of several previously studied GreenCut proteins are still not clear. The GreenCut also contains a number of proteins with certain conserved domains. Three of the most highly conserved domains are the FK506 binding, cyclophilin and PAP fibrillin domains; most members of these gene families are not well characterized. In general, our analysis of the GreenCut indicates that many processes critical to green lineage organisms remain unstudied or poorly characterized. We have begun to examine the functions of some GreenCut proteins in detail. For example, our work on the CPLD38 protein has demonstrated that it has an essential role in photosynthetic function and the stability of the cytochrome b 6 f complex.

Unified double- and single-sided homogeneous Green's function representations

NASA Astrophysics Data System (ADS)

Wapenaar, Kees; van der Neut, Joost; Slob, Evert

2016-06-01

In wave theory, the homogeneous Green's function consists of the impulse response to a point source, minus its time-reversal. It can be represented by a closed boundary integral. In many practical situations, the closed boundary integral needs to be approximated by an open boundary integral because the medium of interest is often accessible from one side only. The inherent approximations are acceptable as long as the effects of multiple scattering are negligible. However, in case of strongly inhomogeneous media, the effects of multiple scattering can be severe. We derive double- and single-sided homogeneous Green's function representations. The single-sided representation applies to situations where the medium can be accessed from one side only. It correctly handles multiple scattering. It employs a focusing function instead of the backward propagating Green's function in the classical (double-sided) representation. When reflection measurements are available at the accessible boundary of the medium, the focusing function can be retrieved from these measurements. Throughout the paper, we use a unified notation which applies to acoustic, quantum-mechanical, electromagnetic and elastodynamic waves. We foresee many interesting applications of the unified single-sided homogeneous Green's function representation in holographic imaging and inverse scattering, time-reversed wave field propagation and interferometric Green's function retrieval.

Nonperturbative study of the four gluon vertex

NASA Astrophysics Data System (ADS)

Binosi, D.; Ibañez, D.; Papavassiliou, J.

2014-09-01

In this paper we study the nonperturbative structure of the SU(3) four-gluon vertex in the Landau gauge, concentrating on contributions quadratic in the metric. We employ an approximation scheme where "one-loop" diagrams are computed using fully dressed gluon and ghost propagators, and tree-level vertices. When a suitable kinematical configuration depending on a single momentum scale p is chosen, only two structures emerge: the tree-level four-gluon vertex, and a tensor orthogonal to it. A detailed numerical analysis reveals that the form factor associated with this latter tensor displays a change of sign (zero-crossing) in the deep infrared, and finally diverges logarithmically. The origin of this characteristic behavior is proven to be entirely due to the masslessness of the ghost propagators forming the corresponding ghost-loop diagram, in close analogy to a similar effect established for the three-gluon vertex. However, in the case at hand, and under the approximations employed, this particular divergence does not affect the form factor proportional to the tree-level tensor, which remains finite in the entire range of momenta, and deviates moderately from its naive tree-level value. It turns out that the kinematic configuration chosen is ideal for carrying out lattice simulations, because it eliminates from the connected Green's function all one-particle reducible contributions, projecting out the genuine one-particle irreducible vertex. Motivated by this possibility, we discuss in detail how a hypothetical lattice measurement of this quantity would compare to the results presented here, and the potential interference from an additional tensorial structure, allowed by Bose symmetry, but not encountered within our scheme.

Lattice gauge theory for QCD

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

DeGrand, T.

1997-06-01

These lectures provide an introduction to lattice methods for nonperturbative studies of Quantum Chromodynamics. Lecture 1: Basic techniques for QCD and results for hadron spectroscopy using the simplest discretizations; lecture 2: Improved actions--what they are and how well they work; lecture 3: SLAC physics from the lattice-structure functions, the mass of the glueball, heavy quarks and {alpha}{sub s} (M{sub z}), and B-{anti B} mixing. 67 refs., 36 figs.

Detecting the BCS pairing amplitude via a sudden lattice ramp in a honeycomb lattice

NASA Astrophysics Data System (ADS)

Tiesinga, Eite; Nuske, Marlon; Mathey, Ludwig

2016-05-01

We determine the exact time evolution of an initial Bardeen-Cooper-Schrieffer (BCS) state of ultra-cold atoms in a hexagonal optical lattice. The dynamical evolution is triggered by ramping the lattice potential up, such that the interaction strength Uf is much larger than the hopping amplitude Jf. The quench initiates collective oscillations with frequency | Uf | /(2 π) in the momentum occupation numbers and imprints an oscillating phase with the same frequency on the order parameter Δ. The latter is not reproduced by treating the time evolution in mean-field theory. The momentum density-density or noise correlation functions oscillate at frequency | Uf | /(2 π) as well as its second harmonic. For a very deep lattice, with negligible tunneling energy, the oscillations of momentum occupation numbers are undamped. Non-zero tunneling after the quench leads to dephasing of the different momentum modes and a subsequent damping of the oscillations. This occurs even for a finite-temperature initial BCS state, but not for a non-interacting Fermi gas. We therefore propose to use this dephasing to detect a BCS state. Finally, we predict that the noise correlation functions in a honeycomb lattice will develop strong anti-correlations near the Dirac point. We acknowledge funding from the National Science Foundation.

Nonequilibrium Green's function theory for nonadiabatic effects in quantum electron transport

NASA Astrophysics Data System (ADS)

Kershaw, Vincent F.; Kosov, Daniel S.

2017-12-01

We develop nonequilibrium Green's function-based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow and fast time scales in the equations of motion for Green's functions by means of the Wigner representation. Time derivatives with respect to central time serve as a small parameter in the perturbative expansion enabling the computation of nonadiabatic corrections to molecular Green's functions. Consequently, we produce a series of analytic expressions for non-adiabatic electronic Green's functions (up to the second order in the central time derivatives), which depend not solely on the instantaneous molecular geometry but likewise on nuclear velocities and accelerations. An extended formula for electric current is derived which accounts for the non-adiabatic corrections. This theory is concisely illustrated by the calculations on a model molecular junction.

Nonequilibrium Green's function theory for nonadiabatic effects in quantum electron transport.

PubMed

Kershaw, Vincent F; Kosov, Daniel S

2017-12-14

We develop nonequilibrium Green's function-based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow and fast time scales in the equations of motion for Green's functions by means of the Wigner representation. Time derivatives with respect to central time serve as a small parameter in the perturbative expansion enabling the computation of nonadiabatic corrections to molecular Green's functions. Consequently, we produce a series of analytic expressions for non-adiabatic electronic Green's functions (up to the second order in the central time derivatives), which depend not solely on the instantaneous molecular geometry but likewise on nuclear velocities and accelerations. An extended formula for electric current is derived which accounts for the non-adiabatic corrections. This theory is concisely illustrated by the calculations on a model molecular junction.

The Euclidean scalar Green function in the five-dimensional Kaluza-Klein magnetic monopole space-time

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

Bezerra de Mello, E.R.

2006-01-15

In this paper we present, in a integral form, the Euclidean Green function associated with a massless scalar field in the five-dimensional Kaluza-Klein magnetic monopole superposed to a global monopole, admitting a nontrivial coupling between the field with the geometry. This Green function is expressed as the sum of two contributions: the first one related with uncharged component of the field, is similar to the Green function associated with a scalar field in a four-dimensional global monopole space-time. The second contains the information of all the other components. Using this Green function it is possible to study the vacuum polarizationmore » effects on this space-time. Explicitly we calculate the renormalized vacuum expectation value <{phi}{sup *}(x){phi}(x)>{sub Ren}, which by its turn is also expressed as the sum of two contributions.« less

Precise determination of lattice phase shifts and mixing angles

DOE PAGES

Lu, Bing -Nan; Lähde, Timo A.; Lee, Dean; ...

2016-07-09

Here, we introduce a general and accurate method for determining lattice phase shifts and mixing angles, which is applicable to arbitrary, non-cubic lattices. Our method combines angular momentum projection, spherical wall boundaries and an adjustable auxiliary potential. This allows us to construct radial lattice wave functions and to determine phase shifts at arbitrary energies. For coupled partial waves, we use a complex-valued auxiliary potential that breaks time-reversal invariance. We benchmark our method using a system of two spin-1/2 particles interacting through a finite-range potential with a strong tensor component. We are able to extract phase shifts and mixing angles formore » all angular momenta and energies, with precision greater than that of extant methods. We discuss a wide range of applications from nuclear lattice simulations to optical lattice experiments.« less

Lattice-patterned LC-polymer composites containing various nanoparticles as additives

PubMed Central

2012-01-01

In this study, we show the effect of various nanoparticle additives on phase separation behavior of a lattice-patterned liquid crystal [LC]-polymer composite system and on interfacial properties between the LC and polymer. Lattice-patterned LC-polymer composites were fabricated by exposing to UV light a mixture of a prepolymer, an LC, and SiO2 nanoparticles positioned under a patterned photomask. This resulted in the formation of an LC and prepolymer region through phase separation. We found that the incorporation of SiO2 nanoparticles significantly affected the electro-optical properties of the lattice-patterned LC-polymer composites. This effect is a fundamental characteristic of flexible displays. The electro-optical properties depend on the size and surface functional groups of the SiO2 nanoparticles. Compared with untreated pristine SiO2 nanoparticles, which adversely affect the performance of LC molecules surrounded by polymer walls, SiO2 nanoparticles with surface functional groups were found to improve the electro-optical properties of the lattice-patterned LC-polymer composites by increasing the quantity of SiO2 nanoparticles. The surface functional groups of the SiO2 nanoparticles were closely related to the distribution of SiO2 nanoparticles in the LC-polymer composites, and they influenced the electro-optical properties of the LC molecules. It is clear from our work that the introduction of nanoparticles into a lattice-patterned LC-polymer composite provides a method for controlling and improving the composite's electro-optical properties. This technique can be used to produce flexible substrates for various flexible electronic devices. PMID:22222011

Structure and Charge Hopping Dynamics in Green Rust

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

Wander, Matthew C; Rosso, Kevin M; Schoonen, Martin A

Green rust is a family of mixed-valent iron phases formed by a number of abiotic and biotic processes under alkaline suboxic conditions. Due to its high Fe 2+ content, green rust is a potentially important phase for pollution remediation by serving as a powerful electron donor for reductive transformation. However, mechanisms of oxidation of this material are poorly understood. An essential component of the green rust structure is a mixed-valent brucite-like Fe(OH) 2 sheet comprised of a two dimensional network of edge-sharing iron octahedra. Room temperature Mössbauer spectra show a characteristic signature for intermediate valence on the iron atoms inmore » this sheet, indicative of a Fe 2+-Fe 3+ valence interchange reaction faster than approximately 10 7 s -1. Using Fe(OH) 2 as structural analogue for reduced green rust, we performed Hartree-Fock calculations on periodic slab models and cluster representations to determine the structure and hopping mobility of Fe 3+ hole polarons in this material, providing a first principles assessment of the Fe 2+-Fe 3+ valence interchange reaction rate. The calculations show that among three possible symmetry unique iron-to-iron hops within a sheet, a hop to next-nearest neighbors at an intermediate distance of 5.6 Å is the fastest. The predicted rate is on the order of 10 12 s -1 consistent the Mössbauer-based constraint. All other possibilities, including hopping across interlayer spaces, are predicted to be slower than 10 7 s -1. Collectively, the findings suggest the possibility of hole self-diffusion along sheets as a mechanism for regeneration of lattice Fe 2+ sites, consistent with previous experimental observations of edge-inward progressive oxidation of green rust.« less

Hofstadter butterfly evolution in the space of two-dimensional Bravais lattices

NASA Astrophysics Data System (ADS)

Yılmaz, F.; Oktel, M. Ö.

2017-06-01

The self-similar energy spectrum of a particle in a periodic potential under a magnetic field, known as the Hofstadter butterfly, is determined by the lattice geometry as well as the external field. Recent realizations of artificial gauge fields and adjustable optical lattices in cold-atom experiments necessitate the consideration of these self-similar spectra for the most general two-dimensional lattice. In a previous work [F. Yılmaz et al., Phys. Rev. A 91, 063628 (2015), 10.1103/PhysRevA.91.063628], we investigated the evolution of the spectrum for an experimentally realized lattice which was tuned by changing the unit-cell structure but keeping the square Bravais lattice fixed. We now consider all possible Bravais lattices in two dimensions and investigate the structure of the Hofstadter butterfly as the lattice is deformed between lattices with different point-symmetry groups. We model the optical lattice with a sinusoidal real-space potential and obtain the tight-binding model for any lattice geometry by calculating the Wannier functions. We introduce the magnetic field via Peierls substitution and numerically calculate the energy spectrum. The transition between the two most symmetric lattices, i.e., the triangular and the square lattices, displays the importance of bipartite symmetry featuring deformation as well as closing of some of the major energy gaps. The transitions from the square to rectangular lattice and from the triangular to centered rectangular lattices are analyzed in terms of coupling of one-dimensional chains. We calculate the Chern numbers of the major gaps and Chern number transfer between bands during the transitions. We use gap Chern numbers to identify distinct topological regions in the space of Bravais lattices.

Green's function methods in heavy ion shielding

NASA Technical Reports Server (NTRS)

Wilson, John W.; Costen, Robert C.; Shinn, Judy L.; Badavi, Francis F.

1993-01-01

An analytic solution to the heavy ion transport in terms of Green's function is used to generate a highly efficient computer code for space applications. The efficiency of the computer code is accomplished by a nonperturbative technique extending Green's function over the solution domain. The computer code can also be applied to accelerator boundary conditions to allow code validation in laboratory experiments.

Reduced-order surrogate models for Green's functions in black hole spacetimes

NASA Astrophysics Data System (ADS)

Galley, Chad; Wardell, Barry

2016-03-01

The fundamental nature of linear wave propagation in curved spacetime is encoded in the retarded Green's function (or propagator). Green's functions are useful tools because almost any field quantity of interest can be computed via convolution integrals with a source. In addition, perturbation theories involving nonlinear wave propagation can be expressed in terms of multiple convolutions of the Green's function. Recently, numerical solutions for propagators in black hole spacetimes have been found that are globally valid and accurate for computing physical quantities. However, the data generated is too large for practical use because the propagator depends on two spacetime points that must be sampled finely to yield accurate convolutions. I describe how to build a reduced-order model that can be evaluated as a substitute, or surrogate, for solutions of the curved spacetime Green's function equation. The resulting surrogate accurately and quickly models the original and out-of-sample data. I discuss applications of the surrogate, including self-consistent evolutions and waveforms of extreme mass ratio binaries. Green's function surrogate models provide a new and practical way to handle many old problems involving wave propagation and motion in curved spacetimes.

Integrated Multi-Color Light Emitting Device Made with Hybrid Crystal Structure

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor)

2017-01-01

An integrated hybrid crystal Light Emitting Diode ("LED") display device that may emit red, green, and blue colors on a single wafer. The various embodiments may provide double-sided hetero crystal growth with hexagonal wurtzite III-Nitride compound semiconductor on one side of (0001) c-plane sapphire media and cubic zinc-blended III-V or II-VI compound semiconductor on the opposite side of c-plane sapphire media. The c-plane sapphire media may be a bulk single crystalline c-plane sapphire wafer, a thin free standing c-plane sapphire layer, or crack-and-bonded c-plane sapphire layer on any substrate. The bandgap energies and lattice constants of the compound semiconductor alloys may be changed by mixing different amounts of ingredients of the same group into the compound semiconductor. The bandgap energy and lattice constant may be engineered by changing the alloy composition within the cubic group IV, group III-V, and group II-VI semiconductors and within the hexagonal III-Nitrides.

Integrated Multi-Color Light Emitting Device Made with Hybrid Crystal Structure

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor)

2016-01-01

An integrated hybrid crystal Light Emitting Diode ("LED") display device that may emit red, green, and blue colors on a single wafer. The various embodiments may provide double-sided hetero crystal growth with hexagonal wurtzite III-Nitride compound semiconductor on one side of (0001) c-plane sapphire media and cubic zinc-blended III-V or II-VI compound semiconductor on the opposite side of c-plane sapphire media. The c-plane sapphire media may be a bulk single crystalline c-plane sapphire wafer, a thin free standing c-plane sapphire layer, or crack-and-bonded c-plane sapphire layer on any substrate. The bandgap energies and lattice constants of the compound semiconductor alloys may be changed by mixing different amounts of ingredients of the same group into the compound semiconductor. The bandgap energy and lattice constant may be engineered by changing the alloy composition within the cubic group IV, group III-V, and group II-VI semiconductors and within the hexagonal III-Nitrides.

A reappraisal of drug release laws using Monte Carlo simulations: the prevalence of the Weibull function.

PubMed

Kosmidis, Kosmas; Argyrakis, Panos; Macheras, Panos

2003-07-01

To verify the Higuchi law and study the drug release from cylindrical and spherical matrices by means of Monte Carlo computer simulation. A one-dimensional matrix, based on the theoretical assumptions of the derivation of the Higuchi law, was simulated and its time evolution was monitored. Cylindrical and spherical three-dimensional lattices were simulated with sites at the boundary of the lattice having been denoted as leak sites. Particles were allowed to move inside it using the random walk model. Excluded volume interactions between the particles was assumed. We have monitored the system time evolution for different lattice sizes and different initial particle concentrations. The Higuchi law was verified using the Monte Carlo technique in a one-dimensional lattice. It was found that Fickian drug release from cylindrical matrices can be approximated nicely with the Weibull function. A simple linear relation between the Weibull function parameters and the specific surface of the system was found. Drug release from a matrix, as a result of a diffusion process assuming excluded volume interactions between the drug molecules, can be described using a Weibull function. This model, although approximate and semiempirical, has the benefit of providing a simple physical connection between the model parameters and the system geometry, which was something missing from other semiempirical models.

Temperature-dependent thermal conductivities of one-dimensional nonlinear Klein-Gordon lattices with a soft on-site potential

NASA Astrophysics Data System (ADS)

Yang, Linlin; Li, Nianbei; Li, Baowen

2014-12-01

The temperature-dependent thermal conductivities of one-dimensional nonlinear Klein-Gordon lattices with soft on-site potential (soft-KG) are investigated systematically. Similarly to the previously studied hard-KG lattices, the existence of renormalized phonons is also confirmed in soft-KG lattices. In particular, the temperature dependence of the renormalized phonon frequency predicted by a classical field theory is verified by detailed numerical simulations. However, the thermal conductivities of soft-KG lattices exhibit the opposite trend in temperature dependence in comparison with those of hard-KG lattices. The interesting thing is that the temperature-dependent thermal conductivities of both soft- and hard-KG lattices can be interpreted in the same framework of effective phonon theory. According to the effective phonon theory, the exponents of the power-law dependence of the thermal conductivities as a function of temperature are only determined by the exponents of the soft or hard on-site potentials. These theoretical predictions are consistently verified very well by extensive numerical simulations.

DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting

PubMed Central

2017-01-01

A combined experimental and theoretical approach, consisting of lattice phonon Raman spectroscopy and density functional theory (DFT) calculations, is proposed as a tool for lattice dynamics characterization and polymorph phase identification. To illustrate the reliability of the method, the lattice phonon Raman spectra of two polymorphs of the molecule 2,7-dioctyloxy[1]benzothieno[3,2-b]benzothiophene are investigated. We show that DFT calculations of the lattice vibrations based on the known crystal structures, including many-body dispersion van der Waals (MBD-vdW) corrections, predict experimental data within an accuracy of ≪5 cm–1 (≪0.6 meV). Due to the high accuracy of the simulations, they can be used to unambiguously identify different polymorphs and to characterize the nature of the lattice vibrations and their relationship to the structural properties. More generally, this work implies that DFT-MBD-vdW is a promising method to describe also other physical properties that depend on lattice dynamics like charge transport. PMID:28731723

Performance of some Ethiopian fenugreek (Trigonella foenum-graecum L.) germplasm collections as compared with the commercial variety Challa.

PubMed

Fikreselassie, Million

2012-05-01

Systematic breeding efforts on fenugreek have so far been neglected in Ethiopia. For this, 143 random samples of fenugreek accessions along with a commercial variety were used in this study to evaluate the potential of the land races. The field experiment was conducted at Haramaya University research station during 2011 main cropping season. Treatments were arranged in a 12x12 simple lattice design. The highest biomass and seed yielding accessions were generally concentrated more in the categories of yellow and green seed colors. When compared with the commercial variety, above 27% of the tested accessions performed significantly better in terms of seed yield indicating that significant yield gains could be secured by simple selection. However, further evaluation over wider environments is necessary to arrive at conclusive points for such quantitative traits. Green and yellow seeded accessions are widely distributed over all the country and over half of the accessions (63%) had green seed color. High seed yield bearing accessions were those collected from northwest and central part of Ethiopia, while accessions collected from eastern and northwestern Ethiopia were strikingly bold seed size. This variability would provide a basis for improving the crop in breeding program.

Fundamental Theory of Crystal Decomposition

DTIC Science & Technology

1991-05-01

rather than combine them as is often the case in a computation based on the density functional method.4 In the Case of a cluster embedded in a...classical lattice, special care needs to be taken to ensure that mathematical consistency is achieved between the cluster and the embedding lattice. This has...localizing potential or KKLP. Simulation of a large crystallite or an infinite lattice containing a point defect represented by a cluster and a

Relativistic central-field Green's functions for the RATIP package

NASA Astrophysics Data System (ADS)

Koval, Peter; Fritzsche, Stephan

2005-11-01

From perturbation theory, Green's functions are known for providing a simple and convenient access to the (complete) spectrum of atoms and ions. Having these functions available, they may help carry out perturbation expansions to any order beyond the first one. For most realistic potentials, however, the Green's functions need to be calculated numerically since an analytic form is known only for free electrons or for their motion in a pure Coulomb field. Therefore, in order to facilitate the use of Green's functions also for atoms and ions other than the hydrogen-like ions, here we provide an extension to the RATIP program which supports the computation of relativistic (one-electron) Green's functions in an—arbitrarily given—central-field potential V(r). Different computational modes have been implemented to define these effective potentials and to generate the radial Green's functions for all bound-state energies E<0. In addition, care has been taken to provide a user-friendly component of the RATIP package by utilizing features of the Fortran 90/95 standard such as data structures, allocatable arrays, or a module-oriented design. Program summaryTitle of program:XGREENS Catalogue number: ADWM Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWM Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:None Computer for which the new version has been tested: PC Pentium II, III, IV, Athlon Installations: University of Kassel (Germany) Operating systems: SuSE Linux 8.2, SuSE Linux 9.0 Program language used in the new version: ANSI standard Fortran 90/95 Memory required to execute with typical data: On a standard grid (400 nodes), one central-field Green's function requires about 50 kBytes in RAM while approximately 3 MBytes are needed if saved as two-dimensional array on some external disc space No. of bits in a word: Real variables of double- and quad-precision are used Peripheral used: Disk for input/output CPU time required to execute test data: 2 min on a 450 MHz Pentium III processor No. of lines in distributed program, including test data etc.: 82 042 No. of bytes in distributed program, including test data etc.: 814 096 Distribution format: tar.gz Nature of the physical problem: In atomic perturbation theory, Green's functions may help carry out the summation over the complete spectrum of atom and ions, including the (summation over the) bound states as well as an integration over the continuum [R.A. Swainson, G.W.F. Drake, J. Phys. A 24 (1991) 95]. Analytically, however, these functions are known only for free electrons ( V(r)≡0) and for electrons in a pure Coulomb field ( V(r)=-Z/r). For all other choices of the potential, in contrast, the Green's functions must be determined numerically. Method of solution: Relativistic Green's functions are generated for an arbitrary central-field potential V(r)=-Z(r)/r by using a piecewise linear approximation of the effective nuclear charge function Z(r) on some grid r(i=1,…,N): Z(r)=Z0i+Z1ir. Then, following McGuire's algorithm [E.J. McGuire, Phys. Rev. A 23 (1981) 186], the radial Green's functions are constructed from the (two) linear-independent solutions of the homogeneous equation [P. Morse, H. Feshbach, Methods of Theoretical Physics, McGraw-Hill, New York 1953 (Part 1, p. 825)]. In the computation of these radial functions, the Kummer and Tricomi functions [J. Spanier, B. Keith, An Atlas of Functions, Springer, New York, 1987] are used extensively. Restrictions onto the complexity of the problem: The main restrictions of the program concern the shape of the effective nuclear charge Z(r)=-rV(r), i.e. the choice of the potential, and the allowed energies. Apart from obeying the proper boundary conditions for a point-like nucleus, namely, Z(r→0)=Z>0 and Z(r→∞)=Z-N⩾0, the first derivative of the charge function Z(r) must be smaller than the (absolute value of the) energy of the Green's function, {∂Z(r)}/{∂r}<|E|. Unusual features of the program:XGREENS has been designed as a part of the RATIP package [S. Fritzsche, J. Elec. Spec. Rel. Phen. 114-116 (2001) 1155] for the calculation of relativistic atomic transition and ionization properties. In a short dialog at the beginning of the execution, the user can specify the choice of the potential as well as the energies and the symmetries of the radial Green's functions to be calculated. Apart from central-field Green's functions, of course, the Coulomb Green's function [P. Koval, S. Fritzsche, Comput. Phys. Comm. 152 (2003) 191] can also be computed by selecting a constant nuclear charge Z(r)=Z. In order to test the generated Green's functions, moreover, we compare the two lowest bound-state orbitals which are calculated from the Green's functions with those as generated separately for the given potential. Like the other components of the RATIP package, XGREENS makes careful use of the Fortran 90/95 standard.

ShiftNMFk 1.2

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

Alexandrov, Boian S.; Vesselinov, Velimir V.; Stanev, Valentin

The ShiftNMFk1.2 code, or as we call it, GreenNMFk, represents a hybrid algorithm combining unsupervised adaptive machine learning and Green's function inverse method. GreenNMFk allows an efficient and high performance de-mixing and feature extraction of a multitude of nonnegative signals that change their shape propagating through the medium. The signals are mixed and recorded by a network of uncorrelated sensors. The code couples Non-negative Matrix Factorization (NMF) and inverse-analysis Green's functions method. GreenNMF synergistically performs decomposition of the recorded mixtures, finds the number of the unknown sources and uses the Green's function of the governing partial differential equation to identifymore » the unknown sources and their charecteristics. GreenNMF can be applied directly to any problem controlled by a known partial-differential parabolic equation where mixtures of an unknown number of sources are measured at multiple locations. Full GreenNMFk method is a subject LANL U.S. Patent application S133364.000 August, 2017. The ShiftNMFk 1.2 version here is a toy version of this method that can work with a limited number of unknown sources (4 or less).« less

Z/sub n/ Baxter model: symmetries and the Belavin parametrization

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

Richey, M.P.; Tracy, C.A.

1986-02-01

The Z/sub n/ Baxter model is an exactly solvable lattice model in the special case of the Belavin parametrization. For this parametrization the authors calculate the partition function in an antiferromagnetic region and the order parameter in a ferromagnetic region. They find that the order parameter is expressible in terms of a modular function of level n which for n=2 is the Onsager-Yang-Baxter result. In addition they determine the symmetry group of the finite lattice partition function for the general Z/sub n/ Baxter model.

On the Asymptotic Behavior of the Kernel Function in the Generalized Langevin Equation: A One-Dimensional Lattice Model

NASA Astrophysics Data System (ADS)

Chu, Weiqi; Li, Xiantao

2018-01-01

We present some estimates for the memory kernel function in the generalized Langevin equation, derived using the Mori-Zwanzig formalism from a one-dimensional lattice model, in which the particles interactions are through nearest and second nearest neighbors. The kernel function can be explicitly expressed in a matrix form. The analysis focuses on the decay properties, both spatially and temporally, revealing a power-law behavior in both cases. The dependence on the level of coarse-graining is also studied.

Use of Green's functions in the numerical solution of two-point boundary value problems

NASA Technical Reports Server (NTRS)

Gallaher, L. J.; Perlin, I. E.

1974-01-01

This study investigates the use of Green's functions in the numerical solution of the two-point boundary value problem. The first part deals with the role of the Green's function in solving both linear and nonlinear second order ordinary differential equations with boundary conditions and systems of such equations. The second part describes procedures for numerical construction of Green's functions and considers briefly the conditions for their existence. Finally, there is a description of some numerical experiments using nonlinear problems for which the known existence, uniqueness or convergence theorems do not apply. Examples here include some problems in finding rendezvous orbits of the restricted three body system.

Analysis of Discontinuities in a Rectangular Waveguide Using Dyadic Green's Function Approach in Conjunction with Method of Moments

NASA Technical Reports Server (NTRS)

Deshpande, M. D.

1997-01-01

The dyadic Green's function for an electric current source placed in a rectangular waveguide is derived using a magnetic vector potential approach. A complete solution for the electric and magnetic fields including the source location is obtained by simple differentiation of the vector potential around the source location. The simple differentiation approach which gives electric and magnetic fields identical to an earlier derivation is overlooked by the earlier workers in the derivation of the dyadic Green's function particularly around the source location. Numerical results obtained using the Green's function approach are compared with the results obtained using the Finite Element Method (FEM).

On singular cases in the design derivative of Green's functional

NASA Technical Reports Server (NTRS)

Reiss, Robert

1987-01-01

The author's prior development of a general abstract representation for the design sensitivities of Green's functional for linear structural systems is extended to the case where the structural stiffness vanishes at an internal location. This situation often occurs in the optimal design of structures. Most optimality criteria require that optimally designed beams be statically determinate. For clamped-pinned beams, for example, this is possible only if the flexural stiffness vanishes at some intermediate location. The Green's function for such structures depends upon the stiffness and the location where it vanishes. A precise representation for Green's function's sensitivity to the location of vanishing stiffness is presented for beams and axisymmetric plates.

Role of Eu{sup 2+} on the blue‐green photoluminescence of In{sub 2}O{sub 3}:Eu{sup 2+} nanocrystals

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

Devi, Konsam Reenabati, E-mail: reena.kay14@manipuruniv.ac.in; Meetei, Sanoujam Dhiren, E-mail: sdmdhiren@gmail.com; Department of Physics, North Eastern Regional Institute of Science & Technology, Nirjuli, Itanagar 791109, Arunachal Pradesh

Blue‐green light emitting undoped and europium doped indium oxide nanocrystal were synthesized by simple precipitation method. X-ray diffraction (XRD) pattern confirmed the cubic phase of undoped and europium doped samples. Further, transmission electron microscopy (TEM), scanning electron microscopy (SEM) , energy dispersive analysis of X-rays (EDAX), Fourier transform infra-red (FT-IR), photoluminescence (PL), electron paramagnetic resonance (EPR) studies were performed to characterise the samples. PL analysis of the samples is the core of the present research. It includes excitation, emission and CIE (Commission Internationale de l’e´ clairage) studies of the samples. On doping europium to In{sub 2}O{sub 3} lattice, ln{sup 3+}more » site is substituted by Eu{sup 2+} thereby increasing the concentration of singly ionized oxygen vacancy and hence blue–green emission from the host is found to increase. Further, this increase in blue–green emission after doping may also be attributed to 4f → 5d transitions of Eu{sup 2+}. However, the blue–green PL emission is found to decrease after an optimum dopant concentration (Eu{sup 2+} = 4%) due to luminescence and size quenching. CIE co-ordinates of the samples are calculated to know colour of light emitted from the samples. It suggests that this blue–green light emitting In{sub 2}O{sub 3}: Eu{sup 2+} nanocrystals may find application in lighting such as in generation of white light. - Highlight: • XRD and TEM study confirms the synthesis of cubic doped and europium doped nanocrystals. • EPR study reveals the doped europium is in + 2 oxidation state. • Enhance PL emission intensity of host material due to increase in singly ionized oxygen vacancy and 4f–5d transitions of Eu{sup 2+} • CIE co-ordinates suggest the blue–green colour of the samples.« less

Irreducible Green's functions method for a quantum dot coupled to metallic and superconducting leads

NASA Astrophysics Data System (ADS)

Górski, Grzegorz; Kucab, Krzysztof

2017-05-01

Using irreducible Green's functions (IGF) method we analyse the Coulomb interaction dependence of the spectral functions and the transport properties of a quantum dot coupled to isotropic superconductor and metallic leads (SC-QD-N). The irreducible Green's functions method is the modification of classical equation of motion technique. The IGF scheme is based on differentiation of double-time Green's functions, both over the primary and secondary times. The IGF method allows to obtain the spectral functions for equilibrium and non-equilibrium impurity Anderson model used for SC-QD-N system. By the numerical computations, we show the change of spectral and the anomalous densities under the influence of the Coulomb interactions. The observed sign change of the anomalous spectral density can be used as the criterion of the SC singlet-Kondo singlet transition.

Symmetric and anti-symmetric LS hyperon potentials from lattice QCD

NASA Astrophysics Data System (ADS)

Ishii, Noriyoshi; Murano, Keiko; Nemura, Hidekatsu; Sasaki, Kenji; Inoue, Takashi; HAL QCD Collaboration

2014-09-01

We present recent results of odd-parity hyperon-hyperon potentials from lattice QCD. By using HAL QCD method, we generate hyperon-hyperon potentials from Nambu-Bethe-Salpeter (NBS) wave functions generated by lattice QCD simulation in the flavor SU(3) limit. Potentials in the irreducible flavor SU(3) representations are combined to make a Lambda-N potential which has a strong symmetric LS potential and a weak anti-symmetric LS potential. We discuss a possible cancellation between symmetric and anti-symmetric LS (Lambda-N) potentials after the coupled Sigma-N sector is integrated out. We present recent results of odd-parity hyperon-hyperon potentials from lattice QCD. By using HAL QCD method, we generate hyperon-hyperon potentials from Nambu-Bethe-Salpeter (NBS) wave functions generated by lattice QCD simulation in the flavor SU(3) limit. Potentials in the irreducible flavor SU(3) representations are combined to make a Lambda-N potential which has a strong symmetric LS potential and a weak anti-symmetric LS potential. We discuss a possible cancellation between symmetric and anti-symmetric LS (Lambda-N) potentials after the coupled Sigma-N sector is integrated out. This work is supported by JSPS KAKENHI Grant Number 25400244.

Coherency of seismic noise, Green functions and site effects

NASA Astrophysics Data System (ADS)

Prieto, G. A.; Beroza, G. C.

2007-12-01

The newly rediscovered methodology of cross correlating seismic noise (or seismic coda) to retrieve the Green function takes advantage of the coherency of the signals across a set of stations. Only coherent signals are expected to emerge after stacking over a long enough time. Cross-correlation has a significant disadvantage for this purpose, in that the Green function recovered is convolved with the source-time function of the noise source. For seismic waves, this can mean that the microseism peak dominates the signal. We show how the use of the transfer function between sensors provides a better resolved Green function (after inverse Fourier transform), because the deconvolution process removes the effect of the noise source-time function. In addition, we compute the coherence of the seismic noise as a function of frequency and distance, providing information about the effective frequency band over which Green function retrieval is possible. The coherence may also be used in resolution analysis for time reversal as a constraint on the de-coherence length (the distance between sensors over which the signals become uncorrelated). We use the information from the transfer function and the coherence to examine wave propagation effects (attenuation and site effects) for closely spaced stations compared to a reference station.

Lattice density functional theory for confined Ising fluids: comparison between different functional approximations in slit pore

NASA Astrophysics Data System (ADS)

Chen, Xueqian; Feng, Wei; Liu, Honglai; Hu, Ying

2016-09-01

In this paper, Lafuente and Cuesta's cluster density functional theory (CDFT) and lattice mean field approximation (LMFA) are formulated and compared within the framework of lattice density functional theory (LDFT). As a comparison, an LDFT based on our previous work on nonrandom correction to LMFA is also developed, where local density approximation is adopted on the correction. The numerical results of density distributions of an Ising fluid confined in a slit pore obtained from Monte Carlo simulation are used to check these functional approximations. Due to rational treatment on the coupling between site-excluding entropic effect and contact-attracting enthalpic effect by CDFT with Bethe-Peierls approximation (named as BPA-CDFT for short), the improvement of BPA-CDFT beyond LMFA is checked as expected. And it is interesting that our LDFT has a comparative accuracy with BPA-CDFT. Apparent differences between the profiles such as solvation force, excess adsorption quantity and interfacial tension from LMFA and non-LMFAs are found in our calculations. We also discuss some possible theoretical extensions of BPA-CDFT.

Ab initio study of the effect of vacancies on the thermal conductivity of boron arsenide

NASA Astrophysics Data System (ADS)

Protik, Nakib Haider; Carrete, Jesús; Katcho, Nebil A.; Mingo, Natalio; Broido, David

2016-07-01

Using a first principles theoretical approach, we show that vacancies give anomalously strong suppression of the lattice thermal conductivity κ of cubic Boron arsenide (BAs), which has recently been predicted to have an exceptionally high κ . This effect is tied to the unusually large phonon lifetimes in BAs and results in a stronger reduction in the BAs κ than occurs in diamond. The large changes in bonding around vacancies cannot be accurately captured using standard perturbative methods and are instead treated here using an ab initio Green function approach. As and B vacancies are found to have similar effects on κ . In contrast, we show that commonly used mass disorder models for vacancies fail for large mass ratio compounds such as BAs, incorrectly predicting much stronger (weaker) phonon scattering when the vacancy is on the heavy (light) atom site. The quantitative treatment given here contributes to fundamental understanding of the effect of point defects on thermal transport in solids and provides guidance to synthesis efforts to grow high quality BAs.

Interplay of relativistic and nonrelativistic transport in atomically precise segmented graphene nanoribbons

DOE PAGES

Yannouleas, Constantine; Romanovsky, Igor; Landman, Uzi

2015-01-20

Graphene's isolation launched explorations of fundamental relativistic physics originating from the planar honeycomb lattice arrangement of the carbon atoms, and of potential technological applications in nanoscale electronics. Bottom-up fabricated atomically-precise segmented graphene nanoribbons, SGNRs, open avenues for studies of electrical transport, coherence, and interference effects in metallic, semiconducting, and mixed GNRs, with different edge terminations. Conceptual and practical understanding of electric transport through SGNRs is gained through nonequilibrium Green's function (NEGF) conductance calculations and a Dirac continuum model that absorbs the valence-to-conductance energy gaps as position-dependent masses, including topological-in-origin mass-barriers at the contacts between segments. The continuum model reproduces themore » NEGF results, including optical Dirac Fabry-Pérot (FP) equidistant oscillations for massless relativistic carriers in metallic armchair SGNRs, and an unequally-spaced FP pattern for mixed armchair-zigzag SGNRs where carriers transit from a relativistic (armchair) to a nonrelativistic (zigzag) regime. This provides a unifying framework for analysis of coherent transport phenomena and interpretation of forthcoming experiments in SGNRs.« less

Dynamical Localization for Discrete Anderson Dirac Operators

NASA Astrophysics Data System (ADS)

Prado, Roberto A.; de Oliveira, César R.; Carvalho, Silas L.

2017-04-01

We establish dynamical localization for random Dirac operators on the d-dimensional lattice, with d\\in { 1, 2, 3} , in the three usual regimes: large disorder, band edge and 1D. These operators are discrete versions of the continuous Dirac operators and consist in the sum of a discrete free Dirac operator with a random potential. The potential is a diagonal matrix formed by different scalar potentials, which are sequences of independent and identically distributed random variables according to an absolutely continuous probability measure with bounded density and of compact support. We prove the exponential decay of fractional moments of the Green function for such models in each of the above regimes, i.e., (j) throughout the spectrum at larger disorder, (jj) for energies near the band edges at arbitrary disorder and (jjj) in dimension one, for all energies in the spectrum and arbitrary disorder. Dynamical localization in theses regimes follows from the fractional moments method. The result in the one-dimensional regime contrast with one that was previously obtained for 1D Dirac model with Bernoulli potential.

Enhanced electrocaloric effect in displacive-type organic ferroelectrics

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

Ding, L. J., E-mail: dinglinjie82@126.com; Zhong, Y.; Fan, S. W.

2015-08-07

We explore the intrinsic feature of electrocaloric effect (ECE) accompanied by ferroelectric (FE)-paraelectric (PE) transition for displacive-type organic ferroelectrics using Green's function theory. It is demonstrated that decreasing elastic constant K or increasing spin-lattice coupling λ can enhance the ECE, as well as polarization P and transition temperature T{sub C}. Indeed, one expects that the optimal operating temperature for solid-state refrigeration is around room temperature, at which the ECE achieves its maximum. As T{sub C} is tuned to ∼310 K, it presents larger ECE response and remanent polarization with lower coercive field for smaller K value, suggesting that well flexible displacive-typemore » organic ferroelectrics are excellent candidates both for electric cooling and data storage in the design of nonvolatile FE random-access memories. Furthermore, in an electric field, it provides a bridge between a Widom line that denotes FE-PE crossover above T{sub C} and a metaelectric transition line below T{sub C} that demonstrates an FE switching behavior with an antiparallel field.« less

On certain families of rational functions arising in dynamics

NASA Technical Reports Server (NTRS)

Byrnes, C. I.

1979-01-01

It is noted that linear systems, depending on parameters, can occur in diverse situations including families of rational solutions to the Korteweg-de Vries equation or to the finite Toda lattice. The inverse scattering method used by Moser (1975) to obtain canonical coordinates for the finite homogeneous Toda lattice can be used for the synthesis of RC networks. It is concluded that the multivariable RC setting is ideal for the analysis of the periodic Toda lattice.

Application of graph theory to the statistical thermodynamics of lattice polymers. I. Elements of theory and test for dimers

NASA Astrophysics Data System (ADS)

Brazhnik, Olga D.; Freed, Karl F.

1996-07-01

The lattice cluster theory (LCT) is extended to enable inclusion of longer range correlation contributions to the partition function of lattice model polymers in the athermal limit. A diagrammatic technique represents the expansion of the partition function in powers of the inverse lattice coordination number. Graph theory is applied to sort, classify, and evaluate the numerous diagrams appearing in higher orders. New general theorems are proven that provide a significant reduction in the computational labor required to evaluate the contributions from higher order correlations. The new algorithm efficiently generates the correction to the Flory mean field approximation from as many as eight sterically interacting bonds. While the new results contain the essential ingredients for treating a system of flexible chains with arbitrary lengths and concentrations, the complexity of our new algorithm motivates us to test the theory here for the simplest case of a system of lattice dimers by comparison to the dimer packing entropies from the work of Gaunt. This comparison demonstrates that the eight bond LCT is exact through order φ5 for dimers in one through three dimensions, where φ is the volume fraction of dimers. A subsequent work will use the contracted diagrams, derived and tested here, to treat the packing entropy for a system of flexible N-mers at a volume fraction of φ on hypercubic lattices.

Critical slowing down in driven-dissipative Bose-Hubbard lattices

NASA Astrophysics Data System (ADS)

Vicentini, Filippo; Minganti, Fabrizio; Rota, Riccardo; Orso, Giuliano; Ciuti, Cristiano

2018-01-01

We explore theoretically the dynamical properties of a first-order dissipative phase transition in coherently driven Bose-Hubbard systems, describing, e.g., lattices of coupled nonlinear optical cavities. Via stochastic trajectory calculations based on the truncated Wigner approximation, we investigate the dynamical behavior as a function of system size for one-dimensional (1D) and 2D square lattices in the regime where mean-field theory predicts nonlinear bistability. We show that a critical slowing down emerges for increasing number of sites in 2D square lattices, while it is absent in 1D arrays. We characterize the peculiar properties of the collective phases in the critical region.

Lattice gas simulations of dynamical geometry in one dimension.

PubMed

Love, Peter J; Boghosian, Bruce M; Meyer, David A

2004-08-15

We present numerical results obtained using a lattice gas model with dynamical geometry. The (irreversible) macroscopic behaviour of the geometry (size) of the lattice is discussed in terms of a simple scaling theory and obtained numerically. The emergence of irreversible behaviour from the reversible microscopic lattice gas rules is discussed in terms of the constraint that the macroscopic evolution be reproducible. The average size of the lattice exhibits power-law growth with exponent at late times. The deviation of the macroscopic behaviour from reproducibility for particular initial conditions ('rogue states') is investigated as a function of system size. The number of such 'rogue states' is observed to decrease with increasing system size. Two mean-field analyses of the macroscopic behaviour are also presented. Copyright 2004 The Royal Society

Pinch technique and the Batalin-Vilkovisky formalism

NASA Astrophysics Data System (ADS)

Binosi, Daniele; Papavassiliou, Joannis

2002-07-01

In this paper we take the first step towards a nondiagrammatic formulation of the pinch technique. In particular we proceed into a systematic identification of the parts of the one-loop and two-loop Feynman diagrams that are exchanged during the pinching process in terms of unphysical ghost Green's functions; the latter appear in the standard Slavnov-Taylor identity satisfied by the tree-level and one-loop three-gluon vertex. This identification allows for the consistent generalization of the intrinsic pinch technique to two loops, through the collective treatment of entire sets of diagrams, instead of the laborious algebraic manipulation of individual graphs, and sets up the stage for the generalization of the method to all orders. We show that the task of comparing the effective Green's functions obtained by the pinch technique with those computed in the background field method Feynman gauge is significantly facilitated when employing the powerful quantization framework of Batalin and Vilkovisky. This formalism allows for the derivation of a set of useful nonlinear identities, which express the background field method Green's functions in terms of the conventional (quantum) ones and auxiliary Green's functions involving the background source and the gluonic antifield; these latter Green's functions are subsequently related by means of a Schwinger-Dyson type of equation to the ghost Green's functions appearing in the aforementioned Slavnov-Taylor identity.

A single-sided representation for the homogeneous Green's function of a unified scalar wave equation.

PubMed

Wapenaar, Kees

2017-06-01

A unified scalar wave equation is formulated, which covers three-dimensional (3D) acoustic waves, 2D horizontally-polarised shear waves, 2D transverse-electric EM waves, 2D transverse-magnetic EM waves, 3D quantum-mechanical waves and 2D flexural waves. The homogeneous Green's function of this wave equation is a combination of the causal Green's function and its time-reversal, such that their singularities at the source position cancel each other. A classical representation expresses this homogeneous Green's function as a closed boundary integral. This representation finds applications in holographic imaging, time-reversed wave propagation and Green's function retrieval by cross correlation. The main drawback of the classical representation in those applications is that it requires access to a closed boundary around the medium of interest, whereas in many practical situations the medium can be accessed from one side only. Therefore, a single-sided representation is derived for the homogeneous Green's function of the unified scalar wave equation. Like the classical representation, this single-sided representation fully accounts for multiple scattering. The single-sided representation has the same applications as the classical representation, but unlike the classical representation it is applicable in situations where the medium of interest is accessible from one side only.

Green synthesis of Si-incorporated hydroxyapatite using sodium metasilicate as silicon precursor and in vitro antibiotic release studies.

PubMed

Abinaya Sindu, P; Kolanthai, Elayaraja; Suganthi, R V; Thanigai Arul, K; Manikandan, E; Catalani, Luiz H; Narayana Kalkura, S

2017-10-01

The aim of the current study is to synthesize nanosized silicon incorporated HAp (Si-HAP) using sodium metasilicate as the silicon source. The sol-gel derived samples were further subjected to microwave irradiation. Incorporation of Si into HAp did not alter the HAp phase, as confirmed by the X-ray diffraction analysis (XRD). Moreover, variation in the lattice parameters of the Si-incorporated HAp indicates that Si is substituted into the HAp lattice. The decrease in the intensity of the peaks attributed to hydroxyl groups, which appeared in the FTIR and Raman spectra of Si-HAp, further confirms the Si substitution in HAp lattices. The silicon incorporation enhanced the nanorods length by 70%, when compared to that of pure HAp. Microwave irradiation improved the crystallinity of Si-HAp when compared to as-synthesized Si-HAp samples. As-synthesized Si-incorporated HAp sample showed an intense blue emission under UV excitation. Microwave irradiation reduced the intensity of blue emission and exhibited red shift due to the reduction of defects in the Si-HAp crystal. The morphological change from rod to spherical and ribbon-like forms was observed with an increase in silicon content. Further, Si-HAp exhibited better bioactivity and low dissolution rate. Initially there was a burst release of amoxicillin from all the samples, subsequently it followed a sustained release. The microwave-irradiated HAp showed extended period of sustained release than that of as-synthesized HAp and Si-HAp. Similarly, the microwave-irradiated Si-incorporated samples exhibited prolonged drug release, as compared to that of the as-synthesized samples. Hence, Si-HAp is rapidly synthesized by a simple and cost effective method without inducing any additional phases, as compared to the conventional sintering process. This study provides a new insight into the rapid green synthesis of Si-HAp. Si-HAp could emerge as a promising material for the bone tissue replacement and as a drug delivery system. Copyright © 2017 Elsevier B.V. All rights reserved.

Overcomplete compact representation of two-particle Green's functions

NASA Astrophysics Data System (ADS)

Shinaoka, Hiroshi; Otsuki, Junya; Haule, Kristjan; Wallerberger, Markus; Gull, Emanuel; Yoshimi, Kazuyoshi; Ohzeki, Masayuki

2018-05-01

Two-particle Green's functions and the vertex functions play a critical role in theoretical frameworks for describing strongly correlated electron systems. However, numerical calculations at the two-particle level often suffer from large computation time and massive memory consumption. We derive a general expansion formula for the two-particle Green's functions in terms of an overcomplete representation based on the recently proposed "intermediate representation" basis. The expansion formula is obtained by decomposing the spectral representation of the two-particle Green's function. We demonstrate that the expansion coefficients decay exponentially, while all high-frequency and long-tail structures in the Matsubara-frequency domain are retained. This representation therefore enables efficient treatment of two-particle quantities and opens a route to the application of modern many-body theories to realistic strongly correlated electron systems.

Band-limited Green's Functions for Quantitative Evaluation of Acoustic Emission Using the Finite Element Method

NASA Technical Reports Server (NTRS)

Leser, William P.; Yuan, Fuh-Gwo; Leser, William P.

2013-01-01

A method of numerically estimating dynamic Green's functions using the finite element method is proposed. These Green's functions are accurate in a limited frequency range dependent on the mesh size used to generate them. This range can often match or exceed the frequency sensitivity of the traditional acoustic emission sensors. An algorithm is also developed to characterize an acoustic emission source by obtaining information about its strength and temporal dependence. This information can then be used to reproduce the source in a finite element model for further analysis. Numerical examples are presented that demonstrate the ability of the band-limited Green's functions approach to determine the moment tensor coefficients of several reference signals to within seven percent, as well as accurately reproduce the source-time function.

The Cauchy Two-Matrix Model, C-Toda Lattice and CKP Hierarchy

NASA Astrophysics Data System (ADS)

Li, Chunxia; Li, Shi-Hao

2018-06-01

This paper mainly talks about the Cauchy two-matrix model and its corresponding integrable hierarchy with the help of orthogonal polynomial theory and Toda-type equations. Starting from the symmetric reduction in Cauchy biorthogonal polynomials, we derive the Toda equation of CKP type (or the C-Toda lattice) as well as its Lax pair by introducing time flows. Then, matrix integral solutions to the C-Toda lattice are extended to give solutions to the CKP hierarchy which reveals the time-dependent partition function of the Cauchy two-matrix model is nothing but the τ -function of the CKP hierarchy. At last, the connection between the Cauchy two-matrix model and Bures ensemble is established from the point of view of integrable systems.

Ising antiferromagnet on a finite triangular lattice with free boundary conditions

NASA Astrophysics Data System (ADS)

Kim, Seung-Yeon

2015-11-01

The exact integer values for the density of states of the Ising model on an equilateral triangular lattice with free boundary conditions are evaluated up to L = 24 spins on a side for the first time by using the microcanonical transfer matrix. The total number of states is 2 N s = 2300 ≈ 2.037 × 1090 for L = 24, where N s = L( L+1)/2 is the number of spins. Classifying all 2300 spin states according to their energy values is an enormous work. From the density of states, the exact partition function zeros in the complex temperature plane of the triangular-lattice Ising model are evaluated. Using the density of states and the partition function zeros, we investigate the properties of the triangularlattice Ising antiferromagnet. The scaling behavior of the ground-state entropy and the form of the correlation length at T = 0 are studied for the triangular-lattice Ising antiferromagnet with free boundary conditions. Also, the scaling behavior of the Fisher edge singularity is investigated.

Efficient Approaches for Evaluating the Planar Microstrip Green's Function and its Applications to the Analysis of Microstrip Antennas.

NASA Astrophysics Data System (ADS)

Barkeshli, Sina

A relatively simple and efficient closed form asymptotic representation of the microstrip dyadic surface Green's function is developed. The large parameter in this asymptotic development is proportional to the lateral separation between the source and field points along the planar microstrip configuration. Surprisingly, this asymptotic solution remains accurate even for very small (almost two tenths of a wavelength) lateral separation of the source and field points. The present asymptotic Green's function will thus allow a very efficient calculation of the currents excited on microstrip antenna patches/feed lines and monolithic millimeter and microwave integrated circuit (MIMIC) elements based on a moment method (MM) solution of an integral equation for these currents. The kernal of the latter integral equation is the present asymptotic form of the microstrip Green's function. It is noted that the conventional Sommerfeld integral representation of the microstrip surface Green's function is very poorly convergent when used in this MM formulation. In addition, an efficient exact steepest descent path integral form employing a radially propagating representation of the microstrip dyadic Green's function is also derived which exhibits a relatively faster convergence when compared to the conventional Sommerfeld integral representation. The same steepest descent form could also be obtained by deforming the integration contour of the conventional Sommerfeld representation; however, the radially propagating integral representation exhibits better convergence properties for laterally separated source and field points even before the steepest descent path of integration is used. Numerical results based on the efficient closed form asymptotic solution for the microstrip surface Green's function developed in this work are presented for the mutual coupling between a pair of dipoles on a single layer grounded dielectric slab. The accuracy of the latter calculations is confirmed by comparison with results based on an exact integral representation for that Green's function.

Unraveling energy conversion modeling in the intrinsic persistent upconverted luminescence of solids: a study of native point defects in antiferromagnetic Er2O3.

PubMed

Huang, Bolong

2016-05-11

We investigated the mechanism of the intrinsic persistent luminescence of Er2O3 in the A-type lattice based on first-principles calculations. We found that the native point defects were engaged in mutual subtle interactions in the form of chemical reactions between different charge states. The release of energy related to lattice distortion facilitates the conversion of energy for electrons to be transported between the valence band and the trap levels or even between the deep trap levels so as to generate persistent luminescence. The defect transitions that take place along the zero-phonon line release energy to enable optical transitions, with the exact amount of negative effective correlation energy determined by the lattice distortions. Our calculations on the thermodynamic transition levels confirm that both the visible and NIR experimentally observed intrinsic persistent luminescence (phosphor or afterglow) are related to the thermodynamic transition levels of oxygen-related defects, and the thermodynamic transition levels within different charge states for these defects are independent of the chemical potentials of the given species. Lattice distortion defects such as anion Frenkel (a-Fr) pair defects play an important role in transporting O-related defects between different lattice sites. To obtain red persistent luminescence that matches the biological therapeutic window, it is suggested to increase the electron transition levels between high-coordinated O vacancies and related metastable a-Fr defects; a close-packed core-shell structure is required to quench low-coordinated O-related defects so as to reduce the green band luminescence. We further established a conversed chain reaction (CCR) model to interpret the energy conversion process of persistent luminescence in terms of the inter-reactions of native point defects between different charge states. It is advantageous to use the study of defect levels combined with formation energies to suggest limits to doping energy and explain photostimulated luminescence in terms of native point defects.

A real-time moment-tensor inversion system (GRiD-MT-3D) using 3-D Green's functions

NASA Astrophysics Data System (ADS)

Nagao, A.; Furumura, T.; Tsuruoka, H.

2016-12-01

We developed a real-time moment-tensor inversion system using 3-D Green's functions (GRiD-MT-3D) by improving the current system (GRiD-MT; Tsuruoka et al., 2009), which uses 1-D Green's functions for longer periods than 20 s. Our moment-tensor inversion is applied to the real-time monitoring of earthquakes occurring beneath Kanto basin area. The basin, which is constituted of thick sediment layers, lies on the complex subduction of the Philippine-Sea Plate and the Pacific Plate that can significantly affect the seismic wave propagation. We compute 3-D Green's functions using finite-difference-method (FDM) simulations considering a 3-D velocity model, which is based on the Japan Integrated Velocity Structure Model (Koketsu et al., 2012), that includes crust, mantle, and subducting plates. The 3-D FDM simulations are computed over a volume of 468 km by 432 km by 120 km in the EW, NS, and depth directions, respectively, that is discretized into 0.25 km grids. Considering that the minimum S wave velocity of the sedimentary layer is 0.5 km/s, simulations can compute seismograms up to 0.5 Hz. We calculate Green's functions between 24,700 sources, which are distributed every 0.1° in the horizontal direction and every 9 km in depth direction, and 13 F-net stations. To compute this large number of Green's functions, we used the EIC parallel computer of ERI. The reciprocity theory, which switches the source and station positions, is used to reduce total computation costs. It took 156 hours to compute all the Green's functions. Results show that at long-periods (T>15 s), only small differences are observed between the 3-D and 1-D Green's functions as indicated by high correlation coefficients of 0.9 between the waveforms. However, at shorter periods (T<10 s), the differences become larger and the correlation coefficients drop to 0.5. The effect of the 3-D heterogeneous structure especially affects the Green's functions for the ray paths that across complex geological structures, such as the sedimentary basin or the subducting plates. After incorporation of the 3-D Green's functions in the GRiD-MT-3D system, we compare the results to the former GRiD-MT system to demonstrate the effectiveness of the new system in terms of variance reduction and accuracy of the moment-tensor estimation for much smaller events than the current one.

Two-dimensional, phase modulated lattice sums with application to the Helmholtz Green’s function

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

Linton, C. M., E-mail: C.M.Linton@lboro.ac.uk

2015-01-15

A class of two-dimensional phase modulated lattice sums in which the denominator is an indefinite quadratic polynomial Q is expressed in terms of a single, exponentially convergent series of elementary functions. This expression provides an extremely efficient method for the computation of the quasi-periodic Green’s function for the Helmholtz equation that arises in a number of physical contexts when studying wave propagation through a doubly periodic medium. For a class of sums in which Q is positive definite, our new result can be used to generate representations in terms of θ-functions which are significant generalisations of known results.

Altered myofilament structure and function in dogs with Duchenne muscular dystrophy cardiomyopathy

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

Ait Mou, Younss; Lacampagne, Alain; Irving, Thomas

Aim Duchenne Muscular Dystrophy (DMD) is associated with progressive depressed left ventricular (LV) function. However, DMD effects on myofilament structure and function are poorly understood. Golden Retriever Muscular Dystrophy (GRMD) is a dog model of DMD recapitulating the human form of DMD. Objective The objective of this study is to evaluate myofilament structure and function alterations in GRMD model with spontaneous cardiac failure. Methods and results We have employed synchrotron X-rays diffraction to evaluate myofilament lattice spacing at various sarcomere lengths (SL) on permeabilized LV myocardium. We found a negative correlation between SL and lattice spacing in both sub-epicardium (EPI)more » and sub-endocardium (ENDO) LV layers in control dog hearts. In the ENDO of GRMD hearts this correlation is steeper due to higher lattice spacing at short SL (1.9 μm). Furthermore, cross-bridge cycling indexed by the kinetics of tension redevelopment (ktr) was faster in ENDO GRMD myofilaments at short SL. We measured post-translational modifications of key regulatory contractile proteins. S-glutathionylation of cardiac Myosin Binding Protein-C (cMyBP-C) was unchanged and PKA dependent phosphorylation of the cMyBP-C was significantly reduced in GRMD ENDO tissue and more modestly in EPI tissue. Conclusions We found a gradient of contractility in control dogs' myocardium that spreads across the LV wall, negatively correlated with myofilament lattice spacing. Chronic stress induced by dystrophin deficiency leads to heart failure that is tightly associated with regional structural changes indexed by increased myofilament lattice spacing, reduced phosphorylation of regulatory proteins and altered myofilament contractile properties in GRMD dogs.« less

A hexagonal orthogonal-oriented pyramid as a model of image representation in visual cortex

NASA Technical Reports Server (NTRS)

Watson, Andrew B.; Ahumada, Albert J., Jr.

1989-01-01

Retinal ganglion cells represent the visual image with a spatial code, in which each cell conveys information about a small region in the image. In contrast, cells of the primary visual cortex use a hybrid space-frequency code in which each cell conveys information about a region that is local in space, spatial frequency, and orientation. A mathematical model for this transformation is described. The hexagonal orthogonal-oriented quadrature pyramid (HOP) transform, which operates on a hexagonal input lattice, uses basis functions that are orthogonal, self-similar, and localized in space, spatial frequency, orientation, and phase. The basis functions, which are generated from seven basic types through a recursive process, form an image code of the pyramid type. The seven basis functions, six bandpass and one low-pass, occupy a point and a hexagon of six nearest neighbors on a hexagonal lattice. The six bandpass basis functions consist of three with even symmetry, and three with odd symmetry. At the lowest level, the inputs are image samples. At each higher level, the input lattice is provided by the low-pass coefficients computed at the previous level. At each level, the output is subsampled in such a way as to yield a new hexagonal lattice with a spacing square root of 7 larger than the previous level, so that the number of coefficients is reduced by a factor of seven at each level. In the biological model, the input lattice is the retinal ganglion cell array. The resulting scheme provides a compact, efficient code of the image and generates receptive fields that resemble those of the primary visual cortex.

Grain Orientation Dependence of the Residual Lattice Strain in a Cold Rolled Interstitial-Free Steel

DOE PAGES

Xie, Qingge; Gorti, Sarma B.; Sidor, Jurij; ...

2018-01-10

The experimentally measured grain-orientation-dependent residual lattice strains, evolved in an interstitia-free steel after 70% cold rolling reduction, are studied by means of crystal elastic visco-plastic finite element simulations, which provides a very satisfactory prediction of deformation texture. The calculated residual lattice strain pole figure matches well with the experimentally measured counterpart within the highest density regions of major texture components observed. Both experimental evidence and results of modeling clearly indicate that the residual lattice strain is orientation dependent, based on comprehensive information on the evolution of residual lattice strain in various crystallographic orientations during plastic deformation. It appears that inmore » a cold rolled material, there is a general correlation between the stresses developed just prior to unloading and the residual lattice strains in particular directions. Here, it is also shown that the cumulative plastic shear does not reveal a clear correlation with the components of residual lattice strain while presented in the normal correlation plot, however, this relationship can be better understood by means of the orientation distribution function of residual lattice strain, which can be derived from the neutron or X-ray diffraction experiments.« less

Grain Orientation Dependence of the Residual Lattice Strain in a Cold Rolled Interstitial-Free Steel

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

Xie, Qingge; Gorti, Sarma B.; Sidor, Jurij

The experimentally measured grain-orientation-dependent residual lattice strains, evolved in an interstitia-free steel after 70% cold rolling reduction, are studied by means of crystal elastic visco-plastic finite element simulations, which provides a very satisfactory prediction of deformation texture. The calculated residual lattice strain pole figure matches well with the experimentally measured counterpart within the highest density regions of major texture components observed. Both experimental evidence and results of modeling clearly indicate that the residual lattice strain is orientation dependent, based on comprehensive information on the evolution of residual lattice strain in various crystallographic orientations during plastic deformation. It appears that inmore » a cold rolled material, there is a general correlation between the stresses developed just prior to unloading and the residual lattice strains in particular directions. Here, it is also shown that the cumulative plastic shear does not reveal a clear correlation with the components of residual lattice strain while presented in the normal correlation plot, however, this relationship can be better understood by means of the orientation distribution function of residual lattice strain, which can be derived from the neutron or X-ray diffraction experiments.« less

Lattice distortion in hcp rare gas solids

NASA Astrophysics Data System (ADS)

Grechnev, A.; Tretyak, S. M.; Freiman, Yu. A.

2010-04-01

The lattice distortion parameter δ ≡c/a-√8/3 has been calculated as a function of molar volume for the hcp phases of He, Ar, Kr, and Xe. Results from both semi-empirical potentials and density functional theory are presented. Our study shows that δ is negative for helium in the entire pressure range. For Ar, Kr, and Xe δ changes sign from negative to positive as the pressure increases, growing rapidly in magnitude at higher pressures.

Three-particle N π π state contribution to the nucleon two-point function in lattice QCD

NASA Astrophysics Data System (ADS)

Bär, Oliver

2018-05-01

The three-particle N π π state contribution to the QCD two-point function of standard nucleon interpolating fields is computed to leading order in chiral perturbation theory. Using the experimental values for two low-energy coefficients, the impact of this contribution on lattice QCD calculations of the nucleon mass is estimated. The impact is found to be at the per mille level at most and negligible in practice.

Solitons of the Kadomtsev-Petviashvili equation based on lattice Boltzmann model

NASA Astrophysics Data System (ADS)

Wang, Huimin

2017-01-01

In this paper, a lattice Boltzmann model for the Kadomtsev-Petviashvili equation is proposed. By using the Chapman-Enskog expansion and the multi-scale time expansion, a series of partial differential equations in different time scales are obtained. Due to the asymmetry in x direction and y direction of the equation, the moments of the equilibrium distribution function are selected are asymmetric. The numerical results demonstrate the lattice Boltzmann method is an effective method to simulate the solitons of the Kadomtsev-Petviashvili equation.

Measuring the frequency of a Sr optical lattice clock using a 120 km coherent optical transfer.

PubMed

Hong, F-L; Musha, M; Takamoto, M; Inaba, H; Yanagimachi, S; Takamizawa, A; Watabe, K; Ikegami, T; Imae, M; Fujii, Y; Amemiya, M; Nakagawa, K; Ueda, K; Katori, H

2009-03-01

We demonstrate a precision frequency measurement using a phase-stabilized 120 km optical fiber link over a physical distance of 50 km. The transition frequency of the (87)Sr optical lattice clock at the University of Tokyo is measured to be 429228004229874.1(2.4) Hz referenced to international atomic time. The results demonstrate the excellent functions of the intercity optical fiber link and the great potential of optical lattice clocks for use in the redefinition of the second.

Experimental evidence for flux-lattice melting. [in high-Tc superconductors

NASA Technical Reports Server (NTRS)

Farrell, D. E.; Rice, J. P.; Ginsberg, D. M.

1991-01-01

A low-frequency torsional oscillator has been used to search for flux-lattice melting in an untwinned single crystal of YBa2Cu3O(7-delta). The damping of the oscillator was measured as a function of temperature, for applied magnetic fields in the range H = 0.1-2.3 T. A remarkably sharp damping peak has been located. It is suggested that the temperature of the peak corresponds to the melting point of the Abrikosov flux lattice.

Slope and curvature of the hadronic vacuum polarization at vanishing virtuality from lattice QCD

NASA Astrophysics Data System (ADS)

Borsanyi, Sz.; Fodor, Z.; Kawanai, T.; Krieg, S.; Lellouch, L.; Malak, R.; Miura, K.; Szabo, K. K.; Torrero, C.; Toth, B. C.

2017-10-01

We compute the slope and curvature, at vanishing four-momentum transfer squared, of the leading order hadronic vacuum polarization function, using lattice quantum chromodynamics. Calculations are performed with 2 +1 +1 flavors of staggered fermions directly at the physical values of the quark masses and in volumes of linear extent larger than 6 fm. The continuum limit is carried out using six different lattice spacings. All connected and disconnected contributions are calculated, up to and including those of the charm.

Lattice QCD studies on baryon interactions in the strangeness -2 sector with physical quark masses

NASA Astrophysics Data System (ADS)

Sasaki, Kenji; Aoki, Sinya; Doi, Takumi; Gongyo, Shinya; Hatsuda, Tetsuo; Ikeda, Yoichi; Inoue, Takashi; Iritani, Takumi; Ishii, Noriyoshi; Miyamoto, Takaya

2018-03-01

We investigate baryon-baryon (BB) interactions in the strangeness S = -2 sector via the coupled-channel HAL QCD method which enables us to extract the scattering observables from Nambu-Bethe-Salpeter (NBS) wave function on the lattice. The simulations are performed with (almost) physical quark masses (mπ = 146MeV) and a huge lattice volume of La = 8.1fm. We discuss the fate of H-dibaryon state through the ΛΛ and NΞ coupled-channel scatterings

REMARKS ON THE MAXIMUM ENTROPY METHOD APPLIED TO FINITE TEMPERATURE LATTICE QCD.

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

UMEDA, T.; MATSUFURU, H.

2005-07-25

We make remarks on the Maximum Entropy Method (MEM) for studies of the spectral function of hadronic correlators in finite temperature lattice QCD. We discuss the virtues and subtlety of MEM in the cases that one does not have enough number of data points such as at finite temperature. Taking these points into account, we suggest several tests which one should examine to keep the reliability for the results, and also apply them using mock and lattice QCD data.

A green-yellow emitting oxyfluoride solid solution phosphor Sr[subscript 2]Ba(AlO[subscript 4]F)[subscript 1;#8722;x](SiO[subscript 5])x:Ce[superscript 3+] for thermally stable, high color rendition solid state white lighting

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

Denault, Kristin A.; George, Nathan C.; Paden, Sara R.

2012-10-23

A near-UV excited, oxyfluoride phosphor solid solution Sr{sub 1.975}Ce{sub 0.025}Ba(AlO{sub 4}F){sub 1-x}(SiO{sub 5}){sub x} has been developed for solid state white lighting applications. An examination of the host lattice, and the local structure around the Ce{sup 3+} activator ions through a combination of density functional theory, synchrotron X-ray and neutron powder diffraction and total scattering, and electron paramagnetic resonance, points to how chemical substitutions play a crucial role in tuning the optical properties of the phosphor. The maximum emission wavelength can be tuned from green ({lambda}{sub em} = 523 nm) to yellow ({lambda}{sub em} = 552 nm) by tuning themore » composition, x. Photoluminescent quantum yield is determined to be 70 {+-} 5% for some of the examples in the series. Excellent thermal properties were found for the x = 0.5 sample, with the photoluminescence intensity at 160 C only decreased to 82% of its room temperature value. Phosphor-converted LED devices fabricated using an InGaN LED ({lambda}{sub max} = 400 nm) exhibit high color rendering white light with R{sub a} = 70 and a correlated color temperature near 7000 K. The value of R{sub a} could be raised to 90 by the addition of a red component, and the correlated color temperature lowered to near 4000 K.« less

DFT computations on: Crystal structure, vibrational studies and optical investigations of a luminescent self-assembled material

NASA Astrophysics Data System (ADS)

Kessentini, A.; Ben Ahmed, A.; Dammak, T.; Belhouchet, M.

2018-02-01

The current work undertakes the growth and the physicochemical properties of a novel green-yellow luminescence semi-organic material, the 3-picolylammonium bromide abbreviated (Pico-Br). In this paper, we report the X-ray diffraction measurements which show that the crystal lattice consists of distinct 3-picolylammonium cations and free bromide anions connected via Nsbnd H ⋯ Br and Nsbnd H ⋯ N hydrogen bonds leading to form a two dimensional frameworks. Molecular geometry compared with its optimized counterpart shows that the quantum chemical calculations carried out with density functional method (DFT) well produce the perceived structure by X-ray resolution of the studied material. To provide further insight into the spectroscopic properties, additional characterization of this material have been performed with Raman and infrared studies at room temperature. Theoretical computations have been computed using the (DFT) method at B3LYP/LanL2DZ level of theory implemented within Gaussian 03 program to study the vibrational spectra of the investigated molecule in the ground state. Optical absorption spectrum inspected by UV-visible absorption reveals the appearance of sharp optical gap of 280 nm (4.42 eV) as well as a strong green photoluminescence emission at 550 nm (2.25 eV) is detected on the photoluminescence (PL) spectrum at room temperature. Using the TD/DFT method, HOMO-LUMO energy gap and the Mulliken atomic charges were calculated in order to get an insight into the material. Good agreement between the theoretical results and the experimental ones was predicted.

Indocyanine green. Its use as an early indicator of hepatic dysfunction following injury in man.

PubMed

Gottlieb, M E; Stratton, H H; Newell, J C; Shah, D M

1984-03-01

To evaluate hepatic function, the kinetics of indocyanine green clearance were studied in seven injured patients with hepatic venous catheters. Indocyanine green clearance after a bolus injection of 20 mg was relatively monoexponential on the first day after injury. Following this, a second slower compartment of indocyanine green clearance was uniformly evident, becoming most prominent around the fourth day after injury. Indocyanine green clearance again became more uniform as recovery continued. Fractional indocyanine green extraction ten minutes after injection decreased from 0.9 on the first day after injury to 0.2 three days later, and then returned to 0.7 on the seventh day after injury. These decreases in indocyanine green clearance preceded an increase in total serum bilirubin concentration to a mean value of 1.9 mg/dL. Indocyanine green clearance was thus found to be an early and sensitive indicator of impaired hepatic function.

Random-field Ising model on isometric lattices: Ground states and non-Porod scattering

NASA Astrophysics Data System (ADS)

Bupathy, Arunkumar; Banerjee, Varsha; Puri, Sanjay

2016-01-01

We use a computationally efficient graph cut method to obtain ground state morphologies of the random-field Ising model (RFIM) on (i) simple cubic (SC), (ii) body-centered cubic (BCC), and (iii) face-centered cubic (FCC) lattices. We determine the critical disorder strength Δc at zero temperature with high accuracy. For the SC lattice, our estimate (Δc=2.278 ±0.002 ) is consistent with earlier reports. For the BCC and FCC lattices, Δc=3.316 ±0.002 and 5.160 ±0.002 , respectively, which are the most accurate estimates in the literature to date. The small-r behavior of the correlation function exhibits a cusp regime characterized by a cusp exponent α signifying fractal interfaces. In the paramagnetic phase, α =0.5 ±0.01 for all three lattices. In the ferromagnetic phase, the cusp exponent shows small variations due to the lattice structure. Consequently, the interfacial energy Ei(L ) for an interface of size L is significantly different for the three lattices. This has important implications for nonequilibrium properties.

Characterizing the antiferromagnetic ordering of fermions in a compensated optical lattice

NASA Astrophysics Data System (ADS)

Duarte, P. M.; Hart, R. A.; Yang, T. L.; Liu, X.; Hulet, R. G.; Paiva, T. C. L.; Huse, D.; Scalettar, R.; Trivedi, N.

2014-05-01

We realize the Fermi-Hubbard model with fermionic 6Li atoms in a three-dimensional, red-detuned optical lattice. The lattice is compensated by the addition of three blue-detuned gaussian beams which overlap each of the lattice laser beams, but are not retro-reflected. Using the compensated lattice potential, we have reached temperatures low enough to produce antiferromagnetic (AF) spin correlations, which we detect via Bragg scattering of light. The variation of the measured AF correlations as a function of the Hubbard interaction strength, U / t , provides a way to determine the temperature of the atoms in the lattice by comparison with quantum Monte Carlo calculations. This method suggests our temperature is in the range of 2-3 times the Néel ordering temperature. In this poster we present our Bragg scattering results along with our studies of the effect of the compensating potential in helping us cool the atoms in the lattice and also enlarge the size of the AF phase. Work supported by DARPA, ONR, NSF and The Welch Foundation.

High order spectral difference lattice Boltzmann method for incompressible hydrodynamics

NASA Astrophysics Data System (ADS)

Li, Weidong

2017-09-01

This work presents a lattice Boltzmann equation (LBE) based high order spectral difference method for incompressible flows. In the present method, the spectral difference (SD) method is adopted to discretize the convection and collision term of the LBE to obtain high order (≥3) accuracy. Because the SD scheme represents the solution as cell local polynomials and the solution polynomials have good tensor-product property, the present spectral difference lattice Boltzmann method (SD-LBM) can be implemented on arbitrary unstructured quadrilateral meshes for effective and efficient treatment of complex geometries. Thanks to only first oder PDEs involved in the LBE, no special techniques, such as hybridizable discontinuous Galerkin method (HDG), local discontinuous Galerkin method (LDG) and so on, are needed to discrete diffusion term, and thus, it simplifies the algorithm and implementation of the high order spectral difference method for simulating viscous flows. The proposed SD-LBM is validated with four incompressible flow benchmarks in two-dimensions: (a) the Poiseuille flow driven by a constant body force; (b) the lid-driven cavity flow without singularity at the two top corners-Burggraf flow; and (c) the unsteady Taylor-Green vortex flow; (d) the Blasius boundary-layer flow past a flat plate. Computational results are compared with analytical solutions of these cases and convergence studies of these cases are also given. The designed accuracy of the proposed SD-LBM is clearly verified.

Self-expanding/shrinking structures by 4D printing

NASA Astrophysics Data System (ADS)

Bodaghi, M.; Damanpack, A. R.; Liao, W. H.

2016-10-01

The aim of this paper is to create adaptive structures capable of self-expanding and self-shrinking by means of four-dimensional printing technology. An actuator unit is designed and fabricated directly by printing fibers of shape memory polymers (SMPs) in flexible beams with different arrangements. Experiments are conducted to determine thermo-mechanical material properties of the fabricated part revealing that the printing process introduced a strong anisotropy into the printed parts. The feasibility of the actuator unit with self-expanding and self-shrinking features is demonstrated experimentally. A phenomenological constitutive model together with analytical closed-form solutions are developed to replicate thermo-mechanical behaviors of SMPs. Governing equations of equilibrium are developed for printed structures based on the non-linear Green-Lagrange strain tensor and solved implementing a finite element method along with an iterative incremental Newton-Raphson scheme. The material-structural model is then applied to digitally design and print SMP adaptive lattices in planar and tubular shapes comprising a periodic arrangement of SMP actuator units that expand and then recover their original shape automatically. Numerical and experimental results reveal that the proposed planar lattice as meta-materials can be employed for plane actuators with self-expanding/shrinking features or as structural switches providing two different dynamic characteristics. It is also shown that the proposed tubular lattice with a self-expanding/shrinking mechanism can serve as tubular stents and grippers for bio-medical or piping applications.

Associations of Cognitive Function Scores with Carbon Dioxide, Ventilation, and Volatile Organic Compound Exposures in Office Workers: A Controlled Exposure Study of Green and Conventional Office Environments.

PubMed

Allen, Joseph G; MacNaughton, Piers; Satish, Usha; Santanam, Suresh; Vallarino, Jose; Spengler, John D

2016-06-01

The indoor built environment plays a critical role in our overall well-being because of both the amount of time we spend indoors (~90%) and the ability of buildings to positively or negatively influence our health. The advent of sustainable design or green building strategies reinvigorated questions regarding the specific factors in buildings that lead to optimized conditions for health and productivity. We simulated indoor environmental quality (IEQ) conditions in "Green" and "Conventional" buildings and evaluated the impacts on an objective measure of human performance: higher-order cognitive function. Twenty-four participants spent 6 full work days (0900-1700 hours) in an environmentally controlled office space, blinded to test conditions. On different days, they were exposed to IEQ conditions representative of Conventional [high concentrations of volatile organic compounds (VOCs)] and Green (low concentrations of VOCs) office buildings in the United States. Additional conditions simulated a Green building with a high outdoor air ventilation rate (labeled Green+) and artificially elevated carbon dioxide (CO2) levels independent of ventilation. On average, cognitive scores were 61% higher on the Green building day and 101% higher on the two Green+ building days than on the Conventional building day (p < 0.0001). VOCs and CO2 were independently associated with cognitive scores. Cognitive function scores were significantly better under Green+ building conditions than in the Conventional building conditions for all nine functional domains. These findings have wide-ranging implications because this study was designed to reflect conditions that are commonly encountered every day in many indoor environments. Allen JG, MacNaughton P, Satish U, Santanam S, Vallarino J, Spengler JD. 2016. Associations of cognitive function scores with carbon dioxide, ventilation, and volatile organic compound exposures in office workers: a controlled exposure study of green and conventional office environments. Environ Health Perspect 124:805-812; http://dx.doi.org/10.1289/ehp.1510037.

Elementary Introduction to the Green's Function

ERIC Educational Resources Information Center

Whitten, R. C.; McCormick, P. T.

1975-01-01

Presents a technique, using the method of variation of parameters for solving differential equations, for introducing Green's function early in an undergraduate curriculum. Presents various examples. (Author/MLH)

Local lattice distortion in NiCoCr, FeCoNiCr and FeCoNiCrMn concentrated alloys investigated by synchrotron X-ray diffraction

DOE PAGES

Tong, Yang; Jin, Ke; Bei, Hongbin; ...

2018-05-26

Severe lattice distortion is presumptively considered as a core effect of high-entropy alloys, but quantitative measurements are still missing. Here, we demonstrate that the lattice distortion in high-entropy alloys can be quantitatively analyzed based on pair distribution function obtained from synchrotron X-ray diffraction. By applying this method to equiatomic NiCoCr, FeCoNiCr and FeCoNiCrMn concentrated alloys, we found that the local lattice distortion in the NiCoCr (0.23%) and FeCoNiCrMn (0.24%) alloys are comparable while negligible in the FeCoNiCr alloy (0.04%). Furthermore, the origin of local lattice distortion in the NiCoCr and FeCoNiCrMn concentrated alloys was discussed.

Effect of lattice defects on Hele-Shaw flow over an etched lattice

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

Decker, E.L.; Ignes-Mullol, J.; Baratt, A.

We examine the patterns formed by injecting nitrogen gas into the center of a horizontal, radial Hele-Shaw cell filled with paraffin oil. We use smooth plates and etched plates with lattices having different amounts of defects (0{endash}10&hthinsp;{percent}). In all cases, a quantitative measure of the pattern ramification shows a regular trend with injection rate and cell gap, such that the dimensionless perimeter scales with the dimensionless time. By adding defects to the lattice, we observe increased branching in the pattern morphologies. However, even in this case, the scaling behavior persists. Only the prefactor of the scaling function shows a dependencemore » on the defect density. For different lattice defect densities, we examine the nature of the different morphology phases. {copyright} {ital 1999} {ital The American Physical Society}« less

Local lattice distortion in NiCoCr, FeCoNiCr and FeCoNiCrMn concentrated alloys investigated by synchrotron X-ray diffraction

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

Tong, Yang; Jin, Ke; Bei, Hongbin

Severe lattice distortion is presumptively considered as a core effect of high-entropy alloys, but quantitative measurements are still missing. Here, we demonstrate that the lattice distortion in high-entropy alloys can be quantitatively analyzed based on pair distribution function obtained from synchrotron X-ray diffraction. By applying this method to equiatomic NiCoCr, FeCoNiCr and FeCoNiCrMn concentrated alloys, we found that the local lattice distortion in the NiCoCr (0.23%) and FeCoNiCrMn (0.24%) alloys are comparable while negligible in the FeCoNiCr alloy (0.04%). Furthermore, the origin of local lattice distortion in the NiCoCr and FeCoNiCrMn concentrated alloys was discussed.

Restoration of rotational symmetry in the continuum limit of lattice field theories

NASA Astrophysics Data System (ADS)

Davoudi, Zohreh; Savage, Martin J.

2012-09-01

We explore how rotational invariance is systematically recovered from calculations on hyper-cubic lattices through the use of smeared lattice operators that smoothly evolve into continuum operators with definite angular momentum as the lattice-spacing is reduced. Perturbative calculations of the angular momentum violation associated with such operators at tree level and at one loop are presented in λϕ4 theory and QCD. Contributions from these operators that violate rotational invariance occur at tree-level, with coefficients that are suppressed by O(a2) in the continuum limit. Quantum loops do not modify this behavior in λϕ4, nor in QCD if the gauge-fields are smeared over a comparable spatial region. Consequently, the use of this type of operator should, in principle, allow for Lattice QCD calculations of the higher moments of the hadron structure functions.

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

Cook, J.; Derrida, B.

The problem of directed polymers on disordered hierarchical and hypercubic lattices is considered. For the hierarchical lattices the problem can be reduced to the study of the stable laws for combining random variables in a nonlinear way. The authors present the results of numerical simulations of two hierarchical lattices, finding evidence of a phase transition in one case. For a limiting case they extend the perturbation theory developed by Derrida and Griffiths to nonzero temperature and to higher order and use this approach to calculate thermal and geometrical properties (overlaps) of the model. In this limit they obtain an interpolationmore » formula, allowing one to obtain the noninteger moments of the partition function from the integer moments. They obtain bounds for the transition temperature for hierarchical and hypercubic lattices, and some similarities between the problem on the two different types of lattice are discussed.« less

Effects of volcanic tremor on noise-based measurements of temporal velocity changes at Hawaiian volcanoes

NASA Astrophysics Data System (ADS)

Ballmer, S.; Wolfe, C. J.; Okubo, P.; Haney, M. M.; Thurber, C. H.

2011-12-01

Green's functions calculated with ambient seismic noise may aid in volcano research and monitoring. The continuous character of ambient seismic noise and hence of the reconstructed Green's functions has enabled measurements of short-term (~days) temporal perturbations in seismic velocities. Very small but clear velocity decreases prior to some volcanic eruptions have been documented and motivate our present study. We apply this method to Hawaiian volcanoes using data from the USGS Hawaiian Volcano Observatory (HVO) seismic network. In order to obtain geologically relevant and reliable results, stable Green's functions need to be recovered from the ambient noise. Station timing problems, changes in noise source directivity, as well as changes in the source's spectral content are known biases that critically affect the Green's functions' stability and hence need to be considered. Here we show that volcanic tremor is a potential additional bias. During the time period of our study (2007-present), we find that volcanic tremor is a common feature in the HVO seismic data. Pu'u O'o tremor is continuously present before a dike intrusion into Kilauea's east rift zone in June 2007 and Halema'uma'u tremor occurs before and during resumed Kilauea summit activity from early 2008 and onward. For the frequency band considered (0.1-0.9 Hz), we find that these active tremor sources can drastically modify the recovered Green's functions for station pairs on the entire island at higher (> 0.5 Hz) frequencies, although the effect of tremor appears diminished at lower frequencies. In this presentation, we perform measurements of temporal velocity changes using ambient noise Green's functions and explore how volcanic tremor affects the results. Careful quality assessment of reconstructed Green's functions appears to be essential for the desired high precision measurements.

Measurements of thermoelectric power in annealed and quenched gold-platinum alloys

NASA Technical Reports Server (NTRS)

Baarle, C. V.; Huebener, R. P.

1969-01-01

Report gives measurements of absolute thermoelectric powers of dilute gold-platinum alloys and influence of quenched-in lattice vacancies on their thermoelectric powers. It investigates phonon-drag component of thermoelectric power as a function of platinum concentration, and change in phonon-drag thermoelectric power by lattice vacancies.

Extension theorems for homogenization on lattice structures

NASA Technical Reports Server (NTRS)

Miller, Robert E.

1992-01-01

When applying homogenization techniques to problems involving lattice structures, it is necessary to extend certain functions defined on a perforated domain to a simply connected domain. This paper provides general extension operators which preserve bounds on derivatives of order l. Only the special case of honeycomb structures is considered.

Statistical Physics on the Eve of the 21st Century: in Honour of J B McGuire on the Occasion of His 65th Birthday

NASA Astrophysics Data System (ADS)

Batchelor, Murray T.; Wille, Luc T.

The Table of Contents for the book is as follows: * Preface * Modelling the Immune System - An Example of the Simulation of Complex Biological Systems * Brief Overview of Quantum Computation * Quantal Information in Statistical Physics * Modeling Economic Randomness: Statistical Mechanics of Market Phenomena * Essentially Singular Solutions of Feigenbaum- Type Functional Equations * Spatiotemporal Chaotic Dynamics in Coupled Map Lattices * Approach to Equilibrium of Chaotic Systems * From Level to Level in Brain and Behavior * Linear and Entropic Transformations of the Hydrophobic Free Energy Sequence Help Characterize a Novel Brain Polyprotein: CART's Protein * Dynamical Systems Response to Pulsed High-Frequency Fields * Bose-Einstein Condensates in the Light of Nonlinear Physics * Markov Superposition Expansion for the Entropy and Correlation Functions in Two and Three Dimensions * Calculation of Wave Center Deflection and Multifractal Analysis of Directed Waves Through the Study of su(1,1)Ferromagnets * Spectral Properties and Phases in Hierarchical Master Equations * Universality of the Distribution Functions of Random Matrix Theory * The Universal Chiral Partition Function for Exclusion Statistics * Continuous Space-Time Symmetries in a Lattice Field Theory * Quelques Cas Limites du Problème à N Corps Unidimensionnel * Integrable Models of Correlated Electrons * On the Riemann Surface of the Three-State Chiral Potts Model * Two Exactly Soluble Lattice Models in Three Dimensions * Competition of Ferromagnetic and Antiferromagnetic Order in the Spin-l/2 XXZ Chain at Finite Temperature * Extended Vertex Operator Algebras and Monomial Bases * Parity and Charge Conjugation Symmetries and S Matrix of the XXZ Chain * An Exactly Solvable Constrained XXZ Chain * Integrable Mixed Vertex Models Ftom the Braid-Monoid Algebra * From Yang-Baxter Equations to Dynamical Zeta Functions for Birational Tlansformations * Hexagonal Lattice Directed Site Animals * Direction in the Star-Triangle Relations * A Self-Avoiding Walk Through Exactly Solved Lattice Models in Statistical Mechanics

Effect of Er{sup 3+} ions on the phase formation and properties of In{sub 2}O{sub 3}nanostructures crystallized upon microwave heating

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

Lemos, Samantha C.S.; Romeiro, Fernanda C.; Paula, Leonardo F. de

Regular sized nanostructures of indium oxide (In{sub 2}O{sub 3}) were homogeneously grown using a facile route, i.e. a microwave-hydrothermal method combined with rapid thermal treatment in a microwave oven. The presence of Er{sup 3+} doping plays an important role in controlling the formation of cubic (bcc) and rhombohedral (rh) In{sub 2}O{sub 3} phases. The samples presented broad photoluminescent emission bands in the green-orange region, which were attributed to the recombination of electrons at oxygen vacancies. The photocatalytic activities of pure bcc-In{sub 2}O{sub 3} and a bcc-rh-In{sub 2}O{sub 3} mixture towards the UVA degradation of methylene blue (MB) were also evaluated.more » The results showed that Er{sup +3} doped In{sub 2}O{sub 3} exhibited the highest photocatalytic activity with a photonic efficiency three times higher than the pure oxide. The improved performance was attributed to the higher surface area, the greater concentration of electron traps due the presence of the dopant and the possible formation of heterojunctions between the cubic and rhombohedral phases. - Graphical abstract: Photodegradation curves as a function of irradiation time of the samples obtained upon rapid microwave heating. - Highlights: • Efficient and rapid microwave heating to obtain Er{sup 3+} doped In{sub 2}O{sub 3} nanostructures. • Er{sup 3+} ions doping is fundamental to stabilizing the crystalline rhombohedral phase. • Symmetry breaking induced by vacancies in the lattice leads to photoluminescence. • Surface area of doped sample was two times higher than the surface of pure oxide. • The presence of defects in the lattice structure favors photocatalytic activity.« less

Computational study of energy filtering effects in one-dimensional composite nano-structures

NASA Astrophysics Data System (ADS)

Kim, Raseong; Lundstrom, Mark S.

2012-01-01

Possibilities to improve the Seebeck coefficient S versus electrical conductance G trade-off of diffusive composite nano-structures are explored using an electro-thermal simulation framework based on the non-equilibrium Green's function method for quantum electron transport and the lattice heat diffusion equation. We examine the role of the grain size d, potential barrier height ΦB, grain doping, and the lattice thermal conductivity κL using a one-dimensional model structure. For a uniform κL, simulation results show that the power factor of a composite structure may be improved over bulk with the optimum ΦB being about kBT, where kB and T are the Boltzmann constant and the temperature, respectively. An optimum ΦB occurs because the current flow near the Fermi level is not obstructed too much while S still improves due to barriers. The optimum grain size dopt is significantly longer than the momentum relaxation length λp so that G is not seriously degraded due to the barriers, and dopt is comparable to or somewhat larger than the energy relaxation length λE so that the carrier energy is not fully relaxed within the grain and |S| remains high. Simulation results also show that if κL in the barrier region is smaller than in the grain, S and power factor are further improved. In such cases, the optimum ΦB and dopt increase, and the power factor may improve even for ΦB (d) significantly higher (longer) than kBT (λE). We find that the results from this quantum mechanical approach are readily understood using a simple, semi-classical model.

Measuring Questions: Relevance and its Relation to Entropy

NASA Technical Reports Server (NTRS)

Knuth, Kevin H.

2004-01-01

The Boolean lattice of logical statements induces the free distributive lattice of questions. Inclusion on this lattice is based on whether one question answers another. Generalizing the zeta function of the question lattice leads to a valuation called relevance or bearing, which is a measure of the degree to which one question answers another. Richard Cox conjectured that this degree can be expressed as a generalized entropy. With the assistance of yet another important result from Janos Acz6l, I show that this is indeed the case; and that the resulting inquiry calculus is a natural generalization of information theory. This approach provides a new perspective of the Principle of Maximum Entropy.

Resonant x-ray scattering from a skyrmion lattice

NASA Astrophysics Data System (ADS)

Roy, S.; Langner, M. C.; Mishra, S. K.; Lee, J. C. T.; Shi, X. W.; Hossain, M. A.; Chuang, Y.-D.; Kevan, S. D.; Schoenlein, R. W.; Seki, S.; Tokura, Y.

2014-03-01

Topologically protected novel phases in condensed matter systems are a current research topic of tremendous interest due to both the unique physics and their potential in device applications. Skyrmions are a topological phase that in magnetic systems manifest as a hexagonal lattice of spin-swirls. We report the first observation of the skyrmion lattice using resonant soft x-ray diffraction in Cu2OSeO3, a cubic insulator that exhibits degenerate helical magnetic structures along <100> axes in zero magnetic field. Within a narrow window of temperature and applied magnetic field we observed the six fold symmetric satellite peaks due to the skyrmion lattice around the (001) lattice Bragg peak. As a function of incident photon energy a rotational splitting of the skyrmion satellite peaks was observed that we ascribe to the two Cu sublattices of Cu2OSeO3, with different magnetically active orbitals. The splitting implies a long wavelength modulation of the skyrmion lattice. Work supported by U.S. DOE.

Additive-manufactured sandwich lattice structures: A numerical and experimental investigation

NASA Astrophysics Data System (ADS)

Fergani, Omar; Tronvoll, Sigmund; Brøtan, Vegard; Welo, Torgeir; Sørby, Knut

2017-10-01

The utilization of additive-manufactured lattice structures in engineered products is becoming more and more common as the competitiveness of AM as a production technology has increased during the past several years. Lattice structures may enable important weight reductions as well as open opportunities to build products with customized functional properties, thanks to the flexibility of AM for producing complex geometrical configurations. One of the most critical aspects related to taking AM into new application areas—such as safety critical products—is currently the limited understanding of the mechanical behavior of sandwich-based lattice structure mechanical under static and dynamic loading. In this study, we evaluate manufacturability of lattice structures and the impact of AM processing parameters on the structural behavior of this type of sandwich structures. For this purpose, we conducted static compression testing for a variety of geometry and manufacturing parameters. Further, the study discusses a numerical model capable of predicting the behavior of different lattice structure. A reasonably good correlation between the experimental and numerical results was observed.

Possible extinction of Berezinskii-Kosterlitz-Thouless transition by diagonal interactions in the checkerboard lattice

NASA Astrophysics Data System (ADS)

Lopes, R. J. C.; Moura, A. R.

2018-06-01

We study the thermodynamics of the classical anisotropic antiferromagnetic Heisenberg model in a checkerboard lattice. The checkerboard lattice is distinguished from the antiferromagnetic square lattice (with coupling constant J) by the presence of a diagonal crossing (coupling constant J‧) in half of the sites. This lattice model is the direct analog of the three-dimensional pyrochlore lattice on a two-dimensional surface. Besides, we considered a single-ion anisotropy D that breaks the O (3) symmetry and contributes to planar spin fields. Since the model is two-dimensional endowed with an O (2) symmetry, a Berezinskii-Kosterlitz-Thouless (BKT) transition is expected to take place. We also investigated the BKT temperature as a function of the coupling constants J‧ and D. The problem is developed through a continuous representation given by the O (3) Nonlinear Sigma Model (NLSM). Computer simulations were also carried out, and the results were in accordance with the analytical model.

Gluon structure function of a color dipole in the light-cone limit of lattice QCD

NASA Astrophysics Data System (ADS)

Grünewald, D.; Ilgenfritz, E.-M.; Pirner, H. J.

2009-10-01

We calculate the gluon structure function of a color dipole in near-light-cone SU(2) lattice QCD as a function of xB. The quark and antiquark are external nondynamical degrees of freedom which act as sources of the gluon string configuration defining the dipole. We compute the color dipole matrix element of transversal chromo-electric and chromo-magnetic field operators separated along a direction close to the light cone, the Fourier transform of which is the gluon structure function. As vacuum state in the pure glue sector, we use a variational ground state of the near-light-cone Hamiltonian. We derive a recursion relation for the gluon structure function on the lattice similar to the perturbative Dokshitzer-Gribov-Lipatov-Altarelli-Parisi equation. It depends on the number of transversal links assembling the Schwinger string of the dipole. Fixing the mean momentum fraction of the gluons to the “experimental value” in a proton, we compare our gluon structure function for a dipole state with four links with the next-to-leading-order MRST 2002 and the CTEQ AB-0 parametrizations at Q2=1.5GeV2. Within the systematic uncertainty we find rather good agreement. We also discuss the low xB behavior of the gluon structure function in our model calculation.

Two-dimensional lattice-fluid model with waterlike anomalies.

PubMed

Buzano, C; De Stefanis, E; Pelizzola, A; Pretti, M

2004-06-01

We investigate a lattice-fluid model defined on a two-dimensional triangular lattice, with the aim of reproducing qualitatively some anomalous properties of water. Model molecules are of the "Mercedes Benz" type, i.e., they possess a D3 (equilateral triangle) symmetry, with three bonding arms. Bond formation depends both on orientation and local density. We work out phase diagrams, response functions, and stability limits for the liquid phase, making use of a generalized first order approximation on a triangle cluster, whose accuracy is verified, in some cases, by Monte Carlo simulations. The phase diagram displays one ordered (solid) phase which is less dense than the liquid one. At fixed pressure the liquid phase response functions show the typical anomalous behavior observed in liquid water, while, in the supercooled region, a reentrant spinodal is observed.

[Synthesis and spectral characteristic of Ga-Fe3O4 at room temperature].

PubMed

Wang, Jing; Deng, Tong; Yang, Cai-Qin; Lin, Yu-Long; Wang, Wei; Wu, Hai-Yan

2008-03-01

Gallium bearing ferrites with different gallium content were synthesized by oxidation of ferrous and gallium ions under alkaline condition and room temperature. The samples were subjected to IR, XRD, Mossbauer spectral analysis and magnetization characterization. The results indicated that the green-rust intermediate phase would be produced during the procedure of Ga-Fe3O4 formation, and the green-rust intermediate phase was converted to ferrites with spinel structure during the drying under hot-N2 atmosphere. With the introduction of gallium into the spinel structure, the interplanar crystal spacing of the spinel structure decreased, as indicated from XRD spectra, and the lattice vibration of M(T)-O-M(o) moved to the high-frequency resulting from IR spectra. A small amount gallium introduction entered the tetrahedral sites preferentially rather than the octahedral sites, and increasing gallium introduction would enhance the occupation of octahedral sites. Furthermore, a small content of gallium in the initial solution could prevent the formation of non-magnetic Fe2O3.

Tunable luminescence of the full-color-emitting LiGd5P2O13:Bi3+,Eu3+ phosphor based on energy transfers

NASA Astrophysics Data System (ADS)

Wang, Lei; Qiao, Jianwei; Liu, Yongfu; Huang, Ping; Shi, Qiufeng; Tian, Yue; Cui, Cai'e.; Luo, Zhaohua

2017-05-01

A series of Bi3+ and/or Eu3+ doped LiGd5P2O13 (LGPO) were synthesized via a solid state reaction. In the LiGd5P2O13 lattice, Bi3+ shows a broad bluish-green emission around 500 nm and Eu3+ exhibits typical f-f red emissions. Based on the Bi3+ → Eu3+ energy transfers, the luminescence colors can be tuned from bluish-green to orange by altering the Bi3+/Eu3+ ratio. Under the 290 nm excitation, the sample with optimal composition of LGPO:0.1Bi3+,0.01Eu3+ exhibits a white light emission with a CRI of 82 and a CCT of 4250 K. The energy transfer mechanism from Bi3+ to Eu3+ in the LiGd5P2O13 host was ascribed to the dipole-dipole interaction.

Characteristics of unique HBr-hydrolyzed cellulose nanocrystals from freshwater green algae (Cladophora rupestris) and its reinforcement in starch-based film.

PubMed

Sucaldito, Melvir R; Camacho, Drexel H

2017-08-01

Cellulose nanocrystals (CNCs) are promising materials that are readily extracted from plants and other cellulose-containing organisms. In this study, CNCs were isolated from freshwater green algae (Cladophora rupestris) thriving in a volcanic lake, using hydrobromic acid (HBr) hydrolysis. Morphological and structural studies revealed highly crystalline CNCs (94.0% crystallinity index) with preferred orientation to [100] lattice plane as shown by XRD measurements and have an average diameter of 20.0 (±4.4)nm as shown by TEM. Thermal studies showed increased temperature for thermal decomposition of CNCs (381.6°C), which is a result of HBr hydrolysis for CNCs isolation. The isolated CNCs were reinforced into starch based biocomposites via solution casting and evaporation method. Mechanical strength was improved as high as 78% upon addition of 1% cellulose nanocrystals in the films. The produced films are promising materials for their high mechanical strength, biodegradability and availability of raw materials. Copyright © 2017 Elsevier Ltd. All rights reserved.

Nucleon structure in lattice QCD with dynamical domain-wall fermions quarks

NASA Astrophysics Data System (ADS)

Ohta, Shigemi

2006-12-01

We report RBC and RBC/UKQCD lattice QCD numerical calculations of nucleon electroweak matrix elements with dynamical domain-wall fermions (DWF) quarks. The first, RBC, set of dynamical DWF ensembles employs two degenerate flavors of DWF quarks and the DBW2 gauge action. Three sea quark mass values of 0.04, 0.03 and 0.02 in lattice units are used with about 200 gauge configurations each. The lattice cutoff is a-1 ˜ 1.7GeV and the spatial volume is about (1.9fm)3 . Despite the small volume, the ratio of the isovector vector and axial charges gA /gV and that of structure function moments x u-d / x u- d are in agreement with experiment, and show only very mild quark mass dependence. The second, RBC/UK, set of ensembles employs one strange and two degenerate (up and down) dynamical DWF quarks and Iwasaki gauge action. The strange quark mass is set at 0.04, and three up/down mass values of 0.03, 0.02 and 0.01 in lattice units are used. The lattice cutoff is a-1 ˜ 1.6GeV and the spatial volume is about (3.0fm)3 . Even with preliminary statistics of 25-30 gauge configurations, the ratios gA /gV and x u-d / x u- d are consistent with experiment and show only very mild quark mass dependence. Another structure function moment, d1 , though yet to be renormalized, appears small in both sets.

Ghost circles in lattice Aubry-Mather theory

NASA Astrophysics Data System (ADS)

Mramor, Blaz; Rink, Bob

Monotone lattice recurrence relations such as the Frenkel-Kontorova lattice, arise in Hamiltonian lattice mechanics, as models for ferromagnetism and as discretization of elliptic PDEs. Mathematically, they are a multi-dimensional counterpart of monotone twist maps. Such recurrence relations often admit a variational structure, so that the solutions x:Z→R are the stationary points of a formal action function W(x). Given any rotation vector ω∈R, classical Aubry-Mather theory establishes the existence of a large collection of solutions of ∇W(x)=0 of rotation vector ω. For irrational ω, this is the well-known Aubry-Mather set. It consists of global minimizers and it may have gaps. In this paper, we study the parabolic gradient flow {dx}/{dt}=-∇W(x) and we will prove that every Aubry-Mather set can be interpolated by a continuous gradient-flow invariant family, the so-called 'ghost circle'. The existence of these ghost circles is known in dimension d=1, for rational rotation vectors and Morse action functions. The main technical result of this paper is therefore a compactness theorem for lattice ghost circles, based on a parabolic Harnack inequality for the gradient flow. This implies the existence of lattice ghost circles of arbitrary rotation vectors and for arbitrary actions. As a consequence, we can give a simple proof of the fact that when an Aubry-Mather set has a gap, then this gap must be filled with minimizers, or contain a non-minimizing solution.

Spectral functions at small energies and the electrical conductivity in hot quenched lattice QCD.

PubMed

Aarts, Gert; Allton, Chris; Foley, Justin; Hands, Simon; Kim, Seyong

2007-07-13

In lattice QCD, the maximum entropy method can be used to reconstruct spectral functions from Euclidean correlators obtained in numerical simulations. We show that at finite temperature the most commonly used algorithm, employing Bryan's method, is inherently unstable at small energies and gives a modification that avoids this. We demonstrate this approach using the vector current-current correlator obtained in quenched QCD at finite temperature. Our first results indicate a small electrical conductivity above the deconfinement transition.

Frequency-domain Green's functions for radar waves in heterogeneous 2.5D media

USGS Publications Warehouse

Ellefsen, K.J.; Croize, D.; Mazzella, A.T.; McKenna, J.R.

2009-01-01

Green's functions for radar waves propagating in heterogeneous 2.5D media might be calculated in the frequency domain using a hybrid method. The model is defined in the Cartesian coordinate system, and its electromagnetic properties might vary in the x- and z-directions, but not in the y-direction. Wave propagation in the x- and z-directions is simulated with the finite-difference method, and wave propagation in the y-direction is simulated with an analytic function. The absorbing boundaries on the finite-difference grid are perfectly matched layers that have been modified to make them compatible with the hybrid method. The accuracy of these numerical Greens functions is assessed by comparing them with independently calculated Green's functions. For a homogeneous model, the magnitude errors range from -4.16% through 0.44%, and the phase errors range from -0.06% through 4.86%. For a layered model, the magnitude errors range from -2.60% through 2.06%, and the phase errors range from -0.49% through 2.73%. These numerical Green's functions might be used for forward modeling and full waveform inversion. ?? 2009 Society of Exploration Geophysicists. All rights reserved.

Nonequilibrium self-energy functional theory

NASA Astrophysics Data System (ADS)

Hofmann, Felix; Eckstein, Martin; Arrigoni, Enrico; Potthoff, Michael

2013-10-01

The self-energy functional theory (SFT) is generalized to describe the real-time dynamics of correlated lattice-fermion models far from thermal equilibrium. This is achieved by starting from a reformulation of the original equilibrium theory in terms of double-time Green's functions on the Keldysh-Matsubara contour. With the help of a generalized Luttinger-Ward functional, we construct a functional Ω̂[Σ] which is stationary at the physical (nonequilibrium) self-energy Σ and which yields the grand potential of the initial thermal state Ω at the physical point. Nonperturbative approximations can be defined by specifying a reference system that serves to generate trial self-energies. These self-energies are varied by varying the reference system's one-particle parameters on the Keldysh-Matsubara contour. In the case of thermal equilibrium, this approach reduces to the conventional SFT. Contrary to the equilibrium theory, however, “unphysical” variations, i.e., variations that are different on the upper and the lower branches of the Keldysh contour, must be considered to fix the time dependence of the optimal physical parameters via the variational principle. Functional derivatives in the nonequilibrium SFT Euler equation are carried out analytically to derive conditional equations for the variational parameters that are accessible to a numerical evaluation via a time-propagation scheme. Approximations constructed by means of the nonequilibrium SFT are shown to be inherently causal, internally consistent, and to respect macroscopic conservation laws resulting from gauge symmetries of the Hamiltonian. This comprises the nonequilibrium dynamical mean-field theory but also dynamical-impurity and variational-cluster approximations that are specified by reference systems with a finite number of degrees of freedom. In this way, nonperturbative and consistent approximations can be set up, the numerical evaluation of which is accessible to an exact-diagonalization approach.

The Powdering Process with a Set of Ceramic Mills for Green Tea Promoted Catechin Extraction and the ROS Inhibition Effect.

PubMed

Fujioka, Kouki; Iwamoto, Takeo; Shima, Hidekazu; Tomaru, Keiko; Saito, Hideki; Ohtsuka, Masaki; Yoshidome, Akihiro; Kawamura, Yuri; Manome, Yoshinobu

2016-04-11

For serving green tea, there are two prominent methods: steeping the leaf or the powdered leaf (matcha style) in hot water. The purpose of the present study was to reveal chemical and functional differences before and after the powdering process of green tea leaf, since powdered green tea may contribute to expanding the functionality because of the different ingesting style. In this study, we revealed that the powdering process with a ceramic mill and stirring in hot water increased the average extracted concentration of epigallocatechin gallate (EGCG) by more than three times compared with that in leaf tea using high-performance liquid chromatography (HPLC) and liquid chromatography-tandem mass Spectrometry (LC-MS/MS) analyses. Moreover, powdered green tea has a higher inhibition effect of reactive oxygen species (ROS) production in vitro compared with the same amount of leaf tea. Our data suggest that powdered green tea might have a different function from leaf tea due to the higher catechin contents and particles.

Brazilian Green Propolis Improves Antioxidant Function in Patients with Type 2 Diabetes Mellitus.

PubMed

Zhao, Liting; Pu, Lingling; Wei, Jingyu; Li, Jinghua; Wu, Jianquan; Xin, Zhonghao; Gao, Weina; Guo, Changjiang

2016-05-13

Propolis contains a variety of bioactive components and possesses many biological properties. This study was designed to evaluate potential effects of Brazilian green propolis on glucose metabolism and antioxidant function in patients with type 2 diabetes mellitus (T2DM). In the 18-week randomized controlled study, enrolled patients with T2DM were randomly assigned to Brazilian green propolis group (900 mg/day) (n = 32) and control group (n = 33). At the end of the study, no significant difference was found in serum glucose, glycosylated hemoglobin, insulin, aldose reductase or adiponectin between the two groups. However, serum GSH and total polyphenols were significantly increased, and serum carbonyls and lactate dehydrogenase activity were significantly reduced in the Brazilian green propolis group. Serum TNF-α was significantly decreased, whereas serum IL-1β and IL-6 were significantly increased in the Brazilian green propolis group. It is concluded that Brazilian green propolis is effective in improving antioxidant function in T2DM patients.

Efficiency optimization of a fast Poisson solver in beam dynamics simulation

NASA Astrophysics Data System (ADS)

Zheng, Dawei; Pöplau, Gisela; van Rienen, Ursula

2016-01-01

Calculating the solution of Poisson's equation relating to space charge force is still the major time consumption in beam dynamics simulations and calls for further improvement. In this paper, we summarize a classical fast Poisson solver in beam dynamics simulations: the integrated Green's function method. We introduce three optimization steps of the classical Poisson solver routine: using the reduced integrated Green's function instead of the integrated Green's function; using the discrete cosine transform instead of discrete Fourier transform for the Green's function; using a novel fast convolution routine instead of an explicitly zero-padded convolution. The new Poisson solver routine preserves the advantages of fast computation and high accuracy. This provides a fast routine for high performance calculation of the space charge effect in accelerators.

Ocean acoustic interferometry.

PubMed

Brooks, Laura A; Gerstoft, Peter

2007-06-01

Ocean acoustic interferometry refers to an approach whereby signals recorded from a line of sources are used to infer the Green's function between two receivers. An approximation of the time domain Green's function is obtained by summing, over all source positions (stacking), the cross-correlations between the receivers. Within this paper a stationary phase argument is used to describe the relationship between the stacked cross-correlations from a line of vertical sources, located in the same vertical plane as two receivers, and the Green's function between the receivers. Theory and simulations demonstrate the approach and are in agreement with those of a modal based approach presented by others. Results indicate that the stacked cross-correlations can be directly related to the shaded Green's function, so long as the modal continuum of any sediment layers is negligible.

Multistep Lattice-Voxel method utilizing lattice function for Monte-Carlo treatment planning with pixel based voxel model.

PubMed

Kumada, H; Saito, K; Nakamura, T; Sakae, T; Sakurai, H; Matsumura, A; Ono, K

2011-12-01

Treatment planning for boron neutron capture therapy generally utilizes Monte-Carlo methods for calculation of the dose distribution. The new treatment planning system JCDS-FX employs the multi-purpose Monte-Carlo code PHITS to calculate the dose distribution. JCDS-FX allows to build a precise voxel model consisting of pixel based voxel cells in the scale of 0.4×0.4×2.0 mm(3) voxel in order to perform high-accuracy dose estimation, e.g. for the purpose of calculating the dose distribution in a human body. However, the miniaturization of the voxel size increases calculation time considerably. The aim of this study is to investigate sophisticated modeling methods which can perform Monte-Carlo calculations for human geometry efficiently. Thus, we devised a new voxel modeling method "Multistep Lattice-Voxel method," which can configure a voxel model that combines different voxel sizes by utilizing the lattice function over and over. To verify the performance of the calculation with the modeling method, several calculations for human geometry were carried out. The results demonstrated that the Multistep Lattice-Voxel method enabled the precise voxel model to reduce calculation time substantially while keeping the high-accuracy of dose estimation. Copyright © 2011 Elsevier Ltd. All rights reserved.

Temporal evolution of the Green's function reconstruction in the seismic coda

NASA Astrophysics Data System (ADS)

Clerc, V.; Roux, P.; Campillo, M.

2013-12-01

In presence of multiple scattering, the wavefield evolves towards an equipartitioned state, equivalent to ambient noise. CAMPILLO and PAUL (2003) reconstructed the surface wave part of the Green's function between three pairs of stations in Mexico. The data indicate that the time asymmetry between causal and acausal part of the Green's function is less pronounced when the correlation is performed in the later windows of the coda. These results on the correlation of diffuse waves provide another perspective on the reconstruction of Green function which is independent of the source distribution and which suggests that if the time of observation is long enough, a single source could be sufficient. The paper by ROUX et al. (2005) provides a theoretical frame for the reconstruction of the Green's function in a homogeneous middle. In a multiple scattering medium with a single source, scatterers behave as secondary sources according to the Huygens principle. Coda waves are relevant to multiple scattering, a regime which can be approximated by diffusion for long lapse times. We express the temporal evolution of the correlation function between two receivers as a function of the secondary sources. We are able to predict the effect of the persistence of the net flux of energy observed by CAMPILLO and PAUL (2003) in numerical simulations. This method is also effective in order to retrieve the scattering mean free path. We perform a partial reconstruction of the Green's function in a strongly scattering medium in numerical simulations. The prediction of the flux asymmetry allows defining the parts of the coda providing the same information as ambient noise cross correlation.

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.

Finite Temperature Densities via the S-Function Method with Application to Electron Screening in Plasmas

NASA Astrophysics Data System (ADS)

Watrous, Mitchell James

1997-12-01

A new approach to the Green's-function method for the calculation of equilibrium densities within the finite temperature, Kohn-Sham formulation of density functional theory is presented, which extends the method to all temperatures. The contour of integration in the complex energy plane is chosen such that the density is given by a sum of Green's function differences evaluated at the Matsubara frequencies, rather than by the calculation and summation of Kohn-Sham single-particle wave functions. The Green's functions are written in terms of their spectral representation and are calculated as the solutions of their defining differential equations. These differential equations are boundary value problems as opposed to the standard eigenvalue problems. For large values of the complex energy, the differential equations are further simplified from second to first-order by writing the Green's functions in terms of logarithmic derivatives. An asymptotic expression for the Green's functions is derived, which allows the sum over Matsubara poles to be approximated. The method is applied to the screening of nuclei by electrons in finite temperature plasmas. To demonstrate the method's utility, and to illustrate its advantages, the results of previous wave function type calculations for protons and neon nuclei are reproduced. The method is also used to formulate a new screening model for fusion reactions in the solar core, and the predicted reaction rate enhancements factors are compared with existing models.

Quenched dynamics and spin-charge separation in an interacting topological lattice

NASA Astrophysics Data System (ADS)

Barbiero, L.; Santos, L.; Goldman, N.

2018-05-01

We analyze the static and dynamical properties of a one-dimensional topological lattice, the fermionic Su-Schrieffer-Heeger model, in the presence of on-site interactions. Based on a study of charge and spin correlation functions, we elucidate the nature of the topological edge modes, which, depending on the sign of the interactions, either display particles of opposite spin on opposite edges, or a pair and a holon. This study of correlation functions also highlights the strong entanglement that exists between the opposite edges of the system. This last feature has remarkable consequences upon subjecting the system to a quench, where an instantaneous edge-to-edge signal appears in the correlation functions characterizing the edge modes. Besides, other correlation functions are shown to propagate in the bulk according to the light cone imposed by the Lieb-Robinson bound. Our study reveals how one-dimensional lattices exhibiting entangled topological edge modes allow for a nontrivial correlation spreading, while providing an accessible platform to detect spin-charge separation using state-of-the-art experimental techniques.

Spin-polarized density-matrix functional theory of the single-impurity Anderson model

NASA Astrophysics Data System (ADS)

Töws, W.; Pastor, G. M.

2012-12-01

Lattice density functional theory (LDFT) is used to investigate spin excitations in the single-impurity Anderson model. In this method, the single-particle density matrix γijσ with respect to the lattice sites replaces the wave function as the basic variable of the many-body problem. A recently developed two-level approximation (TLA) to the interaction-energy functional W[γ] is extended to systems having spin-polarized density distributions and bond orders. This allows us to investigate the effect of external magnetic fields and, in particular, the important singlet-triplet gap ΔE, which determines the Kondo temperature. Applications to finite Anderson rings and square lattices show that the gap ΔE as well as other ground-state and excited-state properties are very accurately reproduced. One concludes that the spin-polarized TLA is reliable in all interaction regimes, from weak to strong correlations, for different hybridization strengths and for all considered impurity valence states. In this way the efficiency of LDFT to account for challenging electron-correlation effects is demonstrated.

Interaction-induced effects on Bose-Hubbard parameters

NASA Astrophysics Data System (ADS)

Kremer, Mark; Sachdeva, Rashi; Benseny, Albert; Busch, Thomas

2017-12-01

We study the effects of repulsive on-site interactions on the broadening of the localized Wannier functions used for calculating the parameters to describe ultracold atoms in optical lattices. For this, we replace the common single-particle Wannier functions, which do not contain any information about the interactions, by two-particle Wannier functions obtained from an exact solution which takes the interactions into account. We then use these interaction-dependent basis functions to calculate the Bose-Hubbard model parameters, showing that they are substantially different both at low and high lattice depths from the ones calculated using single-particle Wannier functions. Our results suggest that density effects are not negligible for many parameter ranges and need to be taken into account in metrology experiments.

An estimate for the thermal photon rate from lattice QCD

NASA Astrophysics Data System (ADS)

Brandt, Bastian B.; Francis, Anthony; Harris, Tim; Meyer, Harvey B.; Steinberg, Aman

2018-03-01

We estimate the production rate of photons by the quark-gluon plasma in lattice QCD. We propose a new correlation function which provides better control over the systematic uncertainty in estimating the photon production rate at photon momenta in the range πT/2 to 2πT. The relevant Euclidean vector current correlation functions are computed with Nf = 2 Wilson clover fermions in the chirally-symmetric phase. In order to estimate the photon rate, an ill-posed problem for the vector-channel spectral function must be regularized. We use both a direct model for the spectral function and a modelindependent estimate from the Backus-Gilbert method to give an estimate for the photon rate.

A contour for the entanglement entropies in harmonic lattices

NASA Astrophysics Data System (ADS)

Coser, Andrea; De Nobili, Cristiano; Tonni, Erik

2017-08-01

We construct a contour function for the entanglement entropies in generic harmonic lattices. In one spatial dimension, numerical analysis are performed by considering harmonic chains with either periodic or Dirichlet boundary conditions. In the massless regime and for some configurations where the subsystem is a single interval, the numerical results for the contour function are compared to the inverse of the local weight function which multiplies the energy-momentum tensor in the corresponding entanglement hamiltonian, found through conformal field theory methods, and a good agreement is observed. A numerical analysis of the contour function for the entanglement entropy is performed also in a massless harmonic chain for a subsystem made by two disjoint intervals.

Application of microencapsulation for the safe delivery of green tea polyphenols in food systems: Review and recent advances.

PubMed

Massounga Bora, Awa Fanny; Ma, Shaojie; Li, Xiaodong; Liu, Lu

2018-03-01

Green tea has been associated with the prevention and reduction of a wide range of severe health conditions such as cancer, immune, and cardiovascular diseases. The health benefits associated with green tea consumption have been predominantly attributed to green tea polyphenols. The functional properties of green tea polyphenols are mainly anti-oxidative, antimutagenic, anticarcinogenic, anti-microbial, etc. These excellent properties have recently gained considerable attention in the food industry. However, their application is limited by their sensitivity to factors like temperature, light, pH, oxygen, etc. More, studies have reported the occurrence of unpleasant taste and color transfer during food processing. Lastly, the production of functional food requires to maintain the stability, bioactivity, and bioavailability of the active compounds. To tackle these obstacles, technological approaches like microencapsulation have been developed and applied for the formulation of green tea-enriched food products. The present review discusses the novelty in microencapsulation techniques for the safe delivery of green tea polyphenols in food matrices. After a literature on the green tea polyphenols composition, and their health attributes, the encapsulation methods and the coating materials are presented. The application of green tea encapsulates in food matrices as well as their effect on food functional and sensory properties are also discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

Synthesis and photoluminescence of EuII in barium zinc orthosilicate: a novel green color emitting phosphor for white-LEDs.

PubMed

Kasturi, S; Sivakumar, V; Varadaraju, U V

2017-05-01

A series of Eu 2+ -activated barium orthosilicates (BaZnSiO 4 ) were synthesized using a high-temperature solid-state reaction. A photoluminescence excitation study of Eu 2 + shows a broad absorption band in the range of 270-450 nm, with multiple absorption peak maxima (310, 350 and 400 nm) due to 4f-5d electronic transition. The emission spectra of all the compositions show green color emission (in the spectral region 450-550 nm with a peak maximum at 502 nm and a shoulder at ~ 490 nm) with appropriate Comission Internationale de l'Eclairage (CIE) color coordinates. The two emission peaks are due to the presence of Eu 2 + in two different Ba sites in the BaZnSiO 4 host lattice. The energy transfers between the Eu 2 + ions in BaZnSiO 4 host are elucidated from the critical concentration quenching data based on the electronic multipolar interaction. All Eu 2 + -activated BaZnSiO 4 phosphor materials can be efficiently excited in the ultraviolet (UV) to near UV-region (270-420 nm), making them attractive candidate as a green phosphor for solid state lighting-white light-emitting diodes. Copyright © 2016 John Wiley & Sons, Ltd.

A New Green Titania with Enhanced NIR Absorption for Mitochondria-Targeted Cancer Therapy.

PubMed

Mou, Juan; Lin, Tianquan; Huang, Fuqiang; Shi, Jianlin; Chen, Hangrong

2017-01-01

A new kind of green titania ( G -TiO 2- x ) with obvious green color was facilely synthesized from black titania ( B -TiO 2- x ) through subsequently strong ultrasonication. Comparatively, this stable G -TiO 2- x shows much enhanced near infrared (NIR) absorption, especially around 920 nm, which can be ascribed to the obvious change of TiO 2- x lattice order owing to the effect of ultrasonication. This feature enables G -TiO 2- x to be stimulated with 980 nm laser in the combined photodynamic therapy (PDT) and photothermal therapy (PTT), which is greatly beneficial for improving tissue penetration depth. Furthermore, since mitochondria are preferred subcellular organelles for PDT/PTT, G -TiO 2- x was further designed to conjugate with triphenylphosphonium (TPP) ligand for mitochondria-targeted PDT/PTT to obtain precise cancer treatment. Attributing to the high mitochondria-targeting efficiency and simultaneously synergistic PDT/PTT, high phototherapeutic efficacy and safety with a much lower laser power density (980 nm, 0.72 W cm -2 ) and low materials dosage were achieved both in vitro and in vivo . In addition, negligible toxicity was found, indicating high biocompatibility. This novel G -TiO 2- x could provide new strategies for future precise minimal/non-invasive tumor treatment.

A New Green Titania with Enhanced NIR Absorption for Mitochondria-Targeted Cancer Therapy

PubMed Central

Mou, Juan; Lin, Tianquan; Huang, Fuqiang; Shi, Jianlin; Chen, Hangrong

2017-01-01

A new kind of green titania (G-TiO2-x) with obvious green color was facilely synthesized from black titania (B-TiO2-x) through subsequently strong ultrasonication. Comparatively, this stable G-TiO2-x shows much enhanced near infrared (NIR) absorption, especially around 920 nm, which can be ascribed to the obvious change of TiO2-x lattice order owing to the effect of ultrasonication. This feature enables G-TiO2-x to be stimulated with 980 nm laser in the combined photodynamic therapy (PDT) and photothermal therapy (PTT), which is greatly beneficial for improving tissue penetration depth. Furthermore, since mitochondria are preferred subcellular organelles for PDT/PTT, G-TiO2-x was further designed to conjugate with triphenylphosphonium (TPP) ligand for mitochondria-targeted PDT/PTT to obtain precise cancer treatment. Attributing to the high mitochondria-targeting efficiency and simultaneously synergistic PDT/PTT, high phototherapeutic efficacy and safety with a much lower laser power density (980 nm, 0.72 W cm-2) and low materials dosage were achieved both in vitro and in vivo. In addition, negligible toxicity was found, indicating high biocompatibility. This novel G-TiO2-x could provide new strategies for future precise minimal/non-invasive tumor treatment. PMID:28529636

Scaled lattice fermion fields, stability bounds, and regularity

NASA Astrophysics Data System (ADS)

O'Carroll, Michael; Faria da Veiga, Paulo A.

2018-02-01

We consider locally gauge-invariant lattice quantum field theory models with locally scaled Wilson-Fermi fields in d = 1, 2, 3, 4 spacetime dimensions. The use of scaled fermions preserves Osterwalder-Seiler positivity and the spectral content of the models (the decay rates of correlations are unchanged in the infinite lattice). In addition, it also results in less singular, more regular behavior in the continuum limit. Precisely, we treat general fermionic gauge and purely fermionic lattice models in an imaginary-time functional integral formulation. Starting with a hypercubic finite lattice Λ ⊂(aZ ) d, a ∈ (0, 1], and considering the partition function of non-Abelian and Abelian gauge models (the free fermion case is included) neglecting the pure gauge interactions, we obtain stability bounds uniformly in the lattice spacing a ∈ (0, 1]. These bounds imply, at least in the subsequential sense, the existence of the thermodynamic (Λ ↗ (aZ ) d) and the continuum (a ↘ 0) limits. Specializing to the U(1) gauge group, the known non-intersecting loop expansion for the d = 2 partition function is extended to d = 3 and the thermodynamic limit of the free energy is shown to exist with a bound independent of a ∈ (0, 1]. In the case of scaled free Fermi fields (corresponding to a trivial gauge group with only the identity element), spectral representations are obtained for the partition function, free energy, and correlations. The thermodynamic and continuum limits of the free fermion free energy are shown to exist. The thermodynamic limit of n-point correlations also exist with bounds independent of the point locations and a ∈ (0, 1], and with no n! dependence. Also, a time-zero Hilbert-Fock space is constructed, as well as time-zero, spatially pointwise scaled fermion creation operators which are shown to be norm bounded uniformly in a ∈ (0, 1]. The use of our scaled fields since the beginning allows us to extract and isolate the singularities of the free energy when a ↘ 0.

Combining phase-field crystal methods with a Cahn-Hilliard model for binary alloys

NASA Astrophysics Data System (ADS)

Balakrishna, Ananya Renuka; Carter, W. Craig

2018-04-01

Diffusion-induced phase transitions typically change the lattice symmetry of the host material. In battery electrodes, for example, Li ions (diffusing species) are inserted between layers in a crystalline electrode material (host). This diffusion induces lattice distortions and defect formations in the electrode. The structural changes to the lattice symmetry affect the host material's properties. Here, we propose a 2D theoretical framework that couples a Cahn-Hilliard (CH) model, which describes the composition field of a diffusing species, with a phase-field crystal (PFC) model, which describes the host-material lattice symmetry. We couple the two continuum models via coordinate transformation coefficients. We introduce the transformation coefficients in the PFC method to describe affine lattice deformations. These transformation coefficients are modeled as functions of the composition field. Using this coupled approach, we explore the effects of coarse-grained lattice symmetry and distortions on a diffusion-induced phase transition process. In this paper, we demonstrate the working of the CH-PFC model through three representative examples: First, we describe base cases with hexagonal and square symmetries for two composition fields. Next, we illustrate how the CH-PFC method interpolates lattice symmetry across a diffuse phase boundary. Finally, we compute a Cahn-Hilliard type of diffusion and model the accompanying changes to lattice symmetry during a phase transition process.

Lattice Parameter Behavior with Different Nd and O Concentrations in (U 1-yNd y)O 2±x Solid Solution

DOE PAGES

Lee, Seung Min; Knight, Travis W.; Voit, Stwart L.; ...

2016-02-02

The solid solution of (U1-yFPy)O- 2±x, has the same fluorite structure as UO 2±x lambda, and the lattice parameter is affected by dissolved fission product and oxygen concentrations. We investigated the relation between the lattice parameter and the concentrations of neodymium and oxygen in the fluorite structure of (U 1-yNd y)O 2±x using X-ray diffraction. Moreover, the lattice parameter behavior in the (U 1-yNd y)O 2±x, solid solution shows a linear change as a function of the oxygen-to-metal ratio and solubility of neodymium. The lattice parameter depends on the radii of ions forming the fluorite structure and also can bemore » expressed by a particular rule (modified Vegard's law). Furthermore, the numerical analyses of the lattice parameters for the stoichiometric and nonstoichionietric solid solutions were conducted, and the lattice parameter model for the (U1-yNdy)O 2±x, solid solution was assessed. There is a very linear relationship between the lattice parameter and the Nd and O concentration for the stoichiometry and nonstoichiometry of the (U 1-yNd y)O 2±x solid solution was verified.« less

Phase transition in 2-d system of quadrupoles on square lattice with anisotropic field

NASA Astrophysics Data System (ADS)

Sallabi, A. K.; Alkhttab, M.

2014-12-01

Monte Carlo method is used to study a simple model of two-dimensional interacting quadrupoles on ionic square lattice with anisotropic strength provided by the ionic lattice. Order parameter, susceptibility and correlation function data, show that this system form an ordered structure with p(2×1) symmetry at low temperature. The p(2×1) structure undergoes an order-disorder phase transition into disordered (1×1) phase at 8.3K. The two-point correlation function show exponential dependence on distance both above and below the transition temperature. At Tc the two-point correlation function shows a power law dependence on distance, e.g. C(r) ~ 1η. The value of the exponent η at Tc shows small deviation from the Ising value and indicates that this system falls into the same universality class as the XY model with cubic anisotropy. This model can be applied to prototypical quadrupoles physisorbed systems as N2 on NaCl(100).

Susceptibility of the Ising Model on a Kagomé Lattice by Using Wang-Landau Sampling

NASA Astrophysics Data System (ADS)

Kim, Seung-Yeon; Kwak, Wooseop

2018-03-01

The susceptibility of the Ising model on a kagomé lattice has never been obtained. We investigate the properties of the kagomé-lattice Ising model by using the Wang-Landau sampling method. We estimate both the magnetic scaling exponent yh = 1.90(1) and the thermal scaling exponent yt = 1.04(2) only from the susceptibility. From the estimated values of yh and yt, we obtain all the critical exponents, the specific-heat critical exponent α = 0.08(4), the spontaneous-magnetization critical exponent β = 0.10(1), the susceptibility critical exponent γ = 1.73(5), the isothermalmagnetization critical exponent δ = 16(4), the correlation-length critical exponent ν = 0.96(2), and the correlation-function critical exponent η = 0.20(4), without using any other thermodynamic function, such as the specific heat, magnetization, correlation length, and correlation function. One should note that the evaluation of all the critical exponents only from information on the susceptibility is an innovative approach.

Exact finite volume expectation values of \\overline{Ψ}Ψ in the massive Thirring model from light-cone lattice correlators

NASA Astrophysics Data System (ADS)

Hegedűs, Árpád

2018-03-01

In this paper, using the light-cone lattice regularization, we compute the finite volume expectation values of the composite operator \\overline{Ψ}Ψ between pure fermion states in the Massive Thirring Model. In the light-cone regularized picture, this expectation value is related to 2-point functions of lattice spin operators being located at neighboring sites of the lattice. The operator \\overline{Ψ}Ψ is proportional to the trace of the stress-energy tensor. This is why the continuum finite volume expectation values can be computed also from the set of non-linear integral equations (NLIE) governing the finite volume spectrum of the theory. Our results for the expectation values coming from the computation of lattice correlators agree with those of the NLIE computations. Previous conjectures for the LeClair-Mussardo-type series representation of the expectation values are also checked.

Intergranular stress study of TC11 titanium alloy after laser shock peening by synchrotron-based high-energy X-ray diffraction

NASA Astrophysics Data System (ADS)

Su, R.; Li, L.; Wang, Y. D.; Nie, Z. H.; Ren, Y.; Zhou, X.; Wang, J.

2018-05-01

The distribution of residual lattice strain as a function of depth were carefully investigated by synchrotron-based high energy X-ray diffraction (HEXRD) in TC11 titanium alloy after laser shock peening (LSP). The results presented big compressive residual lattice strains at surface and subsurface, then tensile residual lattice strains in deeper region, and finally close to zero lattice strains in further deep interior with no plastic deformation thereafter. These evolutions in residual lattice strains were attributed to the balance of direct load effect from laser shock wave and the derivative restriction force effect from surrounding material. Significant intergranular stress was evidenced in the processed sample. The intergranular stress exhibited the largest value at surface, and rapidly decreased with depth increase. The magnitude of intergranular stress was proportional to the severity of the plastic deformation caused by LSP. Two shocks generated larger intergranular stress than one shock.

A Lattice-Misfit-Dependent Damage Model for Non-linear Damage Accumulations Under Monotonous Creep in Single Crystal Superalloys

NASA Astrophysics Data System (ADS)

le Graverend, J.-B.

2018-05-01

A lattice-misfit-dependent damage density function is developed to predict the non-linear accumulation of damage when a thermal jump from 1050 °C to 1200 °C is introduced somewhere in the creep life. Furthermore, a phenomenological model aimed at describing the evolution of the constrained lattice misfit during monotonous creep load is also formulated. The response of the lattice-misfit-dependent plasticity-coupled damage model is compared with the experimental results obtained at 140 and 160 MPa on the first generation Ni-based single crystal superalloy MC2. The comparison reveals that the damage model is well suited at 160 MPa and less at 140 MPa because the transfer of stress to the γ' phase occurs for stresses above 150 MPa which leads to larger variations and, therefore, larger effects of the constrained lattice misfit on the lifetime during thermo-mechanical loading.

A high data rate universal lattice decoder on FPGA

NASA Astrophysics Data System (ADS)

Ma, Jing; Huang, Xinming; Kura, Swapna

2005-06-01

This paper presents the architecture design of a high data rate universal lattice decoder for MIMO channels on FPGA platform. A phost strategy based lattice decoding algorithm is modified in this paper to reduce the complexity of the closest lattice point search. The data dependency of the improved algorithm is examined and a parallel and pipeline architecture is developed with the iterative decoding function on FPGA and the division intensive channel matrix preprocessing on DSP. Simulation results demonstrate that the improved lattice decoding algorithm provides better bit error rate and less iteration number compared with the original algorithm. The system prototype of the decoder shows that it supports data rate up to 7Mbit/s on a Virtex2-1000 FPGA, which is about 8 times faster than the original algorithm on FPGA platform and two-orders of magnitude better than its implementation on a DSP platform.

Self-assembly of a binodal metal-organic framework exhibiting a demi-regular lattice.

PubMed

Yan, Linghao; Kuang, Guowen; Zhang, Qiushi; Shang, Xuesong; Liu, Pei Nian; Lin, Nian

2017-10-26

Designing metal-organic frameworks with new topologies is a long-standing quest because new topologies often accompany new properties and functions. Here we report that 1,3,5-tris[4-(pyridin-4-yl)phenyl]benzene molecules coordinate with Cu atoms to form a two-dimensional framework in which Cu adatoms form a nanometer-scale demi-regular lattice. The lattice is articulated by perfectly arranged twofold and threefold pyridyl-Cu coordination motifs in a ratio of 1 : 6 and features local dodecagonal symmetry. This structure is thermodynamically robust and emerges solely when the molecular density is at a critical value. In comparison, we present three framework structures that consist of semi-regular and regular lattices of Cu atoms self-assembled out of 1,3,5-tris[4-(pyridin-4-yl)phenyl]benzene and trispyridylbenzene molecules. Thus a family of regular, semi-regular and demi-regular lattices can be achieved by Cu-pyridyl coordination.

Programming Self-Assembly of DNA Origami Honeycomb Two-Dimensional Lattices and Plasmonic Metamaterials.

PubMed

Wang, Pengfei; Gaitanaros, Stavros; Lee, Seungwoo; Bathe, Mark; Shih, William M; Ke, Yonggang

2016-06-22

Scaffolded DNA origami has proven to be a versatile method for generating functional nanostructures with prescribed sub-100 nm shapes. Programming DNA-origami tiles to form large-scale 2D lattices that span hundreds of nanometers to the micrometer scale could provide an enabling platform for diverse applications ranging from metamaterials to surface-based biophysical assays. Toward this end, here we design a family of hexagonal DNA-origami tiles using computer-aided design and demonstrate successful self-assembly of micrometer-scale 2D honeycomb lattices and tubes by controlling their geometric and mechanical properties including their interconnecting strands. Our results offer insight into programmed self-assembly of low-defect supra-molecular DNA-origami 2D lattices and tubes. In addition, we demonstrate that these DNA-origami hexagon tiles and honeycomb lattices are versatile platforms for assembling optical metamaterials via programmable spatial arrangement of gold nanoparticles (AuNPs) into cluster and superlattice geometries.

Critical points of the O(n) loop model on the martini and the 3-12 lattices

NASA Astrophysics Data System (ADS)

Ding, Chengxiang; Fu, Zhe; Guo, Wenan

2012-06-01

We derive the critical line of the O(n) loop model on the martini lattice as a function of the loop weight n basing on the critical points on the honeycomb lattice conjectured by Nienhuis [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.49.1062 49, 1062 (1982)]. In the limit n→0 we prove the connective constant μ=1.7505645579⋯ of self-avoiding walks on the martini lattice. A finite-size scaling analysis based on transfer matrix calculations is also performed. The numerical results coincide with the theoretical predictions with a very high accuracy. Using similar numerical methods, we also study the O(n) loop model on the 3-12 lattice. We obtain similarly precise agreement with the critical points given by Batchelor [J. Stat. Phys.JSTPBS0022-471510.1023/A:1023065215233 92, 1203 (1998)].

Omega-Omega interaction from 2+1-flavor lattice quantum chromodynamics

NASA Astrophysics Data System (ADS)

Yamada, Masanori; Sasaki, Kenji; Aoki, Sinya; Doi, Takumi; Hatsuda, Tetsuo; Ikeda, Yoichi; Inoue, Takashi; Ishii, Noriyoshi; Murano, Keiko; Nemura, Hidekatsu

2015-07-01

We investigate the interaction between Ω baryons in the {^{1}S}_0 channel from 2{+ }1-flavor lattice quantum chromodynamics (QCD) simulations. On the basis of the HAL QCD method, the Ω Ω potential is extracted from the Nambu-Bethe-Salpeter wave function calculated on the lattice by using the PACS-CS gauge configurations with a lattice spacing of a˜eq 0.09fm, a lattice volume of L˜eq 2.9fm, and quark masses corresponding to m_π ˜eq 700MeV and m_Ω ˜eq 1970MeV. The Ω Ω potential has a repulsive core at short distances and an attractive well at intermediate distances. Accordingly, the phase shift obtained from the potential shows moderate attraction at low energies. Our data indicate that the Ω Ω system with the present quark masses may appear close to the unitary limit where the scattering length diverges.

Large local lattice expansion in graphene adlayers grown on copper

NASA Astrophysics Data System (ADS)

Chen, Chaoyu; Avila, José; Arezki, Hakim; Nguyen, Van Luan; Shen, Jiahong; Mucha-Kruczyński, Marcin; Yao, Fei; Boutchich, Mohamed; Chen, Yue; Lee, Young Hee; Asensio, Maria C.

2018-05-01

Variations of the lattice parameter can significantly change the properties of a material, and, in particular, its electronic behaviour. In the case of graphene, however, variations of the lattice constant with respect to graphite have been limited to less than 2.5% due to its well-established high in-plane stiffness. Here, through systematic electronic and lattice structure studies, we report regions where the lattice constant of graphene monolayers grown on copper by chemical vapour deposition increases up to 7.5% of its relaxed value. Density functional theory calculations confirm that this expanded phase is energetically metastable and driven by the enhanced interaction between the substrate and the graphene adlayer. We also prove that this phase possesses distinctive chemical and electronic properties. The inherent phase complexity of graphene grown on copper foils revealed in this study may inspire the investigation of possible metastable phases in other seemingly simple heterostructure systems.

Neighbourhood green space, physical function and participation in physical activities among elderly men: the Caerphilly Prospective study

PubMed Central

2014-01-01

Background The built environment in which older people live plays an important role in promoting or inhibiting physical activity. Most work on this complex relationship between physical activity and the environment has excluded people with reduced physical function or ignored the difference between groups with different levels of physical function. This study aims to explore the role of neighbourhood green space in determining levels of participation in physical activity among elderly men with different levels of lower extremity physical function. Method Using data collected from the Caerphilly Prospective Study (CaPS) and green space data collected from high resolution Landmap true colour aerial photography, we first investigated the effect of the quantity of neighbourhood green space and the variation in neighbourhood vegetation on participation in physical activity for 1,010 men aged 66 and over in Caerphilly county borough, Wales, UK. Second, we explored whether neighbourhood green space affects groups with different levels of lower extremity physical function in different ways. Results Increasing percentage of green space within a 400 meters radius buffer around the home was significantly associated with more participation in physical activity after adjusting for lower extremity physical function, psychological distress, general health, car ownership, age group, marital status, social class, education level and other environmental factors (OR = 1.21, 95% CI 1.05, 1.41). A statistically significant interaction between the variation in neighbourhood vegetation and lower extremity physical function was observed (OR = 1.92, 95% CI 1.12, 3.28). Conclusion Elderly men living in neighbourhoods with more green space have higher levels of participation in regular physical activity. The association between variation in neighbourhood vegetation and regular physical activity varied according to lower extremity physical function. Subjects reporting poor lower extremity physical function living in neighbourhoods with more homogeneous vegetation (i.e. low variation) were more likely to participate in regular physical activity than those living in neighbourhoods with less homogeneous vegetation (i.e. high variation). Good lower extremity physical function reduced the adverse effect of high variation vegetation on participation in regular physical activity. This provides a basis for the future development of novel interventions that aim to increase levels of physical activity in later life, and has implications for planning policy to design, preserve, facilitate and encourage the use of green space near home. PMID:24646136

Neighbourhood green space, physical function and participation in physical activities among elderly men: the Caerphilly Prospective study.

PubMed

Gong, Yi; Gallacher, John; Palmer, Stephen; Fone, David

2014-03-19

The built environment in which older people live plays an important role in promoting or inhibiting physical activity. Most work on this complex relationship between physical activity and the environment has excluded people with reduced physical function or ignored the difference between groups with different levels of physical function. This study aims to explore the role of neighbourhood green space in determining levels of participation in physical activity among elderly men with different levels of lower extremity physical function. Using data collected from the Caerphilly Prospective Study (CaPS) and green space data collected from high resolution Landmap true colour aerial photography, we first investigated the effect of the quantity of neighbourhood green space and the variation in neighbourhood vegetation on participation in physical activity for 1,010 men aged 66 and over in Caerphilly county borough, Wales, UK. Second, we explored whether neighbourhood green space affects groups with different levels of lower extremity physical function in different ways. Increasing percentage of green space within a 400 meters radius buffer around the home was significantly associated with more participation in physical activity after adjusting for lower extremity physical function, psychological distress, general health, car ownership, age group, marital status, social class, education level and other environmental factors (OR = 1.21, 95% CI 1.05, 1.41). A statistically significant interaction between the variation in neighbourhood vegetation and lower extremity physical function was observed (OR = 1.92, 95% CI 1.12, 3.28). Elderly men living in neighbourhoods with more green space have higher levels of participation in regular physical activity. The association between variation in neighbourhood vegetation and regular physical activity varied according to lower extremity physical function. Subjects reporting poor lower extremity physical function living in neighbourhoods with more homogeneous vegetation (i.e. low variation) were more likely to participate in regular physical activity than those living in neighbourhoods with less homogeneous vegetation (i.e. high variation). Good lower extremity physical function reduced the adverse effect of high variation vegetation on participation in regular physical activity. This provides a basis for the future development of novel interventions that aim to increase levels of physical activity in later life, and has implications for planning policy to design, preserve, facilitate and encourage the use of green space near home.

Self-assembly of multi-stranded RNA motifs into lattices and tubular structures

DOE PAGES

Stewart, Jaimie Marie; Subramanian, Hari K. K.; Franco, Elisa

2017-02-16

Rational design of nucleic acidmolecules yields selfassembling scaffolds with increasing complexity, size and functionality. It is an open question whether design methods tailored to build DNA nanostructures can be adapted to build RNA nanostructures with comparable features. We demonstrate the formation of RNA lattices and tubular assemblies from double crossover (DX) tiles, a canonical motif in DNA nanotechnology. Tubular structures can exceed 1 m in length, suggesting that this DX motif can produce very robust lattices. Some of these tubes spontaneously form with left-handed chirality. We obtain assemblies by using two methods: a protocol where gel-extracted RNA strands are slowlymore » annealed, and a one-pot transcription and anneal procedure. We then identify the tile nick position as a structural requirement for lattice formation. These results demonstrate that stable RNA structures can be obtained with design tools imported from DNA nanotechnology. These large assemblies could be potentially integrated with a variety of functional RNA motifs for drug or nanoparticle delivery, or for colocalization of cellular components.« less

Self-assembly of multi-stranded RNA motifs into lattices and tubular structures

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

Stewart, Jaimie Marie; Subramanian, Hari K. K.; Franco, Elisa

Rational design of nucleic acidmolecules yields selfassembling scaffolds with increasing complexity, size and functionality. It is an open question whether design methods tailored to build DNA nanostructures can be adapted to build RNA nanostructures with comparable features. We demonstrate the formation of RNA lattices and tubular assemblies from double crossover (DX) tiles, a canonical motif in DNA nanotechnology. Tubular structures can exceed 1 m in length, suggesting that this DX motif can produce very robust lattices. Some of these tubes spontaneously form with left-handed chirality. We obtain assemblies by using two methods: a protocol where gel-extracted RNA strands are slowlymore » annealed, and a one-pot transcription and anneal procedure. We then identify the tile nick position as a structural requirement for lattice formation. These results demonstrate that stable RNA structures can be obtained with design tools imported from DNA nanotechnology. These large assemblies could be potentially integrated with a variety of functional RNA motifs for drug or nanoparticle delivery, or for colocalization of cellular components.« less

Lattice constant in nonstoichiometric uranium dioxide from first principles

NASA Astrophysics Data System (ADS)

Bruneval, Fabien; Freyss, Michel; Crocombette, Jean-Paul

2018-02-01

Nonstoichiometric uranium dioxide experiences a shrinkage of its lattice constant with increasing oxygen content, in both the hypostoichiometric and the hyperstoichiometric regimes. Based on first-principles calculations within the density functional theory (DFT)+U approximation, we have developed a point defect model that accounts for the volume of relaxation of the most significant intrinsic defects of UO2. Our point defect model takes special care of the treatment of the charged defects in the equilibration of the model and in the determination of reliable defect volumes of formation. In the hypostoichiometric regime, the oxygen vacancies are dominant and explain the lattice constant variation with their surprisingly positive volume of relaxation. In the hyperstoichiometric regime, the uranium vacancies are predicted to be the dominating defect,in contradiction with experimental observations. However, disregarding uranium vacancies allows us to recover a good match for the lattice-constant variation as a function of stoichiometry. This can be considered a clue that the uranium vacancies are indeed absent in UO2 +x, possibly due to the very slow diffusion of uranium.

Self-assembly of multi-stranded RNA motifs into lattices and tubular structures

PubMed Central

Stewart, Jaimie Marie; Subramanian, Hari K. K.

2017-01-01

Abstract Rational design of nucleic acid molecules yields self-assembling scaffolds with increasing complexity, size and functionality. It is an open question whether design methods tailored to build DNA nanostructures can be adapted to build RNA nanostructures with comparable features. Here we demonstrate the formation of RNA lattices and tubular assemblies from double crossover (DX) tiles, a canonical motif in DNA nanotechnology. Tubular structures can exceed 1 μm in length, suggesting that this DX motif can produce very robust lattices. Some of these tubes spontaneously form with left-handed chirality. We obtain assemblies by using two methods: a protocol where gel-extracted RNA strands are slowly annealed, and a one-pot transcription and anneal procedure. We identify the tile nick position as a structural requirement for lattice formation. Our results demonstrate that stable RNA structures can be obtained with design tools imported from DNA nanotechnology. These large assemblies could be potentially integrated with a variety of functional RNA motifs for drug or nanoparticle delivery, or for colocalization of cellular components. PMID:28204562

Numerical method based on the lattice Boltzmann model for the Fisher equation.

PubMed

Yan, Guangwu; Zhang, Jianying; Dong, Yinfeng

2008-06-01

In this paper, a lattice Boltzmann model for the Fisher equation is proposed. First, the Chapman-Enskog expansion and the multiscale time expansion are used to describe higher-order moment of equilibrium distribution functions and a series of partial differential equations in different time scales. Second, the modified partial differential equation of the Fisher equation with the higher-order truncation error is obtained. Third, comparison between numerical results of the lattice Boltzmann models and exact solution is given. The numerical results agree well with the classical ones.

Local electronic effects and irradiation resistance in high-entropy alloys

DOE PAGES

Egami, Takeshi; Stocks, George Malcolm; Nicholson, Don; ...

2015-08-14

High-entropy alloys are multicomponent solid solutions in which various elements with different chemistries and sizes occupy the same crystallographic lattice sites. Thus, none of the atoms perfectly fit the lattice site, giving rise to considerable local lattice distortions and atomic-level stresses. These characteristics can be beneficial for performance under both radiation and in a high-temperature environment, making them attractive candidates as nuclear materials. We discuss electronic origin of the atomic-level stresses based upon first-principles calculations using a density functional theory approach.

Exciton Polaritons in a Two-Dimensional Lieb Lattice with Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Whittaker, C. E.; Cancellieri, E.; Walker, P. M.; Gulevich, D. R.; Schomerus, H.; Vaitiekus, D.; Royall, B.; Whittaker, D. M.; Clarke, E.; Iorsh, I. V.; Shelykh, I. A.; Skolnick, M. S.; Krizhanovskii, D. N.

2018-03-01

We study exciton polaritons in a two-dimensional Lieb lattice of micropillars. The energy spectrum of the system features two flat bands formed from S and Px ,y photonic orbitals, into which we trigger bosonic condensation under high power excitation. The symmetry of the orbital wave functions combined with photonic spin-orbit coupling gives rise to emission patterns with pseudospin texture in the flat band condensates. Our Letter shows the potential of polariton lattices for emulating flat band Hamiltonians with spin-orbit coupling, orbital degrees of freedom, and interactions.

Exciton Polaritons in a Two-Dimensional Lieb Lattice with Spin-Orbit Coupling.

PubMed

Whittaker, C E; Cancellieri, E; Walker, P M; Gulevich, D R; Schomerus, H; Vaitiekus, D; Royall, B; Whittaker, D M; Clarke, E; Iorsh, I V; Shelykh, I A; Skolnick, M S; Krizhanovskii, D N

2018-03-02

We study exciton polaritons in a two-dimensional Lieb lattice of micropillars. The energy spectrum of the system features two flat bands formed from S and P_{x,y} photonic orbitals, into which we trigger bosonic condensation under high power excitation. The symmetry of the orbital wave functions combined with photonic spin-orbit coupling gives rise to emission patterns with pseudospin texture in the flat band condensates. Our Letter shows the potential of polariton lattices for emulating flat band Hamiltonians with spin-orbit coupling, orbital degrees of freedom, and interactions.

Green's Functions in Space and Time.

ERIC Educational Resources Information Center

Rowe, E. G. Peter

1979-01-01

Gives a sketch of some topics in distribution theory that is technically simple, yet provides techniques for handling the partial differential equations satisfied by the most important Green's functions in physics. (Author/GA)

Nondestructive covalent functionalization of carbon nanotubes by selective oxidation of the original defects with K2FeO4

NASA Astrophysics Data System (ADS)

Zhang, Zhao-yang; Xu, Xue-cheng

2015-08-01

Chemical oxidation is still the major approach to the covalent functionalization of carbon nanotubes (CNTs). Theoretically, the defects on CNTs are more reactive than skeletal hexagons and should be preferentially oxidized, but conventional oxidation methods, e.g., HNO3/H2SO4 treatment, have poor reaction selectivity and inevitably consume the Cdbnd C bonds in the hexagonal lattices, leading to structural damage, π-electrons loss and weight decrease. In this work, we realized the nondestructive covalent functionalization of CNTs by selective oxidation of the defects. In our method, potassium ferrate K2FeVIO4 was employed as an oxidant for CNTs in H2SO4 medium. The CNT samples, before and after K2FeO4/H2SO4 treatment, were characterized with colloid dispersibility, IR, Raman spectroscopy, FESEM and XPS. The results indicated that (i) CNTs could be effectively oxidized by Fe (VI) under mild condition (60 °C, 3 h), and hydrophilic CNTs with abundant surface sbnd COOH groups were produced; and (ii) Fe (VI) oxidation of CNTs followed a defect-specific oxidation process, that is, only the sp3-hybridized carbon atoms on CNT surface were oxidized while the Cdbnd C bonds remained unaffected. This selective/nondestructive oxidation afforded oxidized CNTs in yields of above 100 wt%. This paper shows that K2FeO4/H2SO4 is an effective, nondestructive and green oxidation system for oxidative functionalization of CNTs and probably other carbon materials as well.

Evaluating green infrastructure in urban environments using a multi-taxa and functional diversity approach.

PubMed

Pinho, Pedro; Correia, Otília; Lecoq, Miguel; Munzi, Silvana; Vasconcelos, Sasha; Gonçalves, Paula; Rebelo, Rui; Antunes, Cristina; Silva, Patrícia; Freitas, Catarina; Lopes, Nuno; Santos-Reis, Margarida; Branquinho, Cristina

2016-05-01

Forested areas within cities host a large number of species, responsible for many ecosystem services in urban areas. The biodiversity in these areas is influenced by human disturbances such as atmospheric pollution and urban heat island effect. To ameliorate the effects of these factors, an increase in urban green areas is often considered sufficient. However, this approach assumes that all types of green cover have the same importance for species. Our aim was to show that not all forested green areas are equal in importance for species, but that based on a multi-taxa and functional diversity approach it is possible to value green infrastructure in urban environments. After evaluating the diversity of lichens, butterflies and other-arthropods, birds and mammals in 31 Mediterranean urban forests in south-west Europe (Almada, Portugal), bird and lichen functional groups responsive to urbanization were found. A community shift (tolerant species replacing sensitive ones) along the urbanization gradient was found, and this must be considered when using these groups as indicators of the effect of urbanization. Bird and lichen functional groups were then analyzed together with the characteristics of the forests and their surroundings. Our results showed that, contrary to previous assumptions, vegetation density and more importantly the amount of urban areas around the forest (matrix), are more important for biodiversity than forest quantity alone. This indicated that not all types of forested green areas have the same importance for biodiversity. An index of forest functional diversity was then calculated for all sampled forests of the area. This could help decision-makers to improve the management of urban green infrastructures with the goal of increasing functionality and ultimately ecosystem services in urban areas. Copyright © 2016 Elsevier Inc. All rights reserved.

Ecological connectivity networks in rapidly expanding cities.

PubMed

Nor, Amal Najihah M; Corstanje, Ron; Harris, Jim A; Grafius, Darren R; Siriwardena, Gavin M

2017-06-01

Urban expansion increases fragmentation of the landscape. In effect, fragmentation decreases connectivity, causes green space loss and impacts upon the ecology and function of green space. Restoration of the functionality of green space often requires restoring the ecological connectivity of this green space within the city matrix. However, identifying ecological corridors that integrate different structural and functional connectivity of green space remains vague. Assessing connectivity for developing an ecological network by using efficient models is essential to improve these networks under rapid urban expansion. This paper presents a novel methodological approach to assess and model connectivity for the Eurasian tree sparrow ( Passer montanus ) and Yellow-vented bulbul ( Pycnonotus goiavier ) in three cities (Kuala Lumpur, Malaysia; Jakarta, Indonesia and Metro Manila, Philippines). The approach identifies potential priority corridors for ecological connectivity networks. The study combined circuit models, connectivity analysis and least-cost models to identify potential corridors by integrating structure and function of green space patches to provide reliable ecological connectivity network models in the cities. Relevant parameters such as landscape resistance and green space structure (vegetation density, patch size and patch distance) were derived from an expert and literature-based approach based on the preference of bird behaviour. The integrated models allowed the assessment of connectivity for both species using different measures of green space structure revealing the potential corridors and least-cost pathways for both bird species at the patch sites. The implementation of improvements to the identified corridors could increase the connectivity of green space. This study provides examples of how combining models can contribute to the improvement of ecological networks in rapidly expanding cities and demonstrates the usefulness of such models for biodiversity conservation and urban planning.

Quantum-Critical Dynamics of the Skyrmion Lattice.

NASA Astrophysics Data System (ADS)

Green, Andrew G.

2002-03-01

Slightly away from exact filling of the lowest Landau level, the quantum Hall ferromagnet contains a finite density of magnetic vortices or Skyrmions[1,2]. These Skyrmions are expected to form a square lattice[3], the low energy excitations of which (translation/phonon modes and rotation/breathing modes) lead to dramatically enhanced nuclear relaxation[4,5]. Upon changing the filling fraction, the rotational modes undergo a quantum phase transition where zero-point fluctuations destroy the orientational order of the Skyrmions[4,6]. I will discuss the effect of this quantum critical point upon nuclear spin relaxation[7]. [1]S. L. Sondhi et al., Phys. Rev. B47, 16419 (1993). [2]S. E. Barrett et al., Phys. Rev. Lett. 74, 5112 (1995), A. Schmeller et al., Phys. Rev. Lett. 75, 4290 (1995). [3]L. Brey et al, Phys. Rev. Lett. 75, 2562 (1995). [4]R. Côté et al., Phys. Rev. Lett. 78, 4825 (1997). [5]R. Tycko et al., Science 268, 1460 (1995). [6]Yu V. Nazarov and A. V. Khaetskii, Phys. Rev. Lett. 80, 576 (1998). [7]A. G. Green, Phys. Rev. B61, R16 299 (2000).

Theory of parametrically amplified electron-phonon superconductivity

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

Babadi, Mehrtash; Knap, Michael; Martin, Ivar

2017-07-01

Ultrafast optical manipulation of ordered phases in strongly correlated materials is a topic of significant theoretical, experimental, and technological interest. Inspired by a recent experiment on light-induced superconductivity in fullerenes [M. Mitrano et al., Nature (London) 530, 461 (2016)], we develop a comprehensive theory of light-induced superconductivity in driven electron-phonon systemswith lattice nonlinearities. In analogy with the operation of parametric amplifiers, we show how the interplay between the external drive and lattice nonlinearities lead to significantly enhanced effective electron-phonon couplings. We provide a detailed and unbiased study of the nonequilibrium dynamics of the driven system using the real-time Green's functionmore » technique. To this end, we develop a Floquet generalization of the Migdal-Eliashberg theory and derive a numerically tractable set of quantum Floquet-Boltzmann kinetic equations for the coupled electron-phonon system. We study the role of parametric phonon generation and electronic heating in destroying the transient superconducting state. Finally, we predict the transient formation of electronic Floquet bands in time-and angle-resolved photoemission spectroscopy experiments as a consequence of the proposed mechanism.« less

A model for finite-deformation nonlinear thermomechanical response of single crystal copper under shock conditions

NASA Astrophysics Data System (ADS)

Luscher, Darby J.; Bronkhorst, Curt A.; Alleman, Coleman N.; Addessio, Francis L.

2013-09-01

A physically consistent framework for combining pressure-volume-temperature equations of state with crystal plasticity models is developed for the application of modeling the response of single and polycrystals under shock conditions. The particular model is developed for copper, thus the approach focuses on crystals of cubic symmetry although many of the concepts in the approach are applicable to crystals of lower symmetry. We employ a multiplicative decomposition of the deformation gradient into isochoric elastic, thermoelastic dilation, and plastic parts leading to a definition of isochoric elastic Green-Lagrange strain. This finite deformation kinematic decomposition enables a decomposition of Helmholtz free-energy into terms reflecting dilatational thermoelasticity, strain energy due to long-range isochoric elastic deformation of the lattice and a term reflecting energy stored in short range elastic lattice deformation due to evolving defect structures. A model for the single crystal response of copper is implemented consistent with the framework into a three-dimensional Lagrangian finite element code. Simulations exhibit favorable agreement with single and bicrystal experimental data for shock pressures ranging from 3 to 110 GPa.

Visible emission from bismuth-doped yttrium oxide thin films for lighting and display applications.

PubMed

Scarangella, Adriana; Fabbri, Filippo; Reitano, Riccardo; Rossi, Francesca; Priolo, Francesco; Miritello, Maria

2017-12-11

Due to the great development of light sources for several applications from displays to lighting, great efforts are devoted to find stable and efficient visible emitting materials. Moreover, the requirement of Si compatibility could enlarge the range of applications inside microelectronic chips. In this scenario, we have studied the emission properties of bismuth doped yttrium oxide thin films grown on crystalline silicon. Under optical pumping at room temperature a stable and strong visible luminescence has been observed. In particular, by the involvement of Bi ions in the two available lattice sites, the emission can be tuned from violet to green by changing the excitation wavelength. Moreover, under electron beam at low accelerating voltages (3 keV) a blue emission with high efficiency and excellent stability has been recorded. The color is generated by the involvement of Bi ions in both the lattice sites. These peculiarities make this material interesting as a luminescent medium for applications in light emitting devices and field emission displays by opening new perspectives for the realization of silicon-technology compatible light sources operating at room temperature.

Defect-free atomic array formation using the Hungarian matching algorithm

NASA Astrophysics Data System (ADS)

Lee, Woojun; Kim, Hyosub; Ahn, Jaewook

2017-05-01

Deterministic loading of single atoms onto arbitrary two-dimensional lattice points has recently been demonstrated, where by dynamically controlling the optical-dipole potential, atoms from a probabilistically loaded lattice were relocated to target lattice points to form a zero-entropy atomic lattice. In this atom rearrangement, how to pair atoms with the target sites is a combinatorial optimization problem: brute-force methods search all possible combinations so the process is slow, while heuristic methods are time efficient but optimal solutions are not guaranteed. Here, we use the Hungarian matching algorithm as a fast and rigorous alternative to this problem of defect-free atomic lattice formation. Our approach utilizes an optimization cost function that restricts collision-free guiding paths so that atom loss due to collision is minimized during rearrangement. Experiments were performed with cold rubidium atoms that were trapped and guided with holographically controlled optical-dipole traps. The result of atom relocation from a partially filled 7 ×7 lattice to a 3 ×3 target lattice strongly agrees with the theoretical analysis: using the Hungarian algorithm minimizes the collisional and trespassing paths and results in improved performance, with over 50% higher success probability than the heuristic shortest-move method.

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

Lee, Seung Min; Knight, Travis W.; Voit, Stwart L.

The solid solution of (U1-yFPy)O- 2±x, has the same fluorite structure as UO 2±x lambda, and the lattice parameter is affected by dissolved fission product and oxygen concentrations. We investigated the relation between the lattice parameter and the concentrations of neodymium and oxygen in the fluorite structure of (U 1-yNd y)O 2±x using X-ray diffraction. Moreover, the lattice parameter behavior in the (U 1-yNd y)O 2±x, solid solution shows a linear change as a function of the oxygen-to-metal ratio and solubility of neodymium. The lattice parameter depends on the radii of ions forming the fluorite structure and also can bemore » expressed by a particular rule (modified Vegard's law). Furthermore, the numerical analyses of the lattice parameters for the stoichiometric and nonstoichionietric solid solutions were conducted, and the lattice parameter model for the (U1-yNdy)O 2±x, solid solution was assessed. There is a very linear relationship between the lattice parameter and the Nd and O concentration for the stoichiometry and nonstoichiometry of the (U 1-yNd y)O 2±x solid solution was verified.« less

Green light for liver function monitoring using indocyanine green? An overview of current clinical applications.

PubMed

Vos, J J; Wietasch, J K G; Absalom, A R; Hendriks, H G D; Scheeren, T W L

2014-12-01

The dye indocyanine green is familiar to anaesthetists, and has been studied for more than half a century for cardiovascular and hepatic function monitoring. It is still, however, not yet in routine clinical use in anaesthesia and critical care, at least in Europe. This review is intended to provide a critical analysis of the available evidence concerning the indications for clinical measurement of indocyanine green elimination as a diagnostic and prognostic tool in two areas: its role in peri-operative liver function monitoring during major hepatic resection and liver transplantation; and its role in critically ill patients on the intensive care unit, where it is used for prediction of mortality, and for assessment of the severity of acute liver failure or that of intra-abdominal hypertension. Although numerous studies have demonstrated that indocyanine green elimination measurements in these patient populations can provide diagnostic or prognostic information to the clinician, 'hard' evidence - i.e. high-quality prospective randomised controlled trials - is lacking, and therefore it is not yet time to give a green light for use of indocyanine green in routine clinical practice. © 2014 The Association of Anaesthetists of Great Britain and Ireland.

Towards anti-causal Green's function for three-dimensional sub-diffraction focusing

NASA Astrophysics Data System (ADS)

Ma, Guancong; Fan, Xiying; Ma, Fuyin; de Rosny, Julien; Sheng, Ping; Fink, Mathias

2018-06-01

In causal physics, the causal Green's function describes the radiation of a point source. Its counterpart, the anti-causal Green's function, depicts a spherically converging wave. However, in free space, any converging wave must be followed by a diverging one. Their interference gives rise to the diffraction limit that constrains the smallest possible dimension of a wave's focal spot in free space, which is half the wavelength. Here, we show with three-dimensional acoustic experiments that we can realize a stand-alone anti-causal Green's function in a large portion of space up to a subwavelength distance from the focus point by introducing a near-perfect absorber for spherical waves at the focus. We build this subwavelength absorber based on membrane-type acoustic metamaterial, and experimentally demonstrate focusing of spherical waves beyond the diffraction limit.

The Prediction of Broadband Shock-Associated Noise Including Propagation Effects

NASA Technical Reports Server (NTRS)

Miller, Steven; Morris, Philip J.

2011-01-01

An acoustic analogy is developed based on the Euler equations for broadband shock- associated noise (BBSAN) that directly incorporates the vector Green's function of the linearized Euler equations and a steady Reynolds-Averaged Navier-Stokes solution (SRANS) as the mean flow. The vector Green's function allows the BBSAN propagation through the jet shear layer to be determined. The large-scale coherent turbulence is modeled by two-point second order velocity cross-correlations. Turbulent length and time scales are related to the turbulent kinetic energy and dissipation. An adjoint vector Green's function solver is implemented to determine the vector Green's function based on a locally parallel mean flow at streamwise locations of the SRANS solution. However, the developed acoustic analogy could easily be based on any adjoint vector Green's function solver, such as one that makes no assumptions about the mean flow. The newly developed acoustic analogy can be simplified to one that uses the Green's function associated with the Helmholtz equation, which is consistent with the formulation of Morris and Miller (AIAAJ 2010). A large number of predictions are generated using three different nozzles over a wide range of fully expanded Mach numbers and jet stagnation temperatures. These predictions are compared with experimental data from multiple jet noise labs. In addition, two models for the so-called 'fine-scale' mixing noise are included in the comparisons. Improved BBSAN predictions are obtained relative to other models that do not include the propagation effects, especially in the upstream direction of the jet.

First-principles calculations of lattice dynamics and thermal properties of polar solids

DOE PAGES

Wang, Yi; Shang, Shun -Li; Fang, Huazhi; ...

2016-05-13

Although the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or supercell, small displacement, frozen phonon) approach within the framework of density-function-theory-based first-principles calculations had been a challenge until recently. It arises from the fact that the vibration-induced polarization breaks the lattice periodicity, whereas periodic boundary conditions are required by typical first-principles calculations, leading to an artificial macroscopic electric field. In conclusion, the article reviews a mixed-space approach to treating the interactions between lattice vibration and polarization, its applications to accurately predicting the phonon and associated thermal properties, and itsmore » implementations in a number of existing phonon codes.« less

High-performance multiprocessor architecture for a 3-D lattice gas model

NASA Technical Reports Server (NTRS)

Lee, F.; Flynn, M.; Morf, M.

1991-01-01

The lattice gas method has recently emerged as a promising discrete particle simulation method in areas such as fluid dynamics. We present a very high-performance scalable multiprocessor architecture, called ALGE, proposed for the simulation of a realistic 3-D lattice gas model, Henon's 24-bit FCHC isometric model. Each of these VLSI processors is as powerful as a CRAY-2 for this application. ALGE is scalable in the sense that it achieves linear speedup for both fixed and increasing problem sizes with more processors. The core computation of a lattice gas model consists of many repetitions of two alternating phases: particle collision and propagation. Functional decomposition by symmetry group and virtual move are the respective keys to efficient implementation of collision and propagation.

First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2018-04-01

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory, and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreement with experimental data is obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way of studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.

Apparently noninvariant terms of nonlinear sigma models in lattice perturbation theory

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

Harada, Koji; Hattori, Nozomu; Kubo, Hirofumi

2009-03-15

Apparently noninvariant terms (ANTs) that appear in loop diagrams for nonlinear sigma models are revisited in lattice perturbation theory. The calculations have been done mostly with dimensional regularization so far. In order to establish that the existence of ANTs is independent of the regularization scheme, and of the potential ambiguities in the definition of the Jacobian of the change of integration variables from group elements to 'pion' fields, we employ lattice regularization, in which everything (including the Jacobian) is well defined. We show explicitly that lattice perturbation theory produces ANTs in the four-point functions of the pion fields at one-loopmore » and the Jacobian does not play an important role in generating ANTs.« less

OPTIMIZING POTENTIAL GREEN REPLACEMENT CHEMICALS – BALANCING FUNCTION AND RISK

EPA Science Inventory

An important focus of green chemistry is the design of new chemicals that are inherently less toxic than the ones they might replace, but still retain required functional properties. A variety of methods exist to measure or model both functional and toxicity surrogates that could...

Two-dimensional lattice-fluid model with waterlike anomalies

NASA Astrophysics Data System (ADS)

Buzano, C.; de Stefanis, E.; Pelizzola, A.; Pretti, M.

2004-06-01

We investigate a lattice-fluid model defined on a two-dimensional triangular lattice, with the aim of reproducing qualitatively some anomalous properties of water. Model molecules are of the “Mercedes Benz” type, i.e., they possess a D3 (equilateral triangle) symmetry, with three bonding arms. Bond formation depends both on orientation and local density. We work out phase diagrams, response functions, and stability limits for the liquid phase, making use of a generalized first order approximation on a triangle cluster, whose accuracy is verified, in some cases, by Monte Carlo simulations. The phase diagram displays one ordered (solid) phase which is less dense than the liquid one. At fixed pressure the liquid phase response functions show the typical anomalous behavior observed in liquid water, while, in the supercooled region, a reentrant spinodal is observed.

Lattice Wigner equation.

PubMed

Solórzano, S; Mendoza, M; Succi, S; Herrmann, H J

2018-01-01

We present a numerical scheme to solve the Wigner equation, based on a lattice discretization of momentum space. The moments of the Wigner function are recovered exactly, up to the desired order given by the number of discrete momenta retained in the discretization, which also determines the accuracy of the method. The Wigner equation is equipped with an additional collision operator, designed in such a way as to ensure numerical stability without affecting the evolution of the relevant moments of the Wigner function. The lattice Wigner scheme is validated for the case of quantum harmonic and anharmonic potentials, showing good agreement with theoretical results. It is further applied to the study of the transport properties of one- and two-dimensional open quantum systems with potential barriers. Finally, the computational viability of the scheme for the case of three-dimensional open systems is also illustrated.

Lattice Wigner equation

NASA Astrophysics Data System (ADS)

Solórzano, S.; Mendoza, M.; Succi, S.; Herrmann, H. J.

2018-01-01

We present a numerical scheme to solve the Wigner equation, based on a lattice discretization of momentum space. The moments of the Wigner function are recovered exactly, up to the desired order given by the number of discrete momenta retained in the discretization, which also determines the accuracy of the method. The Wigner equation is equipped with an additional collision operator, designed in such a way as to ensure numerical stability without affecting the evolution of the relevant moments of the Wigner function. The lattice Wigner scheme is validated for the case of quantum harmonic and anharmonic potentials, showing good agreement with theoretical results. It is further applied to the study of the transport properties of one- and two-dimensional open quantum systems with potential barriers. Finally, the computational viability of the scheme for the case of three-dimensional open systems is also illustrated.

Continuously controlled optical band gap in oxide semiconductor thin films

DOE PAGES

Herklotz, Andreas; Rus, Stefania Florina; Ward, Thomas Zac

2016-02-02

The optical band gap of the prototypical semiconducting oxide SnO 2 is shown to be continuously controlled through single axis lattice expansion of nanometric films induced by low-energy helium implantation. While traditional epitaxy-induced strain results in Poisson driven multidirectional lattice changes shown to only allow discrete increases in bandgap, we find that a downward shift in the band gap can be linearly dictated as a function of out-of-plane lattice expansion. Our experimental observations closely match density functional theory that demonstrates that uniaxial strain provides a fundamentally different effect on the band structure than traditional epitaxy-induced multiaxes strain effects. In conclusion,more » charge density calculations further support these findings and provide evidence that uniaxial strain can be used to drive orbital hybridization inaccessible with traditional strain engineering techniques.« less

Rematching AGS Booster synchrotron injection lattice for smaller transverse beam emittances

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

Liu, C.; Beebe-Wang, J.; Brown, K.

2017-01-25

The polarized proton beam is injected into the booster via the charge-exchange (H- to H+) scheme. The emittance growth due to scattering at the stripping foil is proportional to the beta functions at the foil. It was demonstrated that the current scheme of reducing the beta functions at the stripping foil preserves the emittance better; however the betatron tunes are above but very close to half integer. Due to concern of space charge and half integer in general, options of lattice designs aimed towards reducing the beta functions at the stripping foil with tunes at more favorable places are explored.

N-Ω Interaction from High-Energy Heavy Ion Collisions

NASA Astrophysics Data System (ADS)

Morita, Kenji; Ohnishi, Akira; Hatsuda, Tetsuo

We discuss possible observation of the N-Ω interaction from intensity correlation function in high energy heavy ion collisions. Recently a lattice QCD simulation by the HAL QCD collaboration predicts the existence of a N-Ω bound state in the 5S2 channel. We adopt the N-Ω interaction potential obtained by the lattice simulation and use it to calculate the N-Ω correlation function. We also study the variation of the correlation function with respect to the change of the binding energy and scattering parameters. Our result indicates that heavy ion collisions at RHIC and LHC may provide information on the possible existence of the N-Ω dibaryon.

Diagrammatic expansion for positive spectral functions beyond GW: Application to vertex corrections in the electron gas

NASA Astrophysics Data System (ADS)

Stefanucci, G.; Pavlyukh, Y.; Uimonen, A.-M.; van Leeuwen, R.

2014-09-01

We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a straightforward inclusion of vertex diagrams beyond the GW approximation. Our approach consists of a two-step procedure: We first express the approximate many-body self-energy as a product of half-diagrams and then identify the minimal number of half-diagrams to add in order to form a perfect square. The resulting self-energy is an unconventional sum of self-energy diagrams in which the internal lines of half a diagram are time-ordered Green's functions, whereas those of the other half are anti-time-ordered Green's functions, and the lines joining the two halves are either lesser or greater Green's functions. The theory is developed using noninteracting Green's functions and subsequently extended to self-consistent Green's functions. Issues related to the conserving properties of diagrammatic approximations with positive spectral functions are also addressed. As a major application of the formalism we derive the minimal set of additional diagrams to make positive the spectral function of the GW approximation with lowest-order vertex corrections and screened interactions. The method is then applied to vertex corrections in the three-dimensional homogeneous electron gas by using a combination of analytical frequency integrations and numerical Monte Carlo momentum integrations to evaluate the diagrams.

Modeling of Turbulence Generated Noise in Jets

NASA Technical Reports Server (NTRS)

Khavaran, Abbas; Bridges, James

2004-01-01

A numerically calculated Green's function is used to predict jet noise spectrum and its far-field directivity. A linearized form of Lilley's equation governs the non-causal Green s function of interest, with the non-linear terms on the right hand side identified as the source. In this paper, contributions from the so-called self- and shear-noise source terms will be discussed. A Reynolds-averaged Navier-Stokes solution yields the required mean flow as well as time- and length scales of a noise-generating turbulent eddy. A non-compact source, with exponential temporal and spatial functions, is used to describe the turbulence velocity correlation tensors. It is shown that while an exact non-causal Green's function accurately predicts the observed shift in the location of the spectrum peak with angle as well as the angularity of sound at moderate Mach numbers, at high subsonic and supersonic acoustic Mach numbers the polar directivity of radiated sound is not entirely captured by this Green's function. Results presented for Mach 0.5 and 0.9 isothermal jets, as well as a Mach 0.8 hot jet conclude that near the peak radiation angle a different source/Green's function convolution integral may be required in order to capture the peak observed directivity of jet noise.

Self-Assembly of Coherently Dynamic, Auxetic Two-Dimensional Protein Crystals

PubMed Central

Suzuki, Yuta; Cardone, Giovanni; Restrepo, David; Zavattieri, Pablo D.; Baker, Timothy S.; Tezcan, F. Akif

2016-01-01

Two-dimensional (2D) crystalline materials possess unique structural, mechanical, and electronic properties1,2, which have rendered them highly attractive in many applications3-5. Although there have been advances in preparing 2D materials that consist of one or few atomic/molecular layers6,7, bottom-up assembly of 2D crystalline materials remains a considerable challenge and an active area of development8-10. Even more challenging is the design of dynamic 2D lattices that can undergo large-scale motions without loss of crystallinity. Dynamicity in porous 3D crystalline solids has been exploited for stimuli-responsive functions and adaptive behavior11-13. As in the case of such 3D materials, integrating flexibility/adaptiveness into crystalline 2D lattices would greatly broaden the functional scope of 2D materials. Here we report the self-assembly of unsupported, 2D protein lattices with precise spatial arrangements and patterns through a readily accessible design strategy. Three single- or double-point mutants of the C4 symmetric protein RhuA were designed to assemble via different modes of intermolecular interactions (single disulfide, double disulfide and metal coordination) into crystalline 2D arrays. Owing to the flexibility of the single disulfide interactions, the lattices of one of the variants (C98RhuA) are essentially defect-free and undergo substantial but fully correlated changes in molecular arrangement, giving coherently dynamic 2D molecular lattices. Notably, C98RhuA lattices possess a Poisson's ratio of −1, the lowest thermodynamically possible value for an isotropic material. PMID:27135928

Nucleon transverse momentum-dependent parton distributions in lattice QCD: Renormalization patterns and discretization effects

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

Yoon, Boram; Engelhardt, Michael; Gupta, Rajan

Lattice QCD calculations of transverse momentum-dependent parton distribution functions (TMDs) in nucleons are presented in this paper, based on the evaluation of nucleon matrix elements of quark bilocal operators with a staple-shaped gauge connection. Both time-reversal odd effects, namely, the generalized Sivers and Boer-Mulders transverse momentum shifts, as well as time-reversal even effects, namely, the generalized transversity and one of the generalized worm-gear shifts, are studied. Results are obtained on two different n f = 2 + 1 flavor ensembles with approximately matching pion masses but very different discretization schemes: domain-wall fermions (DWF) with lattice spacing a = 0.084 fmmore » and pion mass 297 MeV, and Wilson-clover fermions with a = 0.114 fm and pion mass 317 MeV. Comparison of the results on the two ensembles yields insight into the length scales at which lattice discretization errors are small, and into the extent to which the renormalization pattern obeyed by the continuum QCD TMD operator continues to apply in the lattice formulation. For the studied TMD observables, the results are found to be consistent between the two ensembles at sufficiently large separation of the quark fields within the operator, whereas deviations are observed in the local limit and in the case of a straight link gauge connection, which is relevant to the studies of parton distribution functions. Finally and furthermore, the lattice estimates of the generalized Sivers shift obtained here are confronted with, and are seen to tend towards, a phenomenological estimate extracted from experimental data.« less

Nucleon transverse momentum-dependent parton distributions in lattice QCD: Renormalization patterns and discretization effects

DOE PAGES

Yoon, Boram; Engelhardt, Michael; Gupta, Rajan; ...

2017-11-21

Lattice QCD calculations of transverse momentum-dependent parton distribution functions (TMDs) in nucleons are presented in this paper, based on the evaluation of nucleon matrix elements of quark bilocal operators with a staple-shaped gauge connection. Both time-reversal odd effects, namely, the generalized Sivers and Boer-Mulders transverse momentum shifts, as well as time-reversal even effects, namely, the generalized transversity and one of the generalized worm-gear shifts, are studied. Results are obtained on two different n f = 2 + 1 flavor ensembles with approximately matching pion masses but very different discretization schemes: domain-wall fermions (DWF) with lattice spacing a = 0.084 fmmore » and pion mass 297 MeV, and Wilson-clover fermions with a = 0.114 fm and pion mass 317 MeV. Comparison of the results on the two ensembles yields insight into the length scales at which lattice discretization errors are small, and into the extent to which the renormalization pattern obeyed by the continuum QCD TMD operator continues to apply in the lattice formulation. For the studied TMD observables, the results are found to be consistent between the two ensembles at sufficiently large separation of the quark fields within the operator, whereas deviations are observed in the local limit and in the case of a straight link gauge connection, which is relevant to the studies of parton distribution functions. Finally and furthermore, the lattice estimates of the generalized Sivers shift obtained here are confronted with, and are seen to tend towards, a phenomenological estimate extracted from experimental data.« less

Quadratic forms involving Green's and Robin functions

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

Dubinin, Vladimir N

2009-10-31

General inequalities for quadratic forms with coefficients depending on the values of Green's and Robin functions are obtained. These inequalities cover also the reduced moduli of strips and half-strips. Some applications of the results obtained to extremal partitioning problems and related questions of geometric function theory are discussed. Bibliography: 29 titles.

Is there lattice contraction in multicomponent metal oxides? Case study for GdVO4:Eu3+ nanoparticles.

PubMed

Yang, Liusai; Li, Liping; Zhao, Minglei; Fu, Chaochao; Li, Guangshe

2013-08-02

Metal oxide nanomaterials have been found to have great potential for diverse applications due to their unique relationships between structure and properties. Lattice expansion as particle size reduces was previously considered to be general for metal oxide nanomaterials. It is now a great challenge to see if lattice contraction could be induced by the size effect for metal oxide nanomaterials. ABO4 metal oxides (e.g., CaWO4, GdVO4, and CdWO4) are some of the most important functional materials with many applications, while such oxides at the nanoscale are never reported to show a lattice contraction. This work presents a first report on the variation from lattice expansion to lattice contraction by tuning the microstructures of GdVO4:Eu(3+) nanocrystals. A hydrothermal method was adopted to synthesize GdVO4:Eu(3+) nanocrystals, and then these nanoparticles were calcined at 600 ° C in air. It is found that particle size reduction led to a lattice contraction for the calcined samples, which is in contrast to the lattice expansion observed for the hydrothermally synthesized counterparts or many other metal oxide nanomaterials. In addition, the lattice symmetry of the calcined samples remained almost a constant. The results indicate that the negative surface stress was eliminated by calcination treatment, leading to a homogeneous compression process in the lattice structure of the calcined GdVO4:Eu(3+) nanocrystals. Furthermore, Eu(3+) was taken as a structural probe and a luminescence center to study the local environments pertinent to these structural changes and to optimize the photoluminescence performance.

Green's function of radial inhomogeneous spheres excited by internal sources.

PubMed

Zouros, Grigorios P; Kokkorakis, Gerassimos C

2011-01-01

Green's function in the interior of penetrable bodies with inhomogeneous compressibility by sources placed inside them is evaluated through a Schwinger-Lippmann volume integral equation. In the case of a radial inhomogeneous sphere, the radial part of the unknown Green's function can be expanded in a double Dini's series, which allows analytical evaluation of the involved cumbersome integrals. The simple case treated here can be extended to more difficult situations involving inhomogeneous density as well as to the corresponding electromagnetic or elastic problem. Finally, numerical results are given for various inhomogeneous compressibility distributions.

Digging the New York City Skyline: Soil Fungal Communities in Green Roofs and City Parks

PubMed Central

McGuire, Krista L.; Payne, Sara G.; Palmer, Matthew I.; Gillikin, Caitlyn M.; Keefe, Dominique; Kim, Su Jin; Gedallovich, Seren M.; Discenza, Julia; Rangamannar, Ramya; Koshner, Jennifer A.; Massmann, Audrey L.; Orazi, Giulia; Essene, Adam; Leff, Jonathan W.; Fierer, Noah

2013-01-01

In urban environments, green roofs provide a number of benefits, including decreased urban heat island effects and reduced energy costs for buildings. However, little research has been done on the non-plant biota associated with green roofs, which likely affect their functionality. For the current study, we evaluated whether or not green roofs planted with two native plant communities in New York City functioned as habitats for soil fungal communities, and compared fungal communities in green roof growing media to soil microbial composition in five city parks, including Central Park and the High Line. Ten replicate roofs were sampled one year after planting; three of these roofs were more intensively sampled and compared to nearby city parks. Using Illumina sequencing of the fungal ITS region we found that green roofs supported a diverse fungal community, with numerous taxa belonging to fungal groups capable of surviving in disturbed and polluted habitats. Across roofs, there was significant biogeographical clustering of fungal communities, indicating that community assembly of roof microbes across the greater New York City area is locally variable. Green roof fungal communities were compositionally distinct from city parks and only 54% of the green roof taxa were also found in the park soils. Phospholipid fatty acid analysis revealed that park soils had greater microbial biomass and higher bacterial to fungal ratios than green roof substrates. City park soils were also more enriched with heavy metals, had lower pH, and lower quantities of total bases (Ca, K, and Mg) compared to green roof substrates. While fungal communities were compositionally distinct across green roofs, they did not differentiate by plant community. Together, these results suggest that fungi living in the growing medium of green roofs may be an underestimated component of these biotic systems functioning to support some of the valued ecological services of green roofs. PMID:23469260

Digging the New York City Skyline: soil fungal communities in green roofs and city parks.

PubMed

McGuire, Krista L; Payne, Sara G; Palmer, Matthew I; Gillikin, Caitlyn M; Keefe, Dominique; Kim, Su Jin; Gedallovich, Seren M; Discenza, Julia; Rangamannar, Ramya; Koshner, Jennifer A; Massmann, Audrey L; Orazi, Giulia; Essene, Adam; Leff, Jonathan W; Fierer, Noah

2013-01-01

In urban environments, green roofs provide a number of benefits, including decreased urban heat island effects and reduced energy costs for buildings. However, little research has been done on the non-plant biota associated with green roofs, which likely affect their functionality. For the current study, we evaluated whether or not green roofs planted with two native plant communities in New York City functioned as habitats for soil fungal communities, and compared fungal communities in green roof growing media to soil microbial composition in five city parks, including Central Park and the High Line. Ten replicate roofs were sampled one year after planting; three of these roofs were more intensively sampled and compared to nearby city parks. Using Illumina sequencing of the fungal ITS region we found that green roofs supported a diverse fungal community, with numerous taxa belonging to fungal groups capable of surviving in disturbed and polluted habitats. Across roofs, there was significant biogeographical clustering of fungal communities, indicating that community assembly of roof microbes across the greater New York City area is locally variable. Green roof fungal communities were compositionally distinct from city parks and only 54% of the green roof taxa were also found in the park soils. Phospholipid fatty acid analysis revealed that park soils had greater microbial biomass and higher bacterial to fungal ratios than green roof substrates. City park soils were also more enriched with heavy metals, had lower pH, and lower quantities of total bases (Ca, K, and Mg) compared to green roof substrates. While fungal communities were compositionally distinct across green roofs, they did not differentiate by plant community. Together, these results suggest that fungi living in the growing medium of green roofs may be an underestimated component of these biotic systems functioning to support some of the valued ecological services of green roofs.

Low-cost spray-processed Ag{sub 1−x}Cu{sub x}InS{sub 2} nano-films: Structural and functional investigation within the Lattice Compatibility Theory framework

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

Gherouel, D.; Yumak, A.; Znaidi, M.

Highlights: • Cu{sub x}Ag{sub 1−x}InS{sub 2} with a minimal lattice mismatch between absorbers and buffers. • The lattice compatibility for understanding silver–copper kinetics. • Controlled and enhanced spray pyrolisis method as a low-cost synthesis protocol. - Abstract: This work deals with some structural and optical investigations about Cu{sub x}Ag{sub 1−x}InS{sub 2} alloys sprayed films and the beneficial effect of copper incorporation in AgInS{sub 2} ternary matrices. The main purpose of this work is to obtain the band gap energy E{sub g} as well as different lattice parameters. The studied properties led to reaching minimum of lattice mismatch between absorber andmore » buffer layers within solar cell devices. As a principal and original finding, the lattice compatibility between both silver and copper indium disulfide structures has been proposed as a guide for understanding kinetics of these materials crystallization.« less

Thermal form-factor approach to dynamical correlation functions of integrable lattice models

NASA Astrophysics Data System (ADS)

Göhmann, Frank; Karbach, Michael; Klümper, Andreas; Kozlowski, Karol K.; Suzuki, Junji

2017-11-01

We propose a method for calculating dynamical correlation functions at finite temperature in integrable lattice models of Yang-Baxter type. The method is based on an expansion of the correlation functions as a series over matrix elements of a time-dependent quantum transfer matrix rather than the Hamiltonian. In the infinite Trotter-number limit the matrix elements become time independent and turn into the thermal form factors studied previously in the context of static correlation functions. We make this explicit with the example of the XXZ model. We show how the form factors can be summed utilizing certain auxiliary functions solving finite sets of nonlinear integral equations. The case of the XX model is worked out in more detail leading to a novel form-factor series representation of the dynamical transverse two-point function.

Nonlinear electron-phonon coupling in doped manganites

DOE PAGES

Esposito, Vincent; Fechner, M.; Mankowsky, R.; ...

2017-06-15

Here, we employ time-resolved resonant x-ray diffraction to study the melting of charge order and the associated insulator-to-metal transition in the doped manganite Pr 0.5Ca 0.5MnO 3 after resonant excitation of a high-frequency infrared-active lattice mode. We find that the charge order reduces promptly and highly nonlinearly as function of excitation fluence. Density-functional theory calculations suggest that direct anharmonic coupling between the excited lattice mode and the electronic structure drives these dynamics, highlighting a new avenue of nonlinear phonon control.

Nonlinear Electron-Phonon Coupling in Doped Manganites.

PubMed

Esposito, V; Fechner, M; Mankowsky, R; Lemke, H; Chollet, M; Glownia, J M; Nakamura, M; Kawasaki, M; Tokura, Y; Staub, U; Beaud, P; Först, M

2017-06-16

We employ time-resolved resonant x-ray diffraction to study the melting of charge order and the associated insulator-to-metal transition in the doped manganite Pr_{0.5}Ca_{0.5}MnO_{3} after resonant excitation of a high-frequency infrared-active lattice mode. We find that the charge order reduces promptly and highly nonlinearly as function of excitation fluence. Density-functional theory calculations suggest that direct anharmonic coupling between the excited lattice mode and the electronic structure drives these dynamics, highlighting a new avenue of nonlinear phonon control.

Complex heavy-quark potential at finite temperature from lattice QCD.

PubMed

Rothkopf, Alexander; Hatsuda, Tetsuo; Sasaki, Shoichi

2012-04-20

We calculate for the first time the complex potential between a heavy quark and antiquark at finite temperature across the deconfinement transition in lattice QCD. The real and imaginary part of the potential at each separation distance r is obtained from the spectral function of the thermal Wilson loop. We confirm the existence of an imaginary part above the critical temperature T(C), which grows as a function of r and underscores the importance of collisions with the gluonic environment for the melting of heavy quarkonia in the quark-gluon plasma.

Summability of Connected Correlation Functions of Coupled Lattice Fields

NASA Astrophysics Data System (ADS)

Lukkarinen, Jani; Marcozzi, Matteo; Nota, Alessia

2018-04-01

We consider two nonindependent random fields ψ and φ defined on a countable set Z. For instance, Z=Z^d or Z=Z^d× I, where I denotes a finite set of possible "internal degrees of freedom" such as spin. We prove that, if the cumulants of ψ and φ enjoy a certain decay property, then all joint cumulants between ψ and φ are ℓ _2-summable in the precise sense described in the text. The decay assumption for the cumulants of ψ and φ is a restricted ℓ _1 summability condition called ℓ _1-clustering property. One immediate application of the results is given by a stochastic process ψ _t(x) whose state is ℓ _1-clustering at any time t: then the above estimates can be applied with ψ =ψ _t and φ =ψ _0 and we obtain uniform in t estimates for the summability of time-correlations of the field. The above clustering assumption is obviously satisfied by any ℓ _1-clustering stationary state of the process, and our original motivation for the control of the summability of time-correlations comes from a quest for a rigorous control of the Green-Kubo correlation function in such a system. A key role in the proof is played by the properties of non-Gaussian Wick polynomials and their connection to cumulants

Geometric description of a discrete power function associated with the sixth Painlevé equation.

PubMed

Joshi, Nalini; Kajiwara, Kenji; Masuda, Tetsu; Nakazono, Nobutaka; Shi, Yang

2017-11-01

In this paper, we consider the discrete power function associated with the sixth Painlevé equation. This function is a special solution of the so-called cross-ratio equation with a similarity constraint. We show in this paper that this system is embedded in a cubic lattice with [Formula: see text] symmetry. By constructing the action of [Formula: see text] as a subgroup of [Formula: see text], i.e. the symmetry group of P VI , we show how to relate [Formula: see text] to the symmetry group of the lattice. Moreover, by using translations in [Formula: see text], we explain the odd-even structure appearing in previously known explicit formulae in terms of the τ function.

An analysis of phonon emission as controlled by the combined interaction with the acoustic and piezoelectric phonons in a degenerate III-V compound semiconductor using an approximated Fermi-Dirac distribution at low lattice temperatures

NASA Astrophysics Data System (ADS)

Basu, A.; Das, B.; Middya, T. R.; Bhattacharya, D. P.

2018-03-01

Compound semiconductors being piezoelectric in nature, the intrinsic thermal vibration of the lattice atoms at any temperature gives rise to an additional potential field that perturbs the periodic potential field of the atoms. This is over and above the intrinsic deformation acoustic potential field which is always produced in every material. The scattering of the electrons through the piezoelectric perturbing potential is important in all compound semiconductors, particularly at the low lattice temperatures. Thus, the electrical transport in such materials is principally controlled by the combined interaction of the electrons with the deformation potential acoustic and piezoelectric phonons at low lattice temperatures. The study here, deals with the problem of phonon growth characteristics, considering the combined scattering of the non-equilibrium electrons in compound semiconductors, at low lattice temperatures. Beside degeneracy, other low temperature features, like the inelasticity of the electron-phonon collisions, and the full form of the phonon distribution have been duly considered. The distribution function of the degenerate ensemble of carriers, as given by the heated Fermi-Dirac function, has been approximated by a simplified, well-tested model. The model which has been proposed earlier, makes it much easier to carry out analytically the integrations without usual oversimplified approximations.

Colossal magnetoresistance in amino-functionalized graphene quantum dots at room temperature: manifestation of weak anti-localization and doorway to spintronics

NASA Astrophysics Data System (ADS)

Roy, Rajarshi; Thapa, Ranjit; Kumar, Gundam Sandeep; Mazumder, Nilesh; Sen, Dipayan; Sinthika, S.; Das, Nirmalya S.; Chattopadhyay, Kalyan K.

2016-04-01

In this work, we have demonstrated the signatures of localized surface distortions and disorders in functionalized graphene quantum dots (fGQD) and consequences in magneto-transport under weak field regime (~1 Tesla) at room temperature. Observed positive colossal magnetoresistance (MR) and its suppression is primarily explained by weak anti-localization phenomenon where competitive valley (inter and intra) dependent scattering takes place at room temperature under low magnetic field; analogous to low mobility disordered graphene samples. Furthermore, using ab-initio analysis we show that sub-lattice sensitive spin-polarized ground state exists in the GQD as a result of pz orbital asymmetry in GQD carbon atoms with amino functional groups. This spin polarized ground state is believed to help the weak anti-localization dependent magneto transport by generating more disorder and strain in a GQD lattice under applied magnetic field and lays the premise for future graphene quantum dot based spintronic applications.In this work, we have demonstrated the signatures of localized surface distortions and disorders in functionalized graphene quantum dots (fGQD) and consequences in magneto-transport under weak field regime (~1 Tesla) at room temperature. Observed positive colossal magnetoresistance (MR) and its suppression is primarily explained by weak anti-localization phenomenon where competitive valley (inter and intra) dependent scattering takes place at room temperature under low magnetic field; analogous to low mobility disordered graphene samples. Furthermore, using ab-initio analysis we show that sub-lattice sensitive spin-polarized ground state exists in the GQD as a result of pz orbital asymmetry in GQD carbon atoms with amino functional groups. This spin polarized ground state is believed to help the weak anti-localization dependent magneto transport by generating more disorder and strain in a GQD lattice under applied magnetic field and lays the premise for future graphene quantum dot based spintronic applications. Electronic supplementary information (ESI) available: UV-Vis spectrum of synthesized fGQDs, reconstructed false color surface topographic images from a high-resolution fGQD TEM lattice; Raman spectra with corresponding Breit-Wigner-Fano (BWF) line fitting of `G band' before and after the application of sTMF, spin density distribution (SDD) with different shapes of a functionalized graphene quantum dot, SDD of the main simulated fGQD model obtained using different exchange correlation functional (PW91, RBPE and LDA). Models of (a) two NH2 molecules adsorbed on a graphene sheet (periodic structure), (b) representing corresponding SPDOS are also provided. Charge density distribution (CDD) with two-dimensional side view contour plots of adsorbed -NH2 and O&z.dbd;C-NH2 on GQD lattice and SPDOS of a main fGQD model with 0.2% strain. See DOI: 10.1039/c5nr09292b

Green's functions for analysis of dynamic response of wheel/rail to vertical excitation

NASA Astrophysics Data System (ADS)

Mazilu, Traian

2007-09-01

An analytical model to simulate wheel/rail interaction using the Green's functions method is proposed in this paper. The model consists of a moving wheel on a discretely supported rail. Particularly for this model of rail, the bending and the longitudinal displacement are coupled due to the rail pad and a complex model of the rail pad is adopted. An efficient method for solving a time-domain analysis for wheel/rail interaction is presented. The method is based on the properties of the rail's Green functions and starting to these functions, a track's Green matrix is assembled for the numerical simulations of wheel/rail response due to three kinds of vertical excitations: the steady-state interaction, the rail corrugation and the wheel flat. The study points to influence of the worn rail—rigid contact—on variation in the wheel/rail contact force. The concept of pinned-pinned inhibitive rail pad is also presented.

The impact of the catechol-O-methyltransferase genotype on vascular function and blood pressure after acute green tea ingestion.

PubMed

Miller, Rosalind J; Jackson, Kim G; Dadd, Tony; Mayes, Andrew E; Brown, A Louise; Lovegrove, Julie A; Minihane, Anne M

2012-06-01

Evidence for the benefits of green tea catechins on vascular function is inconsistent, with genotype potentially contributing to the heterogeneity in response. Here, the impact of the catechol-O-methyltransferase (COMT) genotype on vascular function and blood pressure (BP) after green tea extract ingestion are reported. Fifty subjects (n = 25 of the proposed low-activity [AA] and of the high-activity [GG] COMT rs4680 genotype), completed a randomized, double-blind, crossover study. Peripheral arterial tonometry, digital volume pulse (DVP), and BP were assessed at baseline and 90 min after 1.06 g of green tea extract or placebo. A 5.5 h and subsequent 18.5 h urine collection was performed to assess green tea catechin excretion. A genotype × treatment interaction was observed for DVP reflection index (p = 0.014), with green tea extract in the AA COMT group attenuating the increase observed with placebo. A tendency for a greater increase in diastolic BP was evident at 90 min after the green tea extract compared to placebo (p = 0.07). A genotypic effect was observed for urinary methylated epigallocatechin during the first 5.5 h, with the GG COMT group demonstrating a greater concentration (p = 0.049). Differences in small vessel tone according to COMT genotype were evident after acute green tea extract. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Three-dimensional function photonic crystals

NASA Astrophysics Data System (ADS)

Zhang, Hai-Feng

2017-11-01

In this paper, the properties of the photonic band gaps (PBGs) of three-dimensional (3D) function photonic crystals (PCs) are theoretically investigated by a modified plane wave expansion (PWE) method, whose equations for computations are deduced. The configuration of 3D function PCs is the dielectric spheres inserted in the air background with simple-cubic (SC) lattices whose dielectric constants are the functions of space coordinates, which can be realized by the electro-optical or optical Kerr effect in the practice. The influences of the parameter for 3D function PCs on the PBGs also are discussed. The calculated results show that the bandwidths and number of PBGs can be tuned with different distributions of function dielectrics. Compared with the conventional 3D dielectric PCs with SC lattices, the larger and more PBGs can be obtained in the 3D function PCs. Those results provide a new way to design the novel practical devices.

2D lattice model of a lipid bilayer: Microscopic derivation and thermodynamic exploration

NASA Astrophysics Data System (ADS)

Hakobyan, Davit; Heuer, Andreas

2017-02-01

Based on all-atom Molecular Dynamics (MD) simulations of a lipid bilayer we present a systematic mapping on a 2D lattice model. Keeping the lipid type and the chain order parameter as key variables we derive a free energy functional, containing the enthalpic interaction of adjacent lipids as well as the tail entropy. The functional form of both functions is explicitly determined for saturated and polyunsaturated lipids. By studying the lattice model via Monte Carlo simulations it is possible to reproduce the temperature dependence of the distribution of order parameters of the pure lipids, including the prediction of the gel transition. Furthermore, application to a mixture of saturated and polyunsaturated lipids yields the correct phase separation behavior at lower temperatures with a simulation time reduced by approximately 7 orders of magnitude as compared to the corresponding MD simulations. Even the time-dependence of the de-mixing is reproduced on a semi-quantitative level. Due to the generality of the approach we envisage a large number of further applications, ranging from modeling larger sets of lipids, sterols, and solvent proteins to predicting nucleation barriers for the melting of lipids. Particularly, from the properties of the 2D lattice model one can directly read off the enthalpy and entropy change of the 1,2-dipalmitoyl-sn-glycero-3-phosphocholine gel-to-liquid transition in excellent agreement with experimental and MD results.

Analytical methods for describing charged particle dynamics in general focusing lattices using generalized Courant-Snyder theory

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

Qin, Hong; Davidson, Ronald C.; Burby, Joshua W.

2014-04-08

The dynamics of charged particles in general linear focusing lattices with quadrupole, skew-quadrupole, dipole, and solenoidal components, as well as torsion of the fiducial orbit and variation of beam energy is parametrized using a generalized Courant-Snyder (CS) theory, which extends the original CS theory for one degree of freedom to higher dimensions. The envelope function is generalized into an envelope matrix, and the phase advance is generalized into a 4D symplectic rotation, or a Uð2Þ element. The 1D envelope equation, also known as the Ermakov-Milne-Pinney equation in quantum mechanics, is generalized to an envelope matrix equation in higher dimensions. Othermore » components of the original CS theory, such as the transfer matrix, Twiss functions, and CS invariant (also known as the Lewis invariant) all have their counterparts, with remarkably similar expressions, in the generalized theory. The gauge group structure of the generalized theory is analyzed. By fixing the gauge freedom with a desired symmetry, the generalized CS parametrization assumes the form of the modified Iwasawa decomposition, whose importance in phase space optics and phase space quantum mechanics has been recently realized. This gauge fixing also symmetrizes the generalized envelope equation and expresses the theory using only the generalized Twiss function β. The generalized phase advance completely determines the spectral and structural stability properties of a general focusing lattice. For structural stability, the generalized CS theory enables application of the Krein-Moser theory to greatly simplify the stability analysis. The generalized CS theory provides an effective tool to study coupled dynamics and to discover more optimized lattice designs in the larger parameter space of general focusing lattices.« less

Chaotic Ising-like dynamics in traffic signals

PubMed Central

Suzuki, Hideyuki; Imura, Jun-ichi; Aihara, Kazuyuki

2013-01-01

The green and red lights of a traffic signal can be viewed as the up and down states of an Ising spin. Moreover, traffic signals in a city interact with each other, if they are controlled in a decentralised way. In this paper, a simple model of such interacting signals on a finite-size two-dimensional lattice is shown to have Ising-like dynamics that undergoes a ferromagnetic phase transition. Probabilistic behaviour of the model is realised by chaotic billiard dynamics that arises from coupled non-chaotic elements. This purely deterministic model is expected to serve as a starting point for considering statistical mechanics of traffic signals. PMID:23350034

Plant species and functional group combinations affect green roof ecosystem functions.

PubMed

Lundholm, Jeremy; Macivor, J Scott; Macdougall, Zachary; Ranalli, Melissa

2010-03-12

Green roofs perform ecosystem services such as summer roof temperature reduction and stormwater capture that directly contribute to lower building energy use and potential economic savings. These services are in turn related to ecosystem functions performed by the vegetation layer such as radiation reflection and transpiration, but little work has examined the role of plant species composition and diversity in improving these functions. We used a replicated modular extensive (shallow growing- medium) green roof system planted with monocultures or mixtures containing one, three or five life-forms, to quantify two ecosystem services: summer roof cooling and water capture. We also measured the related ecosystem properties/processes of albedo, evapotranspiration, and the mean and temporal variability of aboveground biomass over four months. Mixtures containing three or five life-form groups, simultaneously optimized several green roof ecosystem functions, outperforming monocultures and single life-form groups, but there was much variation in performance depending on which life-forms were present in the three life-form mixtures. Some mixtures outperformed the best monocultures for water capture, evapotranspiration, and an index combining both water capture and temperature reductions. Combinations of tall forbs, grasses and succulents simultaneously optimized a range of ecosystem performance measures, thus the main benefit of including all three groups was not to maximize any single process but to perform a variety of functions well. Ecosystem services from green roofs can be improved by planting certain life-form groups in combination, directly contributing to climate change mitigation and adaptation strategies. The strong performance by certain mixtures of life-forms, especially tall forbs, grasses and succulents, warrants further investigation into niche complementarity or facilitation as mechanisms governing biodiversity-ecosystem functioning relationships in green roof ecosystems.

Plant Species and Functional Group Combinations Affect Green Roof Ecosystem Functions

PubMed Central

Lundholm, Jeremy; MacIvor, J. Scott; MacDougall, Zachary; Ranalli, Melissa

2010-01-01

Background Green roofs perform ecosystem services such as summer roof temperature reduction and stormwater capture that directly contribute to lower building energy use and potential economic savings. These services are in turn related to ecosystem functions performed by the vegetation layer such as radiation reflection and transpiration, but little work has examined the role of plant species composition and diversity in improving these functions. Methodology/Principal Findings We used a replicated modular extensive (shallow growing- medium) green roof system planted with monocultures or mixtures containing one, three or five life-forms, to quantify two ecosystem services: summer roof cooling and water capture. We also measured the related ecosystem properties/processes of albedo, evapotranspiration, and the mean and temporal variability of aboveground biomass over four months. Mixtures containing three or five life-form groups, simultaneously optimized several green roof ecosystem functions, outperforming monocultures and single life-form groups, but there was much variation in performance depending on which life-forms were present in the three life-form mixtures. Some mixtures outperformed the best monocultures for water capture, evapotranspiration, and an index combining both water capture and temperature reductions. Combinations of tall forbs, grasses and succulents simultaneously optimized a range of ecosystem performance measures, thus the main benefit of including all three groups was not to maximize any single process but to perform a variety of functions well. Conclusions/Significance Ecosystem services from green roofs can be improved by planting certain life-form groups in combination, directly contributing to climate change mitigation and adaptation strategies. The strong performance by certain mixtures of life-forms, especially tall forbs, grasses and succulents, warrants further investigation into niche complementarity or facilitation as mechanisms governing biodiversity-ecosystem functioning relationships in green roof ecosystems. PMID:20300196

Raman-laser spectroscopy of Wannier-Stark states

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

Tackmann, G.; Pelle, B.; Hilico, A.

2011-12-15

Raman lasers are used as a spectroscopic probe of the state of atoms confined in a shallow one-dimensional (1D) vertical lattice. For sufficiently long laser pulses, resolved transitions in the bottom band of the lattice between Wannier Stark states corresponding to neighboring wells are observed. Couplings between such states are measured as a function of the lattice laser intensity and compared to theoretical predictions, from which the lattice depth can be extracted. Limits to the linewidth of these transitions are investigated. Transitions to higher bands can also be induced, as well as between transverse states for tilted Raman beams. Allmore » these features allow for a precise characterization of the trapping potential and for an efficient control of the atomic external degrees of freedom.« less

Lattice QCD calculations of nucleon transverse momentum-dependent parton distributions using clover and domain wall fermions

DOE PAGES

Yoon, Boram; Bhattacharya, Tanmoy; Gupta, Rajan; ...

2015-01-01

Here, we present a lattice QCD calculation of transverse momentum dependent parton distribution functions (TMDs) of protons using staple-shaped Wilson lines. For time-reversal odd observables, we calculate the generalized Sivers and Boer-Mulders transverse momentum shifts in SIDIS and DY cases, and for T-even observables we calculate the transversity related to the tensor charge and the generalized worm-gear shift. The calculation is done on two different n f = 2+1 ensembles: domain-wall fermion (DWF) with lattice spacing 0:084fm and pion mass of 297 MeV, and clover fermion with lattice spacing 0:114 fm and pion mass of 317 MeV. The results frommore » those two different discretizations are consistent with each other.« less

The Lattice and Thermal Radiation Conductivity of Thermal Barrier Coatings

NASA Technical Reports Server (NTRS)

Zhu, Dongming; Spuckler, Charles M.

2008-01-01

The lattice and radiation conductivity of thermal barrier coatings was evaluated using a laser heat flux approach. A diffusion model has been established to correlate the apparent thermal conductivity of the coating to the lattice and radiation conductivity. The radiation conductivity component can be expressed as a function of temperature and the scattering and absorption properties of the coating material. High temperature scattering and absorption of the coating systems can also be derived based on the testing results using the modeling approach. The model prediction is found to have good agreement with experimental observations.

Vacancy effects on the electronic and structural properties pentacene

NASA Astrophysics Data System (ADS)

Laraib, Iflah; Janotti, Anderson

Defects in organic crystals are likely to affect charge transport in organic electronic devices. Vacancies can create lattice distortions and modify electronic states associated with the molecules in its surrounding. Spectroscopy experiments indicate that molecular vacancies trap charge carriers. Experimental characterization of individual defects is challenging and unambiguous. Here we use density functional calculations including van der Waals interactions in a supercell approach to study the single vacancy in pentacene, a prototype organic semiconductor. We determine formation energies, local lattice relaxations, and discuss how vacancies locally distort the lattice and affect the electronic properties of the host organic semiconductor.

Towards a physical interpretation of the entropic lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Malaspinas, Orestis; Deville, Michel; Chopard, Bastien

2008-12-01

The entropic lattice Boltzmann method (ELBM) is one among several different versions of the lattice Boltzmann method for the simulation of hydrodynamics. The collision term of the ELBM is characterized by a nonincreasing H function, guaranteed by a variable relaxation time. We propose here an analysis of the ELBM using the Chapman-Enskog expansion. We show that it can be interpreted as some kind of subgrid model, where viscosity correction scales like the strain rate tensor. We confirm our analytical results by the numerical computations of the relaxation time modifications on the two-dimensional dipole-wall interaction benchmark.

The Green's functions for peridynamic non-local diffusion.

PubMed

Wang, L J; Xu, J F; Wang, J X

2016-09-01

In this work, we develop the Green's function method for the solution of the peridynamic non-local diffusion model in which the spatial gradient of the generalized potential in the classical theory is replaced by an integral of a generalized response function in a horizon. We first show that the general solutions of the peridynamic non-local diffusion model can be expressed as functionals of the corresponding Green's functions for point sources, along with volume constraints for non-local diffusion. Then, we obtain the Green's functions by the Fourier transform method for unsteady and steady diffusions in infinite domains. We also demonstrate that the peridynamic non-local solutions converge to the classical differential solutions when the non-local length approaches zero. Finally, the peridynamic analytical solutions are applied to an infinite plate heated by a Gauss source, and the predicted variations of temperature are compared with the classical local solutions. The peridynamic non-local diffusion model predicts a lower rate of variation of the field quantities than that of the classical theory, which is consistent with experimental observations. The developed method is applicable to general diffusion-type problems.

Diffuse Waves and Energy Densities Near Boundaries

NASA Astrophysics Data System (ADS)

Sanchez-Sesma, F. J.; Rodriguez-Castellanos, A.; Campillo, M.; Perton, M.; Luzon, F.; Perez-Ruiz, J. A.

2007-12-01

Green function can be retrieved from averaging cross correlations of motions within a diffuse field. In fact, it has been shown that for an elastic inhomogeneous, anisotropic medium under equipartitioned, isotropic illumination, the average cross correlations are proportional to the imaginary part of Green function. For instance coda waves are due to multiple scattering and their intensities follow diffusive regimes. Coda waves and the noise sample the medium and effectively carry information along their paths. In this work we explore the consequences of assuming both source and receiver at the same point. From the observable side, the autocorrelation is proportional to the energy density at a given point. On the other hand, the imaginary part of the Green function at the source itself is finite because the singularity of Green function is restricted to the real part. The energy density at a point is proportional with the trace of the imaginary part of Green function tensor at the source itself. The Green function availability may allow establishing the theoretical energy density of a seismic diffuse field generated by a background equipartitioned excitation. We study an elastic layer with free surface and overlaying a half space and compute the imaginary part of the Green function for various depths. We show that the resulting spectrum is indeed closely related to the layer dynamic response and the corresponding resonant frequencies are revealed. One implication of present findings lies in the fact that spatial variations may be useful in detecting the presence of a target by its signature in the distribution of diffuse energy. These results may be useful in assessing the seismic response of a given site if strong ground motions are scarce. It suffices having a reasonable illumination from micro earthquakes and noise. We consider that the imaginary part of Green function at the source is a spectral signature of the site. The relative importance of the peaks of this energy spectrum, ruling out non linear effects, may influence the seismic response for future earthquakes. Partial supports from DGAPA-UNAM, Project IN114706, Mexico; from Proyect MCyT CGL2005-05500-C02/BTE, Spain; from project DyETI of INSU-CNRS, France, and from the Instituto Mexicano del Petróleo are greatly appreciated.

Functional Characterization of Epitheaflagallin 3-O-Gallate Generated in Laccase-Treated Green Tea Extracts in the Presence of Gallic Acid.

PubMed

Itoh, Nobuya; Kurokawa, Junji; Isogai, Yasuhiro; Ogasawara, Masaru; Matsunaga, Takayuki; Okubo, Tsutomu; Katsube, Yuji

2017-12-06

Epitheaflagallin (ETFG) and epitheaflagallin 3-O-gallate (ETFGg) are minor polyphenols in black tea extract that are enzymatically synthesized from epigallocatechin (EGC) and epigallocatechin gallate (EGCg), respectively, in green tea extract via laccase oxidation in the presence of gallic acid. The constituents of laccase-treated green tea extract in the presence of gallic acid are thus quite different from those of nonlaccase-treated green tea extract: EGC and EGCg are present in lower concentrations, and ETFG and ETFGg are present in higher concentrations. Additionally, laccase-treated green tea extract contains further polymerized catechin derivatives, comparable with naturally fermented teas such as oolong tea and black tea. We found that ETFGg and laccase-treated green tea extracts exhibit versatile physiological functions in vivo and in vitro, including antioxidative activity, pancreatic lipase inhibition, Streptococcus sorbinus glycosyltransferase inhibition, and an inhibiting effect on the activity of matrix metalloprotease-1 and -3 and their synthesis by human gingival fibroblasts. We confirmed that these inhibitory effects of ETFGg in vitro match well with the results obtained by docking simulations of the compounds with their target enzymes or noncatalytic protein. Thus, ETFGg and laccase-treated green tea extracts containing ETFGg are promising functional food materials with potential antiobesity and antiperiodontal disease activities.

Novel green tissue-specific synthetic promoters and cis-regulatory elements in rice.

PubMed

Wang, Rui; Zhu, Menglin; Ye, Rongjian; Liu, Zuoxiong; Zhou, Fei; Chen, Hao; Lin, Yongjun

2015-12-11

As an important part of synthetic biology, synthetic promoter has gradually become a hotspot in current biology. The purposes of the present study were to synthesize green tissue-specific promoters and to discover green tissue-specific cis-elements. We first assembled several regulatory sequences related to tissue-specific expression in different combinations, aiming to obtain novel green tissue-specific synthetic promoters. GUS assays of the transgenic plants indicated 5 synthetic promoters showed green tissue-specific expression patterns and different expression efficiencies in various tissues. Subsequently, we scanned and counted the cis-elements in different tissue-specific promoters based on the plant cis-elements database PLACE and the rice cDNA microarray database CREP for green tissue-specific cis-element discovery, resulting in 10 potential cis-elements. The flanking sequence of one potential core element (GEAT) was predicted by bioinformatics. Then, the combination of GEAT and its flanking sequence was functionally identified with synthetic promoter. GUS assays of the transgenic plants proved its green tissue-specificity. Furthermore, the function of GEAT flanking sequence was analyzed in detail with site-directed mutagenesis. Our study provides an example for the synthesis of rice tissue-specific promoters and develops a feasible method for screening and functional identification of tissue-specific cis-elements with their flanking sequences at the genome-wide level in rice.

Secure communication based on spatiotemporal chaos

NASA Astrophysics Data System (ADS)

Ren, Hai-Peng; Bai, Chao

2015-08-01

In this paper, we propose a novel approach to secure communication based on spatiotemporal chaos. At the transmitter end, the state variables of the coupled map lattice system are divided into two groups: one is used as the key to encrypt the plaintext in the N-shift encryption function, and the other is used to mix with the output of the N-shift function to further confuse the information to transmit. At the receiver end, the receiver lattices are driven by the received signal to synchronize with the transmitter lattices and an inverse procedure of the encoding is conducted to decode the information. Numerical simulation and experiment based on the TI TMS320C6713 Digital Signal Processor (DSP) show the feasibility and the validity of the proposed scheme. Project supported by the National Natural Science Foundation of China (Grant No. 61172070) and the Funds from the Science and Technology Innovation Team of Shaanxi Province, China (Grant No. 2013CKT-04).

Coupled π π , K K ¯ scattering in P -wave and the ρ resonance from lattice QCD

DOE PAGES

Wilson, David J.; Briceño, Raúl A.; Dudek, Jozef J.; ...

2015-11-02

In this study, we determine elastic and coupled-channel amplitudes for isospin-1 meson-meson scattering inmore » $P$-wave, by calculating correlation functions using lattice QCD with light quark masses such that $$m_\\pi = 236$$ MeV in a cubic volume of $$\\sim (4 \\,\\mathrm{fm})^3$$. Variational analyses of large matrices of correlation functions computed using operator constructions resembling $$\\pi\\pi$$, $$K\\overline{K}$$ and $$q\\bar{q}$$, in several moving frames and several lattice irreducible representations, leads to discrete energy spectra from which scattering amplitudes are extracted. In the elastic $$\\pi\\pi$$ scattering region we obtain a detailed energy-dependence for the phase-shift, corresponding to a $$\\rho$$ resonance, and we extend the analysis into the coupled-channel $$K\\overline{K}$$ region for the first time, finding a small coupling between the channels.« less

Role of clay minerals in the transportation of iron

USGS Publications Warehouse

Carroll, D.

1958-01-01

The clay minerals have iron associated with them in several ways: 1. (1) as an essential constituent 2. (2) as a minor constituent within the crystal lattice where it is in isomorphous substitution and 3. (3) as iron oxide on the surface of the mineral platelets. Nontronite, "hydromica," some chlorites, vermiculite, glauconite and chamosite contain iron as an essential constituent. Kaolinite and halloysite have no site within the lattice for iron, but in certain environments iron oxide (goethite or hematite) is intimately associated as a coating on the micelles. Analyses of clay minerals show that the content of Fe2O3 varies: 29 per cent (nontronite), 7??3 per cent (griffithite), 4.5 per cent ("hydromica"), 5.5 per cent (chlorite), 4 per cent (vermiculite) and 18 per cent (glauconite). The FeO content is: 40 per cent (chamosite), 7.8 per cent (griffithite), 1-2 per cent ("hydromica"), 3 per cent (glauconite) and 2 per cent (chlorite). The iron associated with the clay minerals remains stable in the environment in which the minerals occur, but if either pH or Eh or both are changed the iron may be affected. Change of environment will cause: 1. (1) removal of iron by reduction of Fe3+ to Fe2+; 2. (2) ion-exchange reactions; 3. (3) instability of the crystal lattice. Experiments using bacterial activity to produce reducing conditions with kaolinite and halloysite coated with iron oxides and with nontronite in which ferric iron is in the octahedral position within the lattice showed that ferric oxide is removed at Eh +0??215 in fresh water and at Eh +0.098 in sea water. Hematite, goethite, and indefinite iron oxides were removed at different rates. Red ferric oxides were changed to black indefinite noncrystalline ferrous sulphide at Eh -0.020 but reverted to ferric oxide under oxidizing conditions. Nontronite turned bright green under reducing conditions and some of the ferrous iron remained within the lattice on a return to oxidizing conditions. Bacterial activity seems to be necessary for maintaining reducing conditions in the environments studied. ?? 1958.

Compliant energy and momentum conservation in NEGF simulation of electron-phonon scattering in semiconductor nano-wire transistors

NASA Astrophysics Data System (ADS)

Barker, J. R.; Martinez, A.; Aldegunde, M.

2012-05-01

The modelling of spatially inhomogeneous silicon nanowire field-effect transistors has benefited from powerful simulation tools built around the Keldysh formulation of non-equilibrium Green function (NEGF) theory. The methodology is highly efficient for situations where the self-energies are diagonal (local) in space coordinates. It has thus been common practice to adopt diagonality (locality) approximations. We demonstrate here that the scattering kernel that controls the self-energies for electron-phonon interactions is generally non-local on the scale of at least a few lattice spacings (and thus within the spatial scale of features in extreme nano-transistors) and for polar optical phonon-electron interactions may be very much longer. It is shown that the diagonality approximation strongly under-estimates the scattering rates for scattering on polar optical phonons. This is an unexpected problem in silicon devices but occurs due to strong polar SO phonon-electron interactions extending into a narrow silicon channel surrounded by high kappa dielectric in wrap-round gate devices. Since dissipative inelastic scattering is already a serious problem for highly confined devices it is concluded that new algorithms need to be forthcoming to provide appropriate and efficient NEGF tools.

Hole localization, migration, and the formation of peroxide anion in perovskite SrTiO3

NASA Astrophysics Data System (ADS)

Chen, Hungru; Umezawa, Naoto

2014-07-01

Hybrid density functional calculations are carried out to investigate the behavior of holes in SrTiO3. As in many other oxides, it is shown that a hole tend to localize on one oxygen forming an O- anion with a concomitant lattice distortion; therefore a hole polaron. The calculated emission energy from the recombination of the localized hole and a conduction-band electron is about 2.5 eV, in good agreement with experiments. Therefore the localization of the hole or self-trapping is likely to be responsible for the green photoluminescence at low temperature, which was previously attributed to an unknown defect state. Compared to an electron, the calculated hole polaron mobility is three orders of magnitude lower at room temperature. In addition, two O- anions can bind strongly to form an O22- peroxide anion. No electronic states associated with the O22- peroxide anion are located inside the band gap or close to the band edges, indicating that it is electronically inactive. We suggest that in addition to the oxygen vacancy, the formation of the O22- peroxide anion can be an alternative to compensate acceptor doping in SrTiO3.

Flexural resonance mechanism of thermal transport across graphene-SiO2 interfaces

NASA Astrophysics Data System (ADS)

Ong, Zhun-Yong; Qiu, Bo; Xu, Shanglong; Ruan, Xiulin; Pop, Eric

2018-03-01

Understanding the microscopic mechanism of heat dissipation at the dimensionally mismatched interface between a two-dimensional (2D) crystal and its substrate is crucial for the thermal management of devices based on 2D materials. Here, we study the lattice contribution to thermal (Kapitza) transport at graphene-SiO2 interfaces using molecular dynamics (MD) simulations and non-equilibrium Green's functions (NEGF). We find that 78 percent of the Kapitza conductance is due to sub-20 THz flexural acoustic modes, and that a resonance mechanism dominates the interfacial phonon transport. MD and NEGF estimate the classical Kapitza conductance to be hK ≈ 10 to 16 MW K-1 m-2 at 300 K, respectively, consistent with existing experimental observations. Taking into account quantum mechanical corrections, this value is approximately 28% lower at 300 K. Our calculations also suggest that hK scales as T2 at low temperatures (T < 100 K) due to the linear frequency dependence of phonon transmission across the graphene-SiO2 interface at low frequencies. Our study sheds light on the role of flexural acoustic phonons in heat dissipation from graphene to its substrate.

Self-Propagating Combustion Synthesis, Luminescent Properties and Photocatalytic Activities of Pure Ca12Al14O33: Tb3+(Sm3+)

NASA Astrophysics Data System (ADS)

Liu, Rong; Yan, Yongsheng; Ma, Changchang

2018-03-01

The dual-functional Ca12Al14O33: Tb3+ and Ca12Al14O33: Sm3+ materials were prepared by the Self-Propagating Combustion Synthesis (SPCS) technology. The structure, morphology and light absorption property were investigated by XRD、FT-IR、UV-Vis DRS and SEM etc.. The doping of Tb3+ and Sm3+ ions had not changed cubic structure of Ca12Al14O33 but leaded to the slight lattice dilatation and the red-shifts of absorption peaks/edges. The excitation and emission spectra indicated that Ca12Al14O33: Tb3+ and Ca12Al14O33: Sm3+ are superior green and red luminescent materials, respectively, and displayed the distinctly refined structure characteristics which had importantly reference value for the energy level investigation of Tb3+ and Sm3+ ions. Meanwhile, Ca12Al14O33: Tb3+ and Ca12Al14O33: Sm3+ also exhibited the improved photocatalytic degradation for removing dye MB compared with bare Ca12Al14O33.

Stopping dynamics of ions passing through correlated honeycomb clusters

NASA Astrophysics Data System (ADS)

Balzer, Karsten; Schlünzen, Niclas; Bonitz, Michael

2016-12-01

A combined nonequilibrium Green functions-Ehrenfest dynamics approach is developed that allows for a time-dependent study of the energy loss of a charged particle penetrating a strongly correlated system at zero and finite temperatures. Numerical results are presented for finite inhomogeneous two-dimensional Fermi-Hubbard models, where the many-electron dynamics in the target are treated fully quantum mechanically and the motion of the projectile is treated classically. The simulations are based on the solution of the two-time Dyson (Keldysh-Kadanoff-Baym) equations using the second-order Born, third-order, and T -matrix approximations of the self-energy. As application, we consider protons and helium nuclei with a kinetic energy between 1 and 500 keV/u passing through planar fragments of the two-dimensional honeycomb lattice and, in particular, examine the influence of electron-electron correlations on the energy exchange between projectile and electron system. We investigate the time dependence of the projectile's kinetic energy (stopping power), the electron density, the double occupancy, and the photoemission spectrum. Finally, we show that, for a suitable choice of the Hubbard model parameters, the results for the stopping power are in fair agreement with ab initio simulations for particle irradiation of single-layer graphene.

Performance of dryland and wetland plant species on extensive green roofs.

PubMed

MacIvor, J Scott; Ranalli, Melissa A; Lundholm, Jeremy T

2011-04-01

Green roofs are constructed ecosystems where plants perform valuable services, ameliorating the urban environment through roof temperature reductions and stormwater interception. Plant species differ in functional characteristics that alter ecosystem properties. Plant performance research on extensive green roofs has so far indicated that species adapted to dry conditions perform optimally. However, in moist, humid climates, species typical of wetter soils might have advantages over dryland species. In this study, survival, growth and the performance of thermal and stormwater capture functions of three pairs of dryland and wetland plant species were quantified using an extensive modular green roof system. Seedlings of all six species were germinated in a greenhouse and planted into green roof modules with 6 cm of growing medium. There were 34 treatments consisting of each species in monoculture and all combinations of wet- and dryland species in a randomized block design. Performance measures were survival, vegetation cover and roof surface temperature recorded for each module over two growing seasons, water loss (an estimate of evapotranspiration) in 2007, and albedo and water capture in 2008. Over two seasons, dryland plants performed better than wetland plants, and increasing the number of dryland species in mixtures tended to improve functioning, although there was no clear effect of species or habitat group diversity. All species had survival rates >75 % after the first winter; however, dryland species had much greater cover, an important indicator of green roof performance. Sibbaldiopsis tridentata was the top performing species in monoculture, and was included in the best treatments. Although dryland species outperformed wetland species, planting extensive green roofs with both groups decreased performance only slightly, while increasing diversity and possibly habitat value. This study provides further evidence that plant composition and diversity can influence green roof functions.

The function of green belt Jatibarang as quality control for the environment of Semarang city

NASA Astrophysics Data System (ADS)

Murtini, Titien Woro; Harani, Arnis Rochma; Ernadia, Loretta

2017-06-01

The quality of the healthy environment in a neighborhood city is decreasing in number. According to the government regulation, Act No. 26 of 2007, a city should have 20% of green areas from the total area of the city. Now, Semarang only has 7.5% of green areas from the total city area. One of the efforts made by the Government of Semarang is the establishment of a greenbelt in Jatibarang area. It consists of several parts, namely, the reservoirs in the green belt area and also the plant zone in other sectors. The reservoir has a function as the controller of water resources sustainability where the crops serve as the balance for the combination. Thus, it is interesting to study how the interplay of these two functions in a green belt area. The primary data used in this study was obtained from the locus of research by direct observation, interview, and physical data collection. Based on the data collection, data was then processed and analyzed in accordance with the indicators that had been compiled based on theories of reservoirs, green belts, and the quality of the urban environment. Government regulations regarding with the greenbelt and tanks were also used as references in the discussion. The research found out that the presence of the reservoir and the plants in the green belt of Jatibarang can improve the function of the green belt optimally which is a real influence for the improvement of the environment quality, especially water. The Greenbelt was divided into four zones, namely the Arboretum, Argo - Forestry, Ecotourism, Buffer - Zone also made the region became a beautiful greenbelt that brought a positive influence to environmental quality.

Performance of dryland and wetland plant species on extensive green roofs

PubMed Central

MacIvor, J. Scott; Ranalli, Melissa A.; Lundholm, Jeremy T.

2011-01-01

Background and Aims Green roofs are constructed ecosystems where plants perform valuable services, ameliorating the urban environment through roof temperature reductions and stormwater interception. Plant species differ in functional characteristics that alter ecosystem properties. Plant performance research on extensive green roofs has so far indicated that species adapted to dry conditions perform optimally. However, in moist, humid climates, species typical of wetter soils might have advantages over dryland species. In this study, survival, growth and the performance of thermal and stormwater capture functions of three pairs of dryland and wetland plant species were quantified using an extensive modular green roof system. Methods Seedlings of all six species were germinated in a greenhouse and planted into green roof modules with 6 cm of growing medium. There were 34 treatments consisting of each species in monoculture and all combinations of wet- and dryland species in a randomized block design. Performance measures were survival, vegetation cover and roof surface temperature recorded for each module over two growing seasons, water loss (an estimate of evapotranspiration) in 2007, and albedo and water capture in 2008. Key Results Over two seasons, dryland plants performed better than wetland plants, and increasing the number of dryland species in mixtures tended to improve functioning, although there was no clear effect of species or habitat group diversity. All species had survival rates >75 % after the first winter; however, dryland species had much greater cover, an important indicator of green roof performance. Sibbaldiopsis tridentata was the top performing species in monoculture, and was included in the best treatments. Conclusions Although dryland species outperformed wetland species, planting extensive green roofs with both groups decreased performance only slightly, while increasing diversity and possibly habitat value. This study provides further evidence that plant composition and diversity can influence green roof functions. PMID:21292676

Integrated Multiscale Modeling of Molecular Computing Devices

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

Gregory Beylkin

2012-03-23

Significant advances were made on all objectives of the research program. We have developed fast multiresolution methods for performing electronic structure calculations with emphasis on constructing efficient representations of functions and operators. We extended our approach to problems of scattering in solids, i.e. constructing fast algorithms for computing above the Fermi energy level. Part of the work was done in collaboration with Robert Harrison and George Fann at ORNL. Specific results (in part supported by this grant) are listed here and are described in greater detail. (1) We have implemented a fast algorithm to apply the Green's function for themore » free space (oscillatory) Helmholtz kernel. The algorithm maintains its speed and accuracy when the kernel is applied to functions with singularities. (2) We have developed a fast algorithm for applying periodic and quasi-periodic, oscillatory Green's functions and those with boundary conditions on simple domains. Importantly, the algorithm maintains its speed and accuracy when applied to functions with singularities. (3) We have developed a fast algorithm for obtaining and applying multiresolution representations of periodic and quasi-periodic Green's functions and Green's functions with boundary conditions on simple domains. (4) We have implemented modifications to improve the speed of adaptive multiresolution algorithms for applying operators which are represented via a Gaussian expansion. (5) We have constructed new nearly optimal quadratures for the sphere that are invariant under the icosahedral rotation group. (6) We obtained new results on approximation of functions by exponential sums and/or rational functions, one of the key methods that allows us to construct separated representations for Green's functions. (7) We developed a new fast and accurate reduction algorithm for obtaining optimal approximation of functions by exponential sums and/or their rational representations.« less

Synthesis of spatially variant lattices.

PubMed

Rumpf, Raymond C; Pazos, Javier

2012-07-02

It is often desired to functionally grade and/or spatially vary a periodic structure like a photonic crystal or metamaterial, yet no general method for doing this has been offered in the literature. A straightforward procedure is described here that allows many properties of the lattice to be spatially varied at the same time while producing a final lattice that is still smooth and continuous. Properties include unit cell orientation, lattice spacing, fill fraction, and more. This adds many degrees of freedom to a design such as spatially varying the orientation to exploit directional phenomena. The method is not a coordinate transformation technique so it can more easily produce complicated and arbitrary spatial variance. To demonstrate, the algorithm is used to synthesize a spatially variant self-collimating photonic crystal to flow a Gaussian beam around a 90° bend. The performance of the structure was confirmed through simulation and it showed virtually no scattering around the bend that would have arisen if the lattice had defects or discontinuities.

Mixtures of bosonic and fermionic atoms in optical lattices

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

Albus, Alexander; Dipartimento di Fisica, Universita di Salerno, Via S. Allende, I-84081 Baronissi; Illuminati, Fabrizio

2003-08-01

We discuss the theory of mixtures of bosonic and fermionic atoms in periodic potentials at zero temperature. We derive a general Bose-Fermi Hubbard Hamiltonian in a one-dimensional optical lattice with a superimposed harmonic trapping potential. We study the conditions for linear stability of the mixture and derive a mean-field criterion for the onset of a bosonic superfluid transition. We investigate the ground-state properties of the mixture in the Gutzwiller formulation of mean-field theory, and present numerical studies of finite systems. The bosonic and fermionic density distributions and the onset of quantum phase transitions to demixing and to a bosonic Mott-insulatormore » are studied as a function of the lattice potential strength. The existence is predicted of a disordered phase for mixtures loaded in very deep lattices. Such a disordered phase possessing many degenerate or quasidegenerate ground states is related to a breaking of the mirror symmetry in the lattice.« less

Raman Microscopic Characterization of Proton-Irradiated Polycrystalline Diamond Films

NASA Technical Reports Server (NTRS)

Newton, R. L.; Davidson, J. L.; Lance, M. J.

2004-01-01

The microstructural effects of irradiating polycrystalline diamond films with proton dosages ranging from 10(exp 15) to 10(exp 17) H(+) per square centimeter was examined. Scanning Electron Microscopy and Raman microscopy were used to examine the changes in the diamond crystalline lattice as a function of depth. Results indicate that the diamond lattice is retained, even at maximum irradiation levels.

The Toda lattice as a forced integrable system

NASA Technical Reports Server (NTRS)

Hansen, P. J.; Kaup, D. J.

1985-01-01

The analytic properties of the Jost functions for the inverse scattering transform associated with the forced Toda lattice are shown to determine the time evolution of this particular boundary value problem. It is suggested that inverse scattering methods may be used generally to analyze forced integrable systems. Thus an extension of the applicability of the inverse scattering transform is indicated.

Spatial self-organization of macroscopic quantum states of exciton-polaritons in acoustic lattices

NASA Astrophysics Data System (ADS)

Buller, J. V. T.; Cerda-Méndez, E. A.; Balderas-Navarro, R. E.; Biermann, K.; Santos, P. V.

2016-07-01

Exciton-polariton systems can sustain macroscopic quantum states (MQSs) under a periodic potential modulation. In this paper, we investigate the structure of these states in acoustic square lattices by probing their wave functions in real and momentum spaces using spectral tomography. We show that the polariton MQSs, when excited by a Gaussian laser beam, self-organize in a concentric structure, consisting of a single, two-dimensional gap-soliton (GS) state surrounded by one dimensional (1D) MQSs with lower energy. The latter form at hyperbolical points of the modulated polariton dispersion. While the size of the GS tends to saturate with increasing particle density, the emission region of the surrounding 1D states increases. The existence of these MQSs in acoustic lattices is quantitatively supported by a theoretical model based on the variational solution of the Gross-Pitaevskii equation. The formation of the 1D states in a ring around the central GS is attributed to the energy gradient in this region, which reduces the overall symmetry of the lattice. The results broaden the experimental understanding of self-localized polariton states, which may prove relevant for functionalities exploiting solitonic objects.

Statistical thermodynamics of aligned rigid rods with attractive lateral interactions: Theory and Monte Carlo simulations

NASA Astrophysics Data System (ADS)

dos Santos, G. J.; Linares, D. H.; Ramirez-Pastor, A. J.

2018-04-01

The phase behaviour of aligned rigid rods of length k (k-mers) adsorbed on two-dimensional square lattices has been studied by Monte Carlo (MC) simulations and histogram reweighting technique. The k-mers, containing k identical units (each one occupying a lattice site) were deposited along one of the directions of the lattice. In addition, attractive lateral interactions were considered. The methodology was applied, particularly, to the study of the critical point of the condensation transition occurring in the system. The process was monitored by following the fourth order Binder cumulant as a function of temperature for different lattice sizes. The results, obtained for k ranging from 2 to 7, show that: (i) the transition coverage exhibits a decreasing behaviour when it is plotted as a function of the k-mer size and (ii) the transition temperature, Tc, exhibits a power law dependence on k, Tc ∼k 0 , 4, shifting to higher values as k increases. Comparisons with an analytical model based on a generalization of the Bragg-Williams approximation (BWA) were performed in order to support the simulation technique. A significant qualitative agreement was obtained between BWA and MC results.

Is there lattice contraction in multicomponent metal oxides? Case study for GdVO4:Eu3+ nanoparticles

NASA Astrophysics Data System (ADS)

Yang, Liusai; Li, Liping; Zhao, Minglei; Fu, Chaochao; Li, Guangshe

2013-08-01

Metal oxide nanomaterials have been found to have great potential for diverse applications due to their unique relationships between structure and properties. Lattice expansion as particle size reduces was previously considered to be general for metal oxide nanomaterials. It is now a great challenge to see if lattice contraction could be induced by the size effect for metal oxide nanomaterials. ABO4 metal oxides (e.g., CaWO4, GdVO4, and CdWO4) are some of the most important functional materials with many applications, while such oxides at the nanoscale are never reported to show a lattice contraction. This work presents a first report on the variation from lattice expansion to lattice contraction by tuning the microstructures of GdVO4:Eu3+ nanocrystals. A hydrothermal method was adopted to synthesize GdVO4:Eu3+ nanocrystals, and then these nanoparticles were calcined at 600 ° C in air. It is found that particle size reduction led to a lattice contraction for the calcined samples, which is in contrast to the lattice expansion observed for the hydrothermally synthesized counterparts or many other metal oxide nanomaterials. In addition, the lattice symmetry of the calcined samples remained almost a constant. The results indicate that the negative surface stress was eliminated by calcination treatment, leading to a homogeneous compression process in the lattice structure of the calcined GdVO4:Eu3+ nanocrystals. Furthermore, Eu3+ was taken as a structural probe and a luminescence center to study the local environments pertinent to these structural changes and to optimize the photoluminescence performance.

$$|V_{ub}|$$ from $$B\\to\\pi\\ell\

DOE PAGES

Bailey, Jon A.; et al.

2015-07-23

We present a lattice-QCD calculation of the B → πℓν semileptonic form factors and a new determination of the CKM matrix element |V ub|. We use the MILC asqtad (2+1)-flavor lattice configurations at four lattice spacings and light-quark masses down to 1/20 of the physical strange-quark mass. We extrapolate the lattice form factors to the continuum using staggered chiral perturbation theory in the hard-pion and SU(2) limits. We employ a model-independent z parametrization to extrapolate our lattice form factors from large-recoil momentum to the full kinematic range. We introduce a new functional method to propagate information from the chiral-continuum extrapolationmore » to the z expansion. We present our results together with a complete systematic error budget, including a covariance matrix to enable the combination of our form factors with other lattice-QCD and experimental results. To obtain |V ub|, we simultaneously fit the experimental data for the B → πℓν differential decay rate obtained by the BABAR and Belle collaborations together with our lattice form-factor results. We find |V ub|=(3.72±0.16) × 10 –3, where the error is from the combined fit to lattice plus experiments and includes all sources of uncertainty. Our form-factor results bring the QCD error on |V ub| to the same level as the experimental error. We also provide results for the B → πℓν vector and scalar form factors obtained from the combined lattice and experiment fit, which are more precisely determined than from our lattice-QCD calculation alone. Lastly, these results can be used in other phenomenological applications and to test other approaches to QCD.« less

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

Bailey, Jon A.; et al.

We present a lattice-QCD calculation of the B → πℓν semileptonic form factors and a new determination of the CKM matrix element |V ub|. We use the MILC asqtad (2+1)-flavor lattice configurations at four lattice spacings and light-quark masses down to 1/20 of the physical strange-quark mass. We extrapolate the lattice form factors to the continuum using staggered chiral perturbation theory in the hard-pion and SU(2) limits. We employ a model-independent z parametrization to extrapolate our lattice form factors from large-recoil momentum to the full kinematic range. We introduce a new functional method to propagate information from the chiral-continuum extrapolationmore » to the z expansion. We present our results together with a complete systematic error budget, including a covariance matrix to enable the combination of our form factors with other lattice-QCD and experimental results. To obtain |V ub|, we simultaneously fit the experimental data for the B → πℓν differential decay rate obtained by the BABAR and Belle collaborations together with our lattice form-factor results. We find |V ub|=(3.72±0.16) × 10 –3, where the error is from the combined fit to lattice plus experiments and includes all sources of uncertainty. Our form-factor results bring the QCD error on |V ub| to the same level as the experimental error. We also provide results for the B → πℓν vector and scalar form factors obtained from the combined lattice and experiment fit, which are more precisely determined than from our lattice-QCD calculation alone. Lastly, these results can be used in other phenomenological applications and to test other approaches to QCD.« less

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

Briceno, Raul A.; Hansen, Maxwell T.; Monahan, Christopher J.

Lattice quantum chromodynamics (QCD) provides the only known systematic, nonperturbative method for first-principles calculations of nucleon structure. However, for quantities such as light-front parton distribution functions (PDFs) and generalized parton distributions (GPDs), the restriction to Euclidean time prevents direct calculation of the desired observable. Recently, progress has been made in relating these quantities to matrix elements of spatially nonlocal, zero-time operators, referred to as quasidistributions. Still, even for these time-independent matrix elements, potential subtleties have been identified in the role of the Euclidean signature. In this work, we investigate the analytic behavior of spatially nonlocal correlation functions and demonstrate thatmore » the matrix elements obtained from Euclidean lattice QCD are identical to those obtained using the Lehmann-Symanzik-Zimmermann reduction formula in Minkowski space. After arguing the equivalence on general grounds, we also show that it holds in a perturbative calculation, where special care is needed to identify the lattice prediction. Lastly, we present a proof of the uniqueness of the matrix elements obtained from Minkowski and Euclidean correlation functions to all order in perturbation theory.« less

Phase diagrams for sticky rods in bulk and in a monolayer from a lattice free-energy functional for anisotropic particles with depletion attractions

NASA Astrophysics Data System (ADS)

Mortazavifar, M.; Oettel, M.

2017-09-01

A density functional of fundamental measure type for a lattice model of anisotropic particles with hard-core repulsions and effective attractions is derived in the spirit of the Asakura-Oosawa model. Through polymeric lattice particles of various size and shape, effective attractions of different strength and range between the colloids can be generated. The functional is applied to the determination of phase diagrams for sticky rods of length L in two dimensions, in three dimensions, and in a monolayer system on a neutral substrate. In all cases, there is a competition between ordering and gas-liquid transitions. In two dimensions, this gives rise to a tricritical point, whereas in three dimensions, the isotropic-nematic transition crosses over smoothly to a gas-nematic liquid transition. The richest phase behavior is found for the monolayer system. For L =2 , two stable critical points are found corresponding to a standard gas-liquid transition and a nematic liquid-liquid transition. For L =3 , the gas-liquid transition becomes metastable.

Method to study complex systems of mesons in lattice QCD

DOE PAGES

Detmold, William; Savage, Martin J.

2010-07-30

Correlation functions involving many hadrons allow finite density systems to be explored with Lattice QCD. Recently, systems with up to 12more » $$\\pi^+$$'s or $K^+$'s have been studied to determine the the $3$-$$\\pi^+$$ and $3$-$K^+$ interactions and the corresponding chemical potential has been determined as a function of density in each case. We derive recursion relations between correlation functions that allow us to extend this work to systems of arbitrary numbers of mesons and to systems containing arbitrary different types of mesons such as $$\\pi^+$$'s, $K^+$'s, $D^0$'s and $B^+$'s. These relations allow for the study of finite-density systems in arbitrary volumes, and the study of high-density systems. Systems comprised of up to N=12 m mesons can be explored with Lattice QCD calculations utilizing $m$ different sources for the quark propagators. As the recursion relations require only a small, N-independent, number of operations to derive the N+1 meson contractions from the N meson contractions, they are compuationally feasible.« less

A Green's function formulation for a nonlinear potential flow solution applicable to transonic flow

NASA Technical Reports Server (NTRS)

Baker, A. J.; Fox, C. H., Jr.

1977-01-01

Routine determination of inviscid subsonic flow fields about wing-body-tail configurations employing a Green's function approach for numerical solution of the perturbation velocity potential equation is successfully extended into the high subsonic subcritical flow regime and into the shock-free supersonic flow regime. A modified Green's function formulation, valid throughout a range of Mach numbers including transonic, that takes an explicit accounting of the intrinsic nonlinearity in the parent governing partial differential equations is developed. Some considerations pertinent to flow field predictions in the transonic flow regime are discussed.

More on the covariant retarded Green's function for the electromagnetic field in de Sitter spacetime

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

Higuchi, Atsushi; Lee, Yen Cheong; Nicholas, Jack R.

2009-11-15

In a recent paper 2 it was shown in examples that the covariant retarded Green's functions in certain gauges for electromagnetism and linearized gravity can be used to reproduce field configurations correctly in spite of the spacelike nature of past infinity in de Sitter spacetime. In this paper we extend the work of Ref. 2 concerning the electromagnetic field and show that the covariant retarded Green's function with an arbitrary value of the gauge parameter reproduces the electromagnetic field from two opposite charges at antipodal points of de Sitter spacetime.

The acoustic Green's function for swirling flow with variable entropy in a lined duct

NASA Astrophysics Data System (ADS)

Mathews, J. R.; Peake, N.

2018-04-01

This paper extends previous work by the authors (Journal of Sound and Vibration, 395:294-316,2017) on the acoustic field inside an annular duct with acoustic lining carrying mean axial and swirling flow so as to allow for non-uniform mean entropy, as would be found for instance in the turbine stage of an aeroengine. The main aim of this paper is to understand the effect of a non-uniform entropy on both the eigenmodes of the flow and the Green's function, which will allow noise prediction once we have identified acoustic sources. We first derive a new acoustic analogy in isentropic swirling flow, which allows us to derive the equation the tailored Green's function satisfies. The eigenmodes are split into two distinct families, acoustic and hydrodynamic modes, and are computed using different analytical methods; in the limit of high reduced frequency using the WKB method for the acoustic modes; and by considering a Frobenius expansion for the hydrodynamic modes. These are then compared with numerical results, with excellent agreement for all eigenmodes. The Green's function is also calculating analytically using the realistic limit of high reduced frequency, again with excellent agreement compared to numerical calculations. We see that for both the eigenmodes and Green's function the effect of non-uniform mean entropy is significant.

Prediction of Broadband Shock-Associated Noise Including Propagation Effects Originating NASA

NASA Technical Reports Server (NTRS)

Miller, Steven; Morris, Philip J.

2012-01-01

An acoustic analogy is developed based on the Euler equations for broadband shock-associated noise (BBSAN) that directly incorporates the vector Green s function of the linearized Euler equations and a steady Reynolds-Averaged Navier-Stokes solution (SRANS) to describe the mean flow. The vector Green s function allows the BBSAN propagation through the jet shear layer to be determined. The large-scale coherent turbulence is modeled by two-point second order velocity cross-correlations. Turbulent length and time scales are related to the turbulent kinetic energy and dissipation rate. An adjoint vector Green s function solver is implemented to determine the vector Green s function based on a locally parallel mean flow at different streamwise locations. The newly developed acoustic analogy can be simplified to one that uses the Green s function associated with the Helmholtz equation, which is consistent with a previous formulation by the authors. A large number of predictions are generated using three different nozzles over a wide range of fully-expanded jet Mach numbers and jet stagnation temperatures. These predictions are compared with experimental data from multiple jet noise experimental facilities. In addition, two models for the so-called fine-scale mixing noise are included in the comparisons. Improved BBSAN predictions are obtained relative to other models that do not include propagation effects.

Green's function of multi-layered poroelastic half-space for models of ground vibration due to railway traffic

NASA Astrophysics Data System (ADS)

Wang, Futong; Tao, Xiaxin; Xie, Lili; Raj, Siddharthan

2017-04-01

This study proposes a Green's function, an essential representation of water-saturated ground under moving excitation, to simulate ground borne vibration from trains. First, general solutions to the governing equations of poroelastic medium are derived by means of integral transform. Secondly, the transmission and reflection matrix approach is used to formulate the relationship between displacement and stress of the stratified ground, which results in the matrix of the Green's function. Then the Green's function is combined into a train-track-ground model, and is verified by typical examples and a field test. Additional simulations show that the computed ground vibration attenuates faster in the immediate vicinity of the track than in the surrounding area. The wavelength of wheel-rail unevenness has a notable effect on computed displacement and pore pressure. The variation of vibration intensity with the depth of ground is significantly influenced by the layering of the strata soil. When the train speed is equal to the velocity of the Rayleigh wave, the Mach cone appears in the simulated wave field. The proposed Green's function is an appropriate representation for a layered ground with shallow ground water table, and will be helpful to understand the dynamic responses of the ground to complicated moving excitation.

Identifying effective factors on consumers' choice behavior toward green products: the case of Tehran, the capital of Iran.

PubMed

Rahnama, Hassan; Rajabpour, Shayan

2017-01-01

The environment is increasingly turning to a vital and very important issue for all people. By increasing environmental concerns as well as legislating and regulating rules on the protection of the environment and the emergence of green consumers, implementing green marketing approach for organizations seems to be more crucial and essential. As a result, the need for ecological products and green business activities compels companies to combine environmental issues with marketing strategies. The first step in the success of companies and organizations is to identify consumers and their consumption behaviors correctly and accurately. So, the purpose of this study is to identify effective factors for the choice of consumers of green products. We used consumption values (functional value, social value, emotional value, conditional value, epistemic value, and environmental value) as the effective factor for choosing green products. The original place of this research was in Tehran, capital city of Iran, which is one of the most polluted cities in the world due to environmental issues. The results from the survey questionnaires are analyzed using confirmatory factor analysis and structural equation modelling. The results indicated that functional value-price, functional value-quality, social value, epistemic value, and environmental value had significantly positive effects on the choice of green products; also, conditional value and emotional value had no influence on it. It was concluded that the main influential factors for consumers' choice behavior regarding green products included environmental value and epistemic value. This study emphasized the proper pricing of green products by producers and sellers.

NUCLEON STRUCTURE IN LATTICE QCD WITH DYNAMICAL DOMAIN--WALL FERMIONS QUARKS.

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

LIN H.-W.; OHTA, S.

2006-10-02

We report RBC and RBC/UKQCD lattice QCD numerical calculations of nucleon electroweak matrix elements with dynamical domain-wall fermions (DWF) quarks. The first, RBC, set of dynamical DWF ensembles employs two degenerate flavors of DWF quarks and the DBW2 gauge action. Three sea quark mass values of 0.04, 0.03 and 0.02 in lattice units are used with 220 gauge configurations each. The lattice cutoff is a{sup -1} {approx} 1.7GeV and the spatial volume is about (1.9fm){sup 3}. Despite the small volume, the ratio of the isovector vector and axial charges g{sub A}/g{sub V} and that of structure function moments {sub u-d}/{submore » {Delta}u-{Delta}d} are in agreement with experiment, and show only very mild quark mass dependence. The second, RBC/UK, set of ensembles employs one strange and two degenerate (up and down) dynamical DWF quarks and Iwasaki gauge action. The strange quark mass is set at 0.04, and three up/down mass values of 0.03, 0.02 and 0.01 in lattice units are used. The lattice cutoff is a{sup -1} {approx} 1.6GeV and the spatial volume is about (3.0fm){sup 3}. Even with preliminary statistics of 25-30 gauge configurations, the ratios g{sub A}/g{sub V} and {sub u-d}/{sub {Delta}u-{Delta}d} are consistent with experiment and show only very mild quark mass dependence. Another structure function moment, d{sub 1}, though yet to be renormalized, appears small in both sets.« less

Green tea effects on cognition, mood and human brain function: A systematic review.

PubMed

Mancini, Edele; Beglinger, Christoph; Drewe, Jürgen; Zanchi, Davide; Lang, Undine E; Borgwardt, Stefan

2017-10-15

Green tea (Camellia sinensis) is a beverage consumed for thousands of years. Numerous claims about the benefits of its consumption were stated and investigated. As green tea is experiencing a surge in popularity in Western culture and as millions of people all over the world drink it every day, it is relevant to understand its effects on the human brain. To assess the current state of knowledge in the literature regarding the effects of green tea or green tea extracts, l-theanine and epigallocatechin gallate both components of green tea-on general neuropsychology, on the sub-category cognition and on brain functions in humans. We systematically searched on PubMed database and selected studies by predefined eligibility criteria. We then assessed their quality and extracted data. We structured our effort according to the PRISMA statement. We reviewed and assessed 21 studies, 4 of which were randomised controlled trials, 12 cross-over studies (both assessed with an adapted version of the DELPHI-list), 4 were cross-sectional studies and one was a cohort study (both assessed with an adapted version of the Newcastle-Ottawa assessment scale). The average study quality as appraised by means of the DELPHI-list was good (8.06/9); the studies evaluated with the Newcastle-Ottawa-scale were also good (6.7/9). The reviewed studies presented evidence that green tea influences psychopathological symptoms (e.g. reduction of anxiety), cognition (e.g. benefits in memory and attention) and brain function (e.g. activation of working memory seen in functional MRI). The effects of green tea cannot be attributed to a single constituent of the beverage. This is exemplified in the finding that beneficial green tea effects on cognition are observed under the combined influence of both caffeine and l-theanine, whereas separate administration of either substance was found to have a lesser impact. Copyright © 2017. Published by Elsevier GmbH.

The Research on the Impact of Green Beans Sports Drinks on Relieving Fatigue in Sports Training.

PubMed

Qi, Li; Ying, Liu

2015-01-01

For researching the function of relieving fatigue of green beans sports drinks, this paper selected 60 mice as subjects. They were randomly divided into four groups (low dose group, middle dose group, high dose group and physiological saline group). Each time they were respectively feed 10g 20g/L, 40g/L, 80 g/L green beans sports drinks and 15ml/(kg.d) physiological saline. The experiment lasted for a month. We recorded weight of mice, swimming time and blood urea nitrogen indicators. The results show that green beans sports drinks can significantly prolong swimming time of mice (p <0.05). For serum urea the results show no effect. So green beans sports drinks have a certain function of relieving physical fatigue.

Nonperturbative β function of eight-flavor SU(3) gauge theory

NASA Astrophysics Data System (ADS)

Hasenfratz, Anna; Schaich, David; Veernala, Aarti

2015-06-01

We present a new lattice study of the discrete β function for SU(3) gauge theory with N f = 8 massless flavors of fermions in the fundamental representation. Using the gradient flow running coupling, and comparing two different nHYP-smeared staggered lattice actions, we calculate the 8-flavor step-scaling function at significantly stronger couplings than were previously accessible. Our continuum-extrapolated results for the discrete β function show no sign of an IR fixed point up to couplings of g 2 ≈ 14. At the same time, we find that the gradient flow coupling runs much more slowly than predicted by two-loop perturbation theory, reinforcing previous indications that the 8-flavor system possesses nontrivial strongly coupled IR dynamics with relevance to BSM phenomenology.

Calibrating the ECCO ocean general circulation model using Green's functions

NASA Technical Reports Server (NTRS)

Menemenlis, D.; Fu, L. L.; Lee, T.; Fukumori, I.

2002-01-01

Green's functions provide a simple, yet effective, method to test and calibrate General-Circulation-Model(GCM) parameterizations, to study and quantify model and data errors, to correct model biases and trends, and to blend estimates from different solutions and data products.

Anisotropy and phonon modes from analysis of the dielectric function tensor and the inverse dielectric function tensor of monoclinic yttrium orthosilicate

NASA Astrophysics Data System (ADS)

Mock, A.; Korlacki, R.; Knight, S.; Schubert, M.

2018-04-01

We determine the frequency dependence of the four independent Cartesian tensor elements of the dielectric function for monoclinic symmetry Y2SiO5 using generalized spectroscopic ellipsometry from 40-1200 cm-1. Three different crystal cuts, each perpendicular to a principle axis, are investigated. We apply our recently described augmentation of lattice anharmonicity onto the eigendielectric displacement vector summation approach [A. Mock et al., Phys. Rev. B 95, 165202 (2017), 10.1103/PhysRevB.95.165202], and we present and demonstrate the application of an eigendielectric displacement loss vector summation approach with anharmonic broadening. We obtain an excellent match between all measured and model-calculated dielectric function tensor elements and all dielectric loss function tensor elements. We obtain 23 Au and 22 Bu symmetry long-wavelength active transverse and longitudinal optical mode parameters including their eigenvector orientation within the monoclinic lattice. We perform density functional theory calculations and obtain 23 Au symmetry and 22 Bu transverse and longitudinal optical mode parameters and their orientation within the monoclinic lattice. We compare our results from ellipsometry and density functional theory and find excellent agreement. We also determine the static and above reststrahlen spectral range dielectric tensor values and find a recently derived generalization of the Lyddane-Sachs-Teller relation for polar phonons in monoclinic symmetry materials satisfied [M. Schubert, Phys Rev. Lett. 117, 215502 (2016), 10.1103/PhysRevLett.117.215502].

Atomistic Modeling of RuAl and (RuNi) Al Alloys

NASA Technical Reports Server (NTRS)

Gargano, Pablo; Mosca, Hugo; Bozzolo, Guillermo; Noebe, Ronald D.; Gray, Hugh R. (Technical Monitor)

2002-01-01

Atomistic modeling of RuAl and RuAlNi alloys, using the BFS (Bozzolo-Ferrante-Smith) method for alloys is performed. The lattice parameter and energy of formation of B2 RuAl as a function of stoichiometry and the lattice parameter of (Ru(sub 50-x)Ni(sub x)Al(sub 50)) alloys as a function of Ni concentration are computed. BFS based Monte Carlo simulations indicate that compositions close to Ru25Ni25Al50 are single phase with no obvious evidence of a miscibility gap and separation of the individual B2 phases.

Large Deviations in Weakly Interacting Boundary Driven Lattice Gases

NASA Astrophysics Data System (ADS)

van Wijland, Frédéric; Rácz, Zoltán

2005-01-01

One-dimensional, boundary-driven lattice gases with local interactions are studied in the weakly interacting limit. The density profiles and the correlation functions are calculated to first order in the interaction strength for zero-range and short-range processes differing only in the specifics of the detailed-balance dynamics. Furthermore, the effective free-energy (large-deviation function) and the integrated current distribution are also found to this order. From the former, we find that the boundary drive generates long-range correlations only for the short-range dynamics while the latter provides support to an additivity principle recently proposed by Bodineau and Derrida.

Excited-State Effective Masses in Lattice QCD

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

George Fleming, Saul Cohen, Huey-Wen Lin

2009-10-01

We apply black-box methods, i.e. where the performance of the method does not depend upon initial guesses, to extract excited-state energies from Euclidean-time hadron correlation functions. In particular, we extend the widely used effective-mass method to incorporate multiple correlation functions and produce effective mass estimates for multiple excited states. In general, these excited-state effective masses will be determined by finding the roots of some polynomial. We demonstrate the method using sample lattice data to determine excited-state energies of the nucleon and compare the results to other energy-level finding techniques.

Phase Transitions in a Model of Y-Molecules Abstract

NASA Astrophysics Data System (ADS)

Holz, Danielle; Ruth, Donovan; Toral, Raul; Gunton, James

Immunoglobulin is a Y-shaped molecule that functions as an antibody to neutralize pathogens. In special cases where there is a high concentration of immunoglobulin molecules, self-aggregation can occur and the molecules undergo phase transitions. This prevents the molecules from completing their function. We used a simplified model of 2-Dimensional Y-molecules with three identical arms on a triangular lattice with 2-dimensional Grand Canonical Ensemble. The molecules were permitted to be placed, removed, rotated or moved on the lattice. Once phase coexistence was found, we used histogram reweighting and multicanonical sampling to calculate our phase diagram.

A lattice Boltzmann model with an amending function for simulating nonlinear partial differential equations

NASA Astrophysics Data System (ADS)

Chen, Lin-Jie; Ma, Chang-Feng

2010-01-01

This paper proposes a lattice Boltzmann model with an amending function for one-dimensional nonlinear partial differential equations (NPDEs) in the form ut + αuux + βunux + γuxx + δuxxx + ζuxxxx = 0. This model is different from existing models because it lets the time step be equivalent to the square of the space step and derives higher accuracy and nonlinear terms in NPDEs. With the Chapman-Enskog expansion, the governing evolution equation is recovered correctly from the continuous Boltzmann equation. The numerical results agree well with the analytical solutions.

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

Romero, V.H.; De la Rosa, E., E-mail: elder@cio.mx; Salas, P.

In this paper, we report the obtained strong broadband blue photoluminescence (PL) emission centered at 427 nm for undoped BaZrO{sub 3} observed after 266 nm excitation of submicron crystals prepared by hydrothermal/calcinations method. This emission is enhanced with the introduction of Tm{sup 3+} ions and is stronger than the characteristic PL blue emission of such lanthanide. The proposed mechanism of relaxation for host lattice emission is based on the presence of oxygen vacancies produced during the synthesis process and the charge compensation due to the difference in the electron valence between dopant and substituted ion in the host. Brilliant whitemore » light emission with a color coordinate of (x=0.29, y=0.32) was observed by combining the blue PL emission from the host with the green and red PL emission from Tb{sup 3+} and Eu{sup 3+} ions, respectively. The color coordinate can be tuned by changing the ratio between blue, green and red band by changing the concentration of lanthanides. - Graphical abstract: Strong blue emission from undoped BaZrO{sub 3} phosphor and white light emission by doping with Tb{sup 3+} (green) and Eu{sup 3+} (red) after 266 nm excitation. Highlights: Black-Right-Pointing-Pointer Blue emission from BaZrO{sub 3} phosphor. Black-Right-Pointing-Pointer Blue emission enhanced with Tm{sup 3+}. Black-Right-Pointing-Pointer White light from BaZrO{sup 3+} phosphor.« less

Structural and optical properties of Tb and Na-Tb co-doped Ca3V2O8 phosphors prepared by sol-gel process

NASA Astrophysics Data System (ADS)

Parab, Shambhu S.; Salker, A. V.

2018-01-01

A malic acid assisted sol-gel route was successfully employed to prepare two distinct series of green emitting Ca3V2O8 phosphors. In the first series, Tb was solely doped whereas in the second series Na and Tb were doped simultaneously in the Ca3V2O8 crystal lattice. X-ray diffraction studies proved the utility of adopted preparative method by confirming the monophasic formation of all compounds from both the series. Spectral analysis like Raman spectroscopy, UV-DRS were undertaken to analyse the local structure, crystallinity and absorptive characteristics. XPS validated the presence of desired oxidation states of all the elements present. Finally, photoluminescence studies were done to elucidate the scope of prepared compounds as green emitting phosphors and also to understand the effect of both doping schemes on the luminescence. Intense green emission was observed in both the cases. Tb concentration of 0.08 was found to be optimum in case of Tb singly doped compounds whereas Tb = 0.12 showed highest intensity among the Na-Tb co-doped samples. Moreover, a red shift in the excitation wavelength was observed after Na doping signifying a change in the local electronic environment which in turn has affected the luminescence pattern. Local crystallinity and vacancy concentrations were found to have a major say on the emission intensities.

Topical Review: Development of overgrown semi-polar GaN for high efficiency green/yellow emission

NASA Astrophysics Data System (ADS)

Wang, T.

2016-09-01

The most successful example of large lattice-mismatched epitaxial growth of semiconductors is the growth of III-nitrides on sapphire, leading to the award of the Nobel Prize in 2014 and great success in developing InGaN-based blue emitters. However, the majority of achievements in the field of III-nitride optoelectronics are mainly limited to polar GaN grown on c-plane (0001) sapphire. This polar orientation poses a number of fundamental issues, such as reduced quantum efficiency, efficiency droop, green and yellow gap in wavelength coverage, etc. To date, it is still a great challenge to develop longer wavelength devices such as green and yellow emitters. One clear way forward would be to grow III-nitride device structures along a semi-/non-polar direction, in particular, a semi-polar orientation, which potentially leads to both enhanced indium incorporation into GaN and reduced quantum confined Stark effects. This review presents recent progress on developing semi-polar GaN overgrowth technologies on sapphire or Si substrates, the two kinds of major substrates which are cost-effective and thus industry-compatible, and also demonstrates the latest achievements on electrically injected InGaN emitters with long emission wavelengths up to and including amber on overgrown semi-polar GaN. Finally, this review presents a summary and outlook on further developments for semi-polar GaN based optoelectronics.

Time-dependent inversions of slow slip at the Hikurangi subduction zone, New Zealand, using numerical Green's functions

NASA Astrophysics Data System (ADS)

Williams, C. A.; Wallace, L. M.; Bartlow, N. M.

2017-12-01

Slow slip events (SSEs) have been observed throughout the world, and the existence of these events has fundamentally altered our understanding of the possible ranges of slip behavior at subduction plate boundaries. In New Zealand, SSEs occur along the Hikurangi Margin, with shallower events in the north and deeper events to the south. In a recent study, Williams and Wallace (2015) found that static SSE inversions that consider elastic property variations provided significantly different results than those based on an elastic half-space. For deeper events, the heterogeneous models predicted smaller amounts of slip, while for shallower events the heterogeneous model predicted larger amounts of slip. In this study, we extend our initial work to examine the temporal variations in slip. We generate Green's functions using the PyLith finite element code (Aagaard et al., 2013) to allow consideration of elastic property variations provided by the New Zealand-wide seismic velocity model (Eberhart-Phillips et al., 2010). These Green's functions are then integrated to provide Green's functions compatible with the Network Inversion Filter (NIF, Segall and Matthews,1997; McGuire and Segall, 2003; Miyazaki et al.,2006). We examine 12 SSEs occurring along the Hikurangi Margin during 2010 and 2011, and compare the results using heterogeneous Green's functions with those of Bartlow et al. (2014), who examined the same set of SSEs with the NIF using a uniform elastic half-space model. The use of heterogeneous Green's functions should provide a more accurate picture of the slip distribution and evolution of the SSEs. This will aid in understanding the correlations between SSEs and seismicity and/or tremor and the role of SSEs in the accommodation of plate motion budgets in New Zealand.

Matter-wave propagation in optical lattices: geometrical and flat-band effects

DOE PAGES

Metcalf, Mekena; Chern, Gia-Wei; Di Ventra, Massimiliano; ...

2016-03-17

Here we report that the geometry of optical lattices can be engineered allowing the study of atomic transport along paths arranged in patterns that are otherwise difficult to probe in the solid state. A question feasible to atomic systems is related to the speed of propagation of matter-waves as a function of the lattice geometry. To address this issue, we have investigated theoretically the quantum transport of non-interacting and weakly-interacting ultracold fermionic atoms in several 2D optical lattice geometries. We find that the triangular lattice has a higher propagation velocity compared to the square lattice, and the cross-linked square latticemore » has an even faster propagation velocity. The increase results from the mixing of the momentum states which leads to different group velocities in quantum systems. Standard band theory provides an explanation and allows for a systematic way to search and design systems with controllable matter-wave propagation. Moreover, the presence of a flat band such as in a two-leg ladder geometry leads to a dynamical density discontinuity due to its localized atoms. Lastly, we discuss possible realizations of those dynamical phenomena.« less

Structural and electronic properties of the alkali metal incommensurate phases

NASA Astrophysics Data System (ADS)

Woolman, Gavin; Naden Robinson, Victor; Marqués, Miriam; Loa, Ingo; Ackland, Graeme J.; Hermann, Andreas

2018-05-01

Under pressure, the alkali elements sodium, potassium, and rubidium adopt nonperiodic structures based on two incommensurate interpenetrating lattices. While all elements form the same "host" lattice, their "guest" lattices are all distinct. The physical mechanism that stabilizes these phases is not known, and detailed calculations are challenging due to the incommensurability of the lattices. Using a series of commensurate approximant structures, we tackle this issue using density functional theory calculations. In Na and K, the calculations prove accurate enough to reproduce not only the stability of the host-guest phases, but also the complicated pressure dependence of the host-guest ratio and the two guest-lattice transitions. We find Rb-IV to be metastable at all pressures, and suggest it is a high-temperature phase. The electronic structure of these materials is unique: they exhibit two distinct, coexisting types of electride behavior, with both fully localized pseudoanions and electrons localized in 1D wells in the host lattice, leading to low conductivity. While all phases feature pseudogaps in the electronic density of states, the perturbative free-electron picture applies to Na, but not to K and Rb, due to significant d -orbital population in the latter.

Two-photon decay of the neutral pion in lattice QCD.

PubMed

Feng, Xu; Aoki, Sinya; Fukaya, Hidenori; Hashimoto, Shoji; Kaneko, Takashi; Noaki, Jun-Ichi; Shintani, Eigo

2012-11-02

We perform a nonperturbative calculation of the π(0) → γγ transition form factor and the associated decay width using lattice QCD. The amplitude for a two-photon final state, which is not an eigenstate of QCD, is extracted through a Euclidean time integral of the relevant three-point function. We utilize the all-to-all quark propagator technique to carry out this integration as well as to include the disconnected quark diagram contributions. The overlap fermion formulation is employed on the lattice to ensure exact chiral symmetry on the lattice. After examining various sources of systematic effects, except for a possible discretization effect, we obtain Γπ(0) → γγ = 7.83(31)(49) eV for the pion decay width, where the first error is statistical and the second is our estimate of the systematic error.

Decorated tensor network renormalization for lattice gauge theories and spin foam models

NASA Astrophysics Data System (ADS)

Dittrich, Bianca; Mizera, Sebastian; Steinhaus, Sebastian

2016-05-01

Tensor network techniques have proved to be powerful tools that can be employed to explore the large scale dynamics of lattice systems. Nonetheless, the redundancy of degrees of freedom in lattice gauge theories (and related models) poses a challenge for standard tensor network algorithms. We accommodate for such systems by introducing an additional structure decorating the tensor network. This allows to explicitly preserve the gauge symmetry of the system under coarse graining and straightforwardly interpret the fixed point tensors. We propose and test (for models with finite Abelian groups) a coarse graining algorithm for lattice gauge theories based on decorated tensor networks. We also point out that decorated tensor networks are applicable to other models as well, where they provide the advantage to give immediate access to certain expectation values and correlation functions.

Directed nucleation assembly of DNA tile complexes for barcode-patterned lattices

NASA Astrophysics Data System (ADS)

Yan, Hao; Labean, Thomas H.; Feng, Liping; Reif, John H.

2003-07-01

The programmed self-assembly of patterned aperiodic molecular structures is a major challenge in nanotechnology and has numerous potential applications for nanofabrication of complex structures and useful devices. Here we report the construction of an aperiodic patterned DNA lattice (barcode lattice) by a self-assembly process of directed nucleation of DNA tiles around a scaffold DNA strand. The input DNA scaffold strand, constructed by ligation of shorter synthetic oligonucleotides, provides layers of the DNA lattice with barcode patterning information represented by the presence or absence of DNA hairpin loops protruding out of the lattice plane. Self-assembly of multiple DNA tiles around the scaffold strand was shown to result in a patterned lattice containing barcode information of 01101. We have also demonstrated the reprogramming of the system to another patterning. An inverted barcode pattern of 10010 was achieved by modifying the scaffold strands and one of the strands composing each tile. A ribbon lattice, consisting of repetitions of the barcode pattern with expected periodicity, was also constructed by the addition of sticky ends. The patterning of both classes of lattices was clearly observable via atomic force microscopy. These results represent a step toward implementation of a visual readout system capable of converting information encoded on a 1D DNA strand into a 2D form readable by advanced microscopic techniques. A functioning visual output method would not only increase the readout speed of DNA-based computers, but may also find use in other sequence identification techniques such as mutation or allele mapping.

Directed nucleation assembly of DNA tile complexes for barcode-patterned lattices.

PubMed

Yan, Hao; LaBean, Thomas H; Feng, Liping; Reif, John H

2003-07-08

The programmed self-assembly of patterned aperiodic molecular structures is a major challenge in nanotechnology and has numerous potential applications for nanofabrication of complex structures and useful devices. Here we report the construction of an aperiodic patterned DNA lattice (barcode lattice) by a self-assembly process of directed nucleation of DNA tiles around a scaffold DNA strand. The input DNA scaffold strand, constructed by ligation of shorter synthetic oligonucleotides, provides layers of the DNA lattice with barcode patterning information represented by the presence or absence of DNA hairpin loops protruding out of the lattice plane. Self-assembly of multiple DNA tiles around the scaffold strand was shown to result in a patterned lattice containing barcode information of 01101. We have also demonstrated the reprogramming of the system to another patterning. An inverted barcode pattern of 10010 was achieved by modifying the scaffold strands and one of the strands composing each tile. A ribbon lattice, consisting of repetitions of the barcode pattern with expected periodicity, was also constructed by the addition of sticky ends. The patterning of both classes of lattices was clearly observable via atomic force microscopy. These results represent a step toward implementation of a visual readout system capable of converting information encoded on a 1D DNA strand into a 2D form readable by advanced microscopic techniques. A functioning visual output method would not only increase the readout speed of DNA-based computers, but may also find use in other sequence identification techniques such as mutation or allele mapping.

What is a Question?

NASA Technical Reports Server (NTRS)

Knuth, Kevin H.; Clancy, Daniel (Technical Monitor)

2002-01-01

A given question can be defined in terms of the set of statements or assertions that answer it. Application of the logic of inference to this set of assertions allows one to derive the logic of inquiry among questions. There are interesting symmetries between the logics of inference and inquiry; where probability describes the degree to which a premise implies an assertion, there exists an analogous quantity that describes the bearing or relevance that a question has on an outstanding issue. These have been extended to suggest that the logic of inquiry results in functional relationships analogous to, although more general than, those found in information theory. Employing lattice theory, I examine in greater detail the structure of the space of assertions and questions demonstrating that the symmetries between the logical relations in each of the spaces derive directly from the lattice structure. Furthermore, I show that while symmetries between the spaces exist, the two lattices are not isomorphic. The lattice of assertions is described by a Boolean lattice 2(sup N) whereas the lattice of real questions is shown to be a sublattice of the free distributive lattice FD(N) = 2(sup 2(sup N)). Thus there does not exist a one-to-one mapping of assertions to questions, there is no reflection symmetry between the two spaces, and questions in general do not possess unique complements. Last, with these lattice structures in mind, I discuss the relationship between probability, relevance and entropy.

Green synthesis of silver nanoparticles using Coffea arabica seed extract and its antibacterial activity.

PubMed

Dhand, Vivek; Soumya, L; Bharadwaj, S; Chakra, Shilpa; Bhatt, Deepika; Sreedhar, B

2016-01-01

A novel green source was opted to synthesize silver nanoparticles using dried roasted Coffea arabica seed extract. Bio-reduction of silver was complete when the mixture (AgNO3+extract) changed its color from light to dark brown. UV-vis spectroscopy result showed maximum adsorption at 459 nm, which represents the characteristic surface plasmon resonance of nanosilver. X-ray crystal analysis showed that the silver nanoparticles are highly crystalline and exhibit a cubic, face centered lattice with characteristic (111), (200), (220) and (311) orientations. Particles exhibit spherical and ellipsoidal shaped structures as observed from TEM. Composition analysis obtained from SEM-EDXA confirmed the presence of elemental signature of silver. FTIR results recorded a downward shift of absorption bands between 800-1500 cm(-1) indicting the formation of silver nanoparticles. The mean particle size investigated using DLS was found to be in between 20-30 nm respectively. Anti-bacterial activity of silver nanoparticles on E. coli and S. aureus demonstrated diminished bacterial growth with the development of well-defined inhibition zones. Copyright © 2015 Elsevier B.V. All rights reserved.

Structural characterization of mesoporous magnetite nanoparticles synthesized using the leaf extract of Calliandra haematocephala and their photocatalytic degradation of malachite green dye

NASA Astrophysics Data System (ADS)

Sirdeshpande, Karthikey Devadatta; Sridhar, Anushka; Cholkar, Kedar Mohan; Selvaraj, Raja

2018-03-01

A simple method for the synthesis of magnetite nanoparticles using the leaf extract of Calliandra haematocephala has been developed. UV-Vis spectrum showed a characteristic strong absorption band. SEM image revealed the bead-like spherical nanoparticles. EDS showed the prominent peaks for elemental iron and oxygen. PXRD patterns confirmed the crystalline nature and the average crystallite size of 7.45 nm. In addition, the lattice parameter value was calculated to be 8.413 Å, close to Fe3O4 nanoparticles. BET analysis disclosed the total specific surface area of the nanoparticles as 63.89 m2/g and the mesoporous structure of the nanoparticles with a pore radius of 34.18 Å. FTIR studies showed the specific bands at 599.82 and 472.53 cm-1, typical for Fe3O4 nanoparticles. The photocatalytic efficacy of the nanoparticles was demonstrated against the degradation of malachite green dye under sunlight irradiation and the photocatalytic degradation constant was calculated as 0.0621 min-1.