Spectral theory of infinite-area hyperbolic surfaces
Borthwick, David
2016-01-01
This text introduces geometric spectral theory in the context of infinite-area Riemann surfaces, providing a comprehensive account of the most recent developments in the field. For the second edition the context has been extended to general surfaces with hyperbolic ends, which provides a natural setting for development of the spectral theory while still keeping technical difficulties to a minimum. All of the material from the first edition is included and updated, and new sections have been added. Topics covered include an introduction to the geometry of hyperbolic surfaces, analysis of the resolvent of the Laplacian, scattering theory, resonances and scattering poles, the Selberg zeta function, the Poisson formula, distribution of resonances, the inverse scattering problem, Patterson-Sullivan theory, and the dynamical approach to the zeta function. The new sections cover the latest developments in the field, including the spectral gap, resonance asymptotics near the critical line, and sharp geometric constan...
Introduction to spectral theory
Levitan, B M
1975-01-01
This monograph is devoted to the spectral theory of the Sturm- Liouville operator and to the spectral theory of the Dirac system. In addition, some results are given for nth order ordinary differential operators. Those parts of this book which concern nth order operators can serve as simply an introduction to this domain, which at the present time has already had time to become very broad. For the convenience of the reader who is not familar with abstract spectral theory, the authors have inserted a chapter (Chapter 13) in which they discuss this theory, concisely and in the main without proofs, and indicate various connections with the spectral theory of differential operators.
Spectral Theory of Chemical Bonding
National Research Council Canada - National Science Library
Langhoff, P. W; Boatz, J. A; Hinde, R. J; Sheehy, J. A
2004-01-01
.... Wave function antisymmetry in the aggregate atomic spectral-product basis is enforced by unitary transformation performed subsequent to formation of the Hamiltonian matrix, greatly simplifying its construction...
Intermediate spectral theory and quantum dynamics
de Oliveira, Cesar R
2008-01-01
The spectral theory of linear operators plays a key role in the mathematical formulation of quantum theory. Furthermore, such a rigorous mathematical foundation leads to a more profound insight into the nature of quantum mechanics. This textbook provides a concise and comprehensible introduction to the spectral theory of (unbounded) self-adjoint operators and its application in quantum dynamics. The book places emphasis on the symbiotic relationship of these two domains by (1) presenting the basic mathematics of nonrelativistic quantum mechanics of one particle, i.e., developing the spectral theory of self-adjoint operators in infinite-dimensional Hilbert spaces from the beginning, and (2) giving an overview of many of the basic functional aspects of quantum theory, from its physical principles to the mathematical models. The book is intended for graduate (or advanced undergraduate) students and researchers interested in mathematical physics. It starts with linear operator theory, spectral questions and self-...
Spectral Theory of Operators on Hilbert Spaces
Kubrusly, Carlos S
2012-01-01
This work is a concise introduction to spectral theory of Hilbert space operators. Its emphasis is on recent aspects of theory and detailed proofs, with the primary goal of offering a modern introductory textbook for a first graduate course in the subject. The coverage of topics is thorough, as the book explores various delicate points and hidden features often left untreated. Spectral Theory of Operators on Hilbert Space is addressed to an interdisciplinary audience of graduate students in mathematics, statistics, economics, engineering, and physics. It will also be useful to working mathemat
Theory of atomic spectral emission intensity
International Nuclear Information System (INIS)
Yngstroem, S.
1989-02-01
The theoretical derivation of a new spectral line intensity formula for atomic radiative emission is presented. The theory is based on first principles of quantum physics and statistical physics. It is argued that the formulation of the theory provides a very good example of the manner in which quantum logic transforms into common sense logic. The theory is strongly supported by experimental evidence. (author) (16 refs.)
Learning theory of distributed spectral algorithms
International Nuclear Information System (INIS)
Guo, Zheng-Chu; Lin, Shao-Bo; Zhou, Ding-Xuan
2017-01-01
Spectral algorithms have been widely used and studied in learning theory and inverse problems. This paper is concerned with distributed spectral algorithms, for handling big data, based on a divide-and-conquer approach. We present a learning theory for these distributed kernel-based learning algorithms in a regression framework including nice error bounds and optimal minimax learning rates achieved by means of a novel integral operator approach and a second order decomposition of inverse operators. Our quantitative estimates are given in terms of regularity of the regression function, effective dimension of the reproducing kernel Hilbert space, and qualification of the filter function of the spectral algorithm. They do not need any eigenfunction or noise conditions and are better than the existing results even for the classical family of spectral algorithms. (paper)
Normal form theory and spectral sequences
Sanders, Jan A.
2003-01-01
The concept of unique normal form is formulated in terms of a spectral sequence. As an illustration of this technique some results of Baider and Churchill concerning the normal form of the anharmonic oscillator are reproduced. The aim of this paper is to show that spectral sequences give us a natural framework in which to formulate normal form theory. © 2003 Elsevier Science (USA). All rights reserved.
Functional analysis, spectral theory, and applications
Einsiedler, Manfred
2017-01-01
This textbook provides a careful treatment of functional analysis and some of its applications in analysis, number theory, and ergodic theory. In addition to discussing core material in functional analysis, the authors cover more recent and advanced topics, including Weyl’s law for eigenfunctions of the Laplace operator, amenability and property (T), the measurable functional calculus, spectral theory for unbounded operators, and an account of Tao’s approach to the prime number theorem using Banach algebras. The book further contains numerous examples and exercises, making it suitable for both lecture courses and self-study. Functional Analysis, Spectral Theory, and Applications is aimed at postgraduate and advanced undergraduate students with some background in analysis and algebra, but will also appeal to everyone with an interest in seeing how functional analysis can be applied to other parts of mathematics.
Spectral theory and nonlinear functional analysis
Lopez-Gomez, Julian
2001-01-01
This Research Note addresses several pivotal problems in spectral theory and nonlinear functional analysis in connection with the analysis of the structure of the set of zeroes of a general class of nonlinear operators. It features the construction of an optimal algebraic/analytic invariant for calculating the Leray-Schauder degree, new methods for solving nonlinear equations in Banach spaces, and general properties of components of solutions sets presented with minimal use of topological tools. The author also gives several applications of the abstract theory to reaction diffusion equations and systems.The results presented cover a thirty-year period and include recent, unpublished findings of the author and his coworkers. Appealing to a broad audience, Spectral Theory and Nonlinear Functional Analysis contains many important contributions to linear algebra, linear and nonlinear functional analysis, and topology and opens the door for further advances.
Development of a theory of the spectral reflectance of minerals, part 4
Aronson, J. R.; Emslie, A. G.; Smith, E. M.
1972-01-01
A theory of the spectral reflectance or emittance of particulate minerals was developed. The theory is expected to prove invaluable in the interpretation of the remote infrared spectra of planetary surfaces.
Theory of atomic spectral emission intensity
Yngström, Sten
1994-07-01
The theoretical derivation of a new spectral line intensity formula for atomic radiative emission is presented. The theory is based on first principles of quantum physics, electrodynamics, and statistical physics. Quantum rules lead to revision of the conventional principle of local thermal equilibrium of matter and radiation. Study of electrodynamics suggests absence of spectral emission from fractions of the numbers of atoms and ions in a plasma due to radiative inhibition caused by electromagnetic force fields. Statistical probability methods are extended by the statement: A macroscopic physical system develops in the most probable of all conceivable ways consistent with the constraining conditions for the system. The crucial role of statistical physics in transforming quantum logic into common sense logic is stressed. The theory is strongly supported by experimental evidence.
Information theory, spectral geometry, and quantum gravity.
Kempf, Achim; Martin, Robert
2008-01-18
We show that there exists a deep link between the two disciplines of information theory and spectral geometry. This allows us to obtain new results on a well-known quantum gravity motivated natural ultraviolet cutoff which describes an upper bound on the spatial density of information. Concretely, we show that, together with an infrared cutoff, this natural ultraviolet cutoff beautifully reduces the path integral of quantum field theory on curved space to a finite number of ordinary integrations. We then show, in particular, that the subsequent removal of the infrared cutoff is safe.
Spectral theories for linear differential equations
International Nuclear Information System (INIS)
Sell, G.R.
1976-01-01
The use of spectral analysis in the study of linear differential equations with constant coefficients is not only a fundamental technique but also leads to far-reaching consequences in describing the qualitative behaviour of the solutions. The spectral analysis, via the Jordan canonical form, will not only lead to a representation theorem for a basis of solutions, but will also give a rather precise statement of the (exponential) growth rates of various solutions. Various attempts have been made to extend this analysis to linear differential equations with time-varying coefficients. The most complete such extensions is the Floquet theory for equations with periodic coefficients. For time-varying linear differential equations with aperiodic coefficients several authors have attempted to ''extend'' the Foquet theory. The precise meaning of such an extension is itself a problem, and we present here several attempts in this direction that are related to the general problem of extending the spectral analysis of equations with constant coefficients. The main purpose of this paper is to introduce some problems of current research. The primary problem we shall examine occurs in the context of linear differential equations with almost periodic coefficients. We call it ''the Floquet problem''. (author)
Spectral emissivity of surface blackbody calibrators
DEFF Research Database (Denmark)
Clausen, Sønnik
2007-01-01
The normal spectral emissivity of commercial infrared calibrators is compared with measurements of anodized aluminum samples and grooved aluminum surfaces coated with Pyromark. Measurements performed by FTIR spectroscopy in the wavelength interval from 2 to 20 mu m and at temperatures between 5...
Infrared spectral reflectances of asteroid surfaces
Larson, H. P.; Veeder, G. J.
1979-01-01
This review compares the types of compositional information produced by three complementary techniques used in infrared observations of asteroid surfaces: broadband JHKL photometry, narrow band photometry, and multiplex spectroscopy. The high information content of these infrared observations permits definitive interpretations of asteroid surface compositions in terms of the major meteoritic minerals (olivine, pyroxene, plagioclase feldspar, hydrous silicates, and metallic Ni-Fe). These studies emphasize the individuality of asteroid surface compositions, the inadequacy of simple comparisons with spectra of meteorites, and the need to coordinate spectral measurements of all types to optimize diagnostic capabilities.
Spectral theory and quotients in Von Neumann algebras | West ...
African Journals Online (AJOL)
In this note we consider to what extent the functional calculus and the spectral theory in von Neumann algebras are preserved by the taking of quotients relative to two-sided ideals of the von Neumann algebra. Keywords:von Neumann algebra, functional calculus, spectral theory, quotient algebras. Quaestiones ...
Spectral analysis and filter theory in applied geophysics
Buttkus, Burkhard
2000-01-01
This book is intended to be an introduction to the fundamentals and methods of spectral analysis and filter theory and their appli cations in geophysics. The principles and theoretical basis of the various methods are described, their efficiency and effectiveness eval uated, and instructions provided for their practical application. Be sides the conventional methods, newer methods arediscussed, such as the spectral analysis ofrandom processes by fitting models to the ob served data, maximum-entropy spectral analysis and maximum-like lihood spectral analysis, the Wiener and Kalman filtering methods, homomorphic deconvolution, and adaptive methods for nonstation ary processes. Multidimensional spectral analysis and filtering, as well as multichannel filters, are given extensive treatment. The book provides a survey of the state-of-the-art of spectral analysis and fil ter theory. The importance and possibilities ofspectral analysis and filter theory in geophysics for data acquisition, processing an...
SURFACE ALBEDO AND SPECTRAL VARIABILITY OF CERES
Energy Technology Data Exchange (ETDEWEB)
Li, Jian-Yang; Reddy, Vishnu; Corre, Lucille Le; Sykes, Mark V.; Prettyman, Thomas H. [Planetary Science Institute, 1700 E. Ft. Lowell Road, Suite 106, Tucson, AZ 85719 (United States); Nathues, Andreas; Hoffmann, Martin; Schaefer, Michael [Max Planck Institute for Solar System Research, Göttingen (Germany); Izawa, Matthew R. M.; Cloutis, Edward A. [University of Winnipeg, Winnipeg, Manitoba (Canada); Carsenty, Uri; Jaumann, Ralf; Krohn, Katrin; Mottola, Stefano; Schröder, Stefan E. [German Aerospace Center (DLR), Institute of Planetary Research, Berlin (Germany); Castillo-Rogez, Julie C. [Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109 (United States); Schenk, Paul [Lunar and Planetary Institute, Houston, TX 77058 (United States); Williams, David A. [School of Earth and Space Exploration, Arizona State University, Tempe, AZ 85287 (United States); Smith, David E. [Solar System Exploration Division, NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Zuber, Maria T. [Department of Earth, Atmospheric and Planetary Sciences, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); and others
2016-02-01
Previous observations suggested that Ceres has active, but possibly sporadic, water outgassing as well as possibly varying spectral characteristics over a timescale of months. We used all available data of Ceres collected in the past three decades from the ground and the Hubble Space Telescope, as well as the newly acquired images by the Dawn Framing Camera, to search for spectral and albedo variability on Ceres, on both a global scale and in local regions, particularly the bright spots inside the Occator crater, over timescales of a few months to decades. Our analysis has placed an upper limit on the possible temporal albedo variation on Ceres. Sporadic water vapor venting, or any possibly ongoing activity on Ceres, is not significant enough to change the albedo or the area of the bright features in the Occator crater by >15%, or the global albedo by >3% over the various timescales that we searched. Recently reported spectral slope variations can be explained by changing Sun–Ceres–Earth geometry. The active area on Ceres is less than 1 km{sup 2}, too small to cause global albedo and spectral variations detectable in our data. Impact ejecta due to impacting projectiles of tens of meters in size like those known to cause observable changes to the surface albedo on Asteroid Scheila cannot cause detectable albedo change on Ceres due to its relatively large size and strong gravity. The water vapor activity on Ceres is independent of Ceres’ heliocentric distance, ruling out the possibility of the comet-like sublimation process as a possible mechanism driving the activity.
The structure of spectral problems and geometry: hyperbolic surfaces in E sup 3
Cieslinski, J L
2003-01-01
Working in the framework of Sym's soliton surfaces approach we point out that some simple assumptions about the structure of linear (spectral) problems of the theory of solitons lead uniquely to the geometry of some special immersions. In this paper we consider general su(2) spectral problems. Under some very weak assumptions they turn out to be associated with hyperbolic surfaces (surfaces of negative Gaussian curvature) immersed in three-dimensional Euclidean space, and especially with the so-called Bianchi surfaces.
Development of a theory of the spectral reflectance of minerals, part 3
Aronson, J. R.; Emslie, A. G.; Roach, L. H.; Smith, E. M.; Vonthuena, P. C.
1972-01-01
Significant refinements were made in the theory of the diffuse reflectance of particulate media. The theory predicts the opposite trends of reflectance with particle size in regions of the spectrum in which the particles are semi-transparent and those in which they are opaque. Enhanced absorption caused by wave-optical effects of small surface asperities and edges was used to improve the theory. The same mechanism remedies the theory to account for the data in spectral regions of anomalous dispersion.
Introduction to Hilbert space and the theory of spectral multiplicity
Halmos, Paul R
2017-01-01
Concise introductory treatment consists of three chapters: The Geometry of Hilbert Space, The Algebra of Operators, and The Analysis of Spectral Measures. A background in measure theory is the sole prerequisite. 1957 edition.
Spectral theorem in noncommutative field theories: Jacobi dynamics
International Nuclear Information System (INIS)
Géré, Antoine; Wallet, Jean-Christophe
2015-01-01
Jacobi operators appear as kinetic operators of several classes of noncommutative field theories (NCFT) considered recently. This paper deals with the case of bounded Jacobi operators. A set of tools mainly issued from operator and spectral theory is given in a way applicable to the study of NCFT. As an illustration, this is applied to a gauge-fixed version of the induced gauge theory on the Moyal plane expanded around a symmetric vacuum. The characterization of the spectrum of the kinetic operator is given, showing a behavior somewhat similar to a massless theory. An attempt to characterize the noncommutative geometry related to the gauge fixed action is presented. Using a Dirac operator obtained from the kinetic operator, it is shown that one can construct an even, regular, weakly real spectral triple. This spectral triple does not define a noncommutative metric space for the Connes spectral distance. (paper)
Spectral theory and nonlinear analysis with applications to spatial ecology
Cano-Casanova, S; Mora-Corral , C
2005-01-01
This volume details some of the latest advances in spectral theory and nonlinear analysis through various cutting-edge theories on algebraic multiplicities, global bifurcation theory, non-linear Schrödinger equations, non-linear boundary value problems, large solutions, metasolutions, dynamical systems, and applications to spatial ecology. The main scope of the book is bringing together a series of topics that have evolved separately during the last decades around the common denominator of spectral theory and nonlinear analysis - from the most abstract developments up to the most concrete applications to population dynamics and socio-biology - in an effort to fill the existing gaps between these fields.
Martins, Cyril; Lenz, Benjamin; Perfetti, Luca; Brouet, Veronique; Bertran, François; Biermann, Silke
2018-03-01
We address the role of nonlocal Coulomb correlations and short-range magnetic fluctuations in the high-temperature phase of Sr2IrO4 within state-of-the-art spectroscopic and first-principles theoretical methods. Introducing an "oriented-cluster dynamical mean-field scheme", we compute momentum-resolved spectral functions, which we find to be in excellent agreement with angle-resolved photoemission spectra. We show that while short-range antiferromagnetic fluctuations are crucial to accounting for the electronic properties of Sr2IrO4 even in the high-temperature paramagnetic phase, long-range magnetic order is not a necessary ingredient of the insulating state. Upon doping, an exotic metallic state is generated, exhibiting cuprate-like pseudo-gap spectral properties, for which we propose a surprisingly simple theoretical mechanism.
Survey of random surface theory
International Nuclear Information System (INIS)
Froehlich, J.
1985-01-01
The author describes some recent results in random surface theory. Attention is focused on those developments which are relevant for a quantum theory of strings. Some general remarks on the status of mathematical quantum field theory are included at the beginning. (orig.)
Surface chemistry theory and applications
Bikerman, J J
2013-01-01
Surface Chemistry Theory and Applications focuses on liquid-gas, liquid-liquid, solid-gas, solid-liquid, and solid-solid surfaces. The book first offers information on liquid-gas surfaces, including surface tension, measurement of surface tension, rate of capillarity rise, capillary attraction, bubble pressure and pore size, and surface tension and temperature. The text then ponders on liquid-liquid and solid-gas surfaces. Discussions focus on surface energy of solids, surface roughness and cleanness, adsorption of gases and vapors, adsorption hysteresis, interfacial tension, and interfacial t
Introduction to the spectral theory of polynomial operator pencils
Markus, A S
1988-01-01
This monograph contains an exposition of the foundations of the spectral theory of polynomial operator pencils acting in a Hilbert space. Spectral problems for polynomial pencils have attracted a steady interest in the last 35 years, mainly because they arise naturally in such diverse areas of mathematical physics as differential equations and boundary value problems, controllable systems, the theory of oscillations and waves, elasticity theory, and hydromechanics. In this book, the author devotes most of his attention to the fundamental results of Keldysh on multiple completeness of the eigenvectors and associate vectors of a pencil, and on the asymptotic behavior of its eigenvalues and generalizations of these results. The author also presents various theorems on spectral factorization of pencils which grew out of known results of M. G. Kreibreven and Heinz Langer. A large portion of the book involves the theory of selfadjoint pencils, an area having numerous applications. Intended for mathematicians, resea...
Spectral methods in quantum field theory
International Nuclear Information System (INIS)
Graham, Noah; Quandt, Markus; Weigel, Herbert
2009-01-01
This concise text introduces techniques from quantum mechanics, especially scattering theory, to compute the effects of an external background on a quantum field in general, and on the properties of the quantum vacuum in particular. This approach can be succesfully used in an increasingly large number of situations, ranging from the study of solitons in field theory and cosmology to the determination of Casimir forces in nano-technology. The method introduced and applied in this book is shown to give an unambiguous connection to perturbation theory, implementing standard renormalization conditions even for non-perturbative backgrounds. It both gives new theoretical insights, for example illuminating longstanding questions regarding Casimir stresses, and also provides an efficient analytic and numerical tool well suited to practical calculations. Last but not least, it elucidates in a concrete context many of the subtleties of quantum field theory, such as divergences, regularization and renormalization, by connecting them to more familiar results in quantum mechanics. While addressed primarily at young researchers entering the field and nonspecialist researchers with backgrounds in theoretical and mathematical physics, introductory chapters on the theoretical aspects of the method make the book self-contained and thus suitable for advanced graduate students. (orig.)
Surface electrostatics: theory and computations
Chatzigeorgiou, G.; Javili, A.; Steinmann, P.
2014-01-01
are also expressed in a consistent manner. The theory is accompanied by numerical examples on porous materials using the finite-element method, where the influence of the surface electric permittivity on the electric displacement, the polarization stress
Nuclear properties with realistic Hamiltonians through spectral distribution theory
International Nuclear Information System (INIS)
Vary, J.P.; Belehrad, R.; Dalton, B.J.
1979-01-01
Motivated by the need of non-perturbative methods for utilizing realistic nuclear Hamiltonians H, the authors use spectral distribution theory, based on calculated moments of H, to obtain specific bulk and valence properties of finite nuclei. The primary emphasis here is to present results for the binding energies of nuclei obtained with and without an assumed core. (Auth.)
Modern quantum kinetic theory and spectral line shapes
International Nuclear Information System (INIS)
Monchick, L.
1991-01-01
The modern quantum kinetic theory of spectral line shapes is outlined and a typical calculation of a Raman scattered line shape described. The distinguishing feature of this calculation is that it was completely ab initio and therefore constituted a test of modern quantum kinetic theory, the state of the art in computing molecular-scattering cross sections, and novel methods of solving kinetic equations. The computation employed a large assortment of tools: group theory, finite-element methods, classic methods of solving coupled sets of ordinary differential equations, graph methods of combining angular momenta, and matrix methods of solving integral equations. Agreement with experimental results was excellent. 13 refs
Spectral function from Reduced Density Matrix Functional Theory
Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia
2015-03-01
In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.
Spectral theory of linear operators and spectral systems in Banach algebras
Müller, Vladimir
2003-01-01
This book is dedicated to the spectral theory of linear operators on Banach spaces and of elements in Banach algebras. It presents a survey of results concerning various types of spectra, both of single and n-tuples of elements. Typical examples are the one-sided spectra, the approximate point, essential, local and Taylor spectrum, and their variants. The theory is presented in a unified, axiomatic and elementary way. Many results appear here for the first time in a monograph. The material is self-contained. Only a basic knowledge of functional analysis, topology, and complex analysis is assumed. The monograph should appeal both to students who would like to learn about spectral theory and to experts in the field. It can also serve as a reference book. The present second edition contains a number of new results, in particular, concerning orbits and their relations to the invariant subspace problem. This book is dedicated to the spectral theory of linear operators on Banach spaces and of elements in Banach alg...
Orthogonal polynomials on the unit circle part 2 spectral theory
Simon, Barry
2013-01-01
This two-part book is a comprehensive overview of the theory of probability measures on the unit circle, viewed especially in terms of the orthogonal polynomials defined by those measures. A major theme involves the connections between the Verblunsky coefficients (the coefficients of the recurrence equation for the orthogonal polynomials) and the measures, an analog of the spectral theory of one-dimensional Schrödinger operators. Among the topics discussed along the way are the asymptotics of Toeplitz determinants (Szegő's theorems), limit theorems for the density of the zeros of orthogonal po
Neutronics equations: Positiveness; compactness; spectral theory; time asymptotic behavior
International Nuclear Information System (INIS)
Mokhtar-Kharroubi, M.
1987-12-01
Neutronics equations are studied: the continuous model (with and without delayed neutrons) and the multigroup model. Asymptotic descriptions of these equations (t→+∞) are obtained, either by the Dunford method or by using semigroup perturbation techniques, after deriving the spectral theory for the equations. Compactness problems are reviewed, and a general theory of compact injection in neutronic functional space is derived. The effects of positiveness in neutronics are analyzed: the irreducibility of the transport semigroup, and the properties of the main eigenvalue (existence, nonexistence, frame, strict dominance, strict monotony in relation to all the parameters). A class of transport operators whose real spectrum can be completely described is shown [fr
Surface electrostatics: theory and computations
Chatzigeorgiou, G.
2014-02-05
The objective of this work is to study the electrostatic response of materials accounting for boundary surfaces with their own (electrostatic) constitutive behaviour. The electric response of materials with (electrostatic) energetic boundary surfaces (surfaces that possess material properties and constitutive structures different from those of the bulk) is formulated in a consistent manner using a variational framework. The forces and moments that appear due to bulk and surface electric fields are also expressed in a consistent manner. The theory is accompanied by numerical examples on porous materials using the finite-element method, where the influence of the surface electric permittivity on the electric displacement, the polarization stress and the Maxwell stress is examined.
Surface spectral emissivity derived from MODIS data
Chen, Yan; Sun-Mack, Sunny; Minnis, Patrick; Smith, William L.; Young, David F.
2003-04-01
Surface emissivity is essential for many remote sensing applications including the retrieval of the surface skin temperature from satellite-based infrared measurements, determining thresholds for cloud detection and for estimating the emission of longwave radiation from the surface, an important component of the energy budget of the surface-atmosphere interface. In this paper, data from the Terra MODIS (MODerate-resolution Imaging Spectroradiometer) taken at 3.7, 8.5, 10.8, 12.0 micron are used to simultaneously derive the skin temperature and the surface emissivities at the same wavelengths. The methodology uses separate measurements of the clear-sky temperatures that are determined by the CERES (Clouds and Earth's Radiant Energy System) scene classification in each channel during the daytime and at night. The relationships between the various channels at night are used during the day when solar reflectance affects the 3.7 micron data. A set of simultaneous equations is then solved to derive the emissivities. Global results are derived from MODIS. Numerical weather analyses are used to provide soundings for correcting the observed radiances for atmospheric absorption. These results are verified and will be available for remote sensing applications.
Spectral Signatures of Surface Materials in Pig Buildings
DEFF Research Database (Denmark)
Zhang, GuoQiang; Strøm, Jan; Blanke, Mogens
2006-01-01
. In this study, the optical properties of different types of surfaces to be cleaned and the dirt found in finishing pig units were investigated in the visual and the near infrared (VIS-NIR) optical range. Four types of commonly used materials in pig buildings, i.e. concrete, plastic, wood and steel were applied...... and after high-pressure water cleaning. The spectral signatures of the surface materials and dirt attached to the surfaces showed that it is possible to make discrimination and hence to classify areas that are visually clean. When spectral bands 450, 600, 700 and 800 nm are chosen, there are at least two...
Nonautonomous linear Hamiltonian systems oscillation, spectral theory and control
Johnson, Russell; Novo, Sylvia; Núñez, Carmen; Fabbri, Roberta
2016-01-01
This monograph contains an in-depth analysis of the dynamics given by a linear Hamiltonian system of general dimension with nonautonomous bounded and uniformly continuous coefficients, without other initial assumptions on time-recurrence. Particular attention is given to the oscillation properties of the solutions as well as to a spectral theory appropriate for such systems. The book contains extensions of results which are well known when the coefficients are autonomous or periodic, as well as in the nonautonomous two-dimensional case. However, a substantial part of the theory presented here is new even in those much simpler situations. The authors make systematic use of basic facts concerning Lagrange planes and symplectic matrices, and apply some fundamental methods of topological dynamics and ergodic theory. Among the tools used in the analysis, which include Lyapunov exponents, Weyl matrices, exponential dichotomy, and weak disconjugacy, a fundamental role is played by the rotation number for linear Hami...
Airborne spectral measurements of surface anisotropy during SCAR-B
Tsay, Si-Chee; King, Michael D.; Arnold, G. Thomas; Li, Jason Y.
1998-12-01
During the Smoke, Clouds, and Radiation-Brazil (SCAR-B) deployment, angular distributions of spectral reflectance for vegetated surfaces and smoke layers were measured using the scanning cloud absorption radiometer (CAR) mounted on the University of Washington C-131A research aircraft. The CAR contains 13 narrowband spectral channels between 0.3 and 2.3 μm with a 190° scan aperture (5° before zenith to 5° past nadir) and 1° instantaneous field of view. The bidirectional reflectance is obtained by flying a clockwise circular orbit above the surface, resulting in a ground track ˜3 km in diameter within about 2 min. Although the CAR measurements are contaminated by minor atmospheric effects, results show distinct spectral characteristics for various types of surfaces. Spectral bidirectional reflectances of three simple and well-defined surfaces are presented: cerrado (August 18, 1995) and dense forest (August 25, 1995), both measured in Brazil under nearly clear-sky conditions, and thick smoke layers over dense forest (September 6 and 11, 1995). The bidirectional reflectances of cerrado and dense forest revealed fairly symmetric patterns along the principal plane, with varying maximal strengths and widths spectrally in the backscattering direction. In the shortwave-infrared region the aerosol effect is very small due to low spectral optical depth. Also, these backscattering maxima can be seen on the bidirectional reflectance of smoke layer over dense forest. These detailed measurements of the angular distribution of spectral reflectance can be parameterized by a few independent variables and utilized to retrieve either surface characteristics or aerosol microphysical and optical properties (e.g., size distribution and single-scattering parameters), if proper physical and radiation models are used. The spectral-hemispherical albedo of these surfaces is obtained directly by integrating all angular measurements and is compared with the measured nadir reflectance
Titanium-based spectrally selective surfaces for solar thermal systems
Energy Technology Data Exchange (ETDEWEB)
Wilson, A D; Holmes, J P
1983-10-01
A study of spectrally selective surfaces based on anodic oxide films on titanium is presented. These surfaces have low values of solar absorptance, 0.77, due to the nonideal optical properties of the anodic TiO2 for antireflection of titanium. A simple chemical etching process is described which gives a textured surface with dimensions similar to the wavelengths of solar radiation, leading to spectral selectivity. The performance of this dark-etched surface can be further improved by anodising, and optimum absorbers have been produced with alpha(s) 0.935 and hemispherical emittances (400 K) 0.23. The surface texturing effects a significant improvement in alpha(s) at oblique incidence.
Asymptotic solutions and spectral theory of linear wave equations
International Nuclear Information System (INIS)
Adam, J.A.
1982-01-01
This review contains two closely related strands. Firstly the asymptotic solution of systems of linear partial differential equations is discussed, with particular reference to Lighthill's method for obtaining the asymptotic functional form of the solution of a scalar wave equation with constant coefficients. Many of the applications of this technique are highlighted. Secondly, the methods and applications of the theory of the reduced (one-dimensional) wave equation - particularly spectral theory - are discussed. While the breadth of application and power of the techniques is emphasised throughout, the opportunity is taken to present to a wider readership, developments of the methods which have occured in some aspects of astrophysical (particularly solar) and geophysical fluid dynamics. It is believed that the topics contained herein may be of relevance to the applied mathematician or theoretical physicist interest in problems of linear wave propagation in these areas. (orig./HSI)
Application of spectral distributions in effective interaction theory
International Nuclear Information System (INIS)
Chang, B.D.
1980-01-01
The calculation of observable quantities in a large many-particle space is very complicated and often impractical. In effective interaction theory, to simplify the calculation, the full many-particle space is truncated to a small, manageable model space and the operators associated with the observables are renormalized to accommodate the truncation effects. The operator that has been most extensively studied for renormalization is the Hamiltonian. The renormalized Hamiltonian, often called the effective Hamiltonian, can be defined such that it not only gives the eigenvalues, but also the projections of the full-space (true) eigen-functions onto the model space. These projected wave functions then provide a convenient basis for renormalization of other operators. The usual framework for renormalization is perturbation theory. Unfortunately, the conventional perturbation series for effective Hamiltonians have problems with convergence and their high order terms (especially 4th or higher) are also difficult to calculate. The characteristics of spectral distributions can be helptul in determining the model space and calculating the effective Hamiltonian. In this talk applications of spectral distributions are discussed in the following areas: (1) truncation of many particle spaces by selection of configurations; (2) orthogonal polynomial expansions for the effective Hamiltonian; and (3) establishing new criteria for the effective Hamiltonian
Phase spectral composition of wind generated ocean surface waves
Digital Repository Service at National Institute of Oceanography (India)
Varkey, M.J.
A study of the composition of the phase spectra of wind generated ocean surface waves is carried out using wave records collected employing a ship borne wave recorder. It is found that the raw phase spectral estimates could be fitted by the Uniform...
Nonlinear spectral mixing theory to model multispectral signatures
Energy Technology Data Exchange (ETDEWEB)
Borel, C.C. [Los Alamos National Lab., NM (United States). Astrophysics and Radiation Measurements Group
1996-02-01
Nonlinear spectral mixing occurs due to multiple reflections and transmissions between discrete surfaces, e.g. leaves or facets of a rough surface. The radiosity method is an energy conserving computational method used in thermal engineering and it models nonlinear spectral mixing realistically and accurately. In contrast to the radiative transfer method the radiosity method takes into account the discreteness of the scattering surfaces (e.g. exact location, orientation and shape) such as leaves and includes mutual shading between them. An analytic radiosity-based scattering model for vegetation was developed and used to compute vegetation indices for various configurations. The leaf reflectance and transmittance was modeled using the PROSPECT model for various amounts of water, chlorophyll and variable leaf structure. The soil background was modeled using SOILSPEC with a linear mixture of reflectances of sand, clay and peat. A neural network and a geometry based retrieval scheme were used to retrieve leaf area index and chlorophyll concentration for dense canopies. Only simulated canopy reflectances in the 6 visible through short wave IR Landsat TM channels were used. The authors used an empirical function to compute the signal-to-noise ratio of a retrieved quantity.
Near-Field Spectral Effects due to Electromagnetic Surface Excitations
Shchegrov , Andrei ,; Joulain , Karl; Carminati , Rémi; Greffet , Jean-Jacques
2000-01-01
International audience; We demonstrate theoretically that the spectra of electromagnetic emission of surface systems can display remarkable differences in the near and the far zones. The spectral changes occur due to the loss of evanescent modes and are especially pronounced for systems which support surface waves. PACS numbers: 78.20. – e, 05.40. – a, 44.40. + a, 87.64.Xx Spectroscopy of electromagnetic radiation is perhaps the most powerful exploration tool employed in natural sciences: ast...
International Nuclear Information System (INIS)
Moore, Travis J.; Jones, Matthew R.; Tree, Dale R.; Daniel Maynes, R.; Baxter, Larry L.
2011-01-01
An experimental procedure has been developed to make spectral emittance and temperature measurements. The spectral emittance of an object is calculated using measurements of the spectral emissive power and of the surface temperature of the object obtained using a Fourier transform infrared (FTIR) spectrometer. A calibration procedure is described in detail which accounts for the temperature dependence of the detector. The methods used to extract the spectral emissive power and surface temperature from measured infrared spectra were validated using a blackbody radiator at known temperatures. The average error in the measured spectral emittance was 2.1% and the average difference between the temperature inferred from the recorded spectra and the temperature indicated on the blackbody radiator was 1.2%. The method was used to measure the spectral emittance of oxidized copper at various temperatures.
Some rigorous results concerning spectral theory for ideal MHD
International Nuclear Information System (INIS)
Laurence, P.
1986-01-01
Spectral theory for linear ideal MHD is laid on a firm foundation by defining appropriate function spaces for the operators associated with both the first- and second-order (in time and space) partial differential operators. Thus, it is rigorously established that a self-adjoint extension of F(xi) exists. It is shown that the operator L associated with the first-order formulation satisfies the conditions of the Hille--Yosida theorem. A foundation is laid thereby within which the domains associated with the first- and second-order formulations can be compared. This allows future work in a rigorous setting that will clarify the differences (in the two formulations) between the structure of the generalized eigenspaces corresponding to the marginal point of the spectrum ω = 0
Some rigorous results concerning spectral theory for ideal MHD
International Nuclear Information System (INIS)
Laurence, P.
1985-05-01
Spectral theory for linear ideal MHD is laid on a firm foundation by defining appropriate function spaces for the operators associated with both the first and second order (in time and space) partial differential operators. Thus, it is rigorously established that a self-adjoint extension of F(xi) exists. It is shown that the operator L associated with the first order formulation satisfies the conditions of the Hille-Yosida theorem. A foundation is laid thereby within which the domains associated with the first and second order formulations can be compared. This allows future work in a rigorous setting that will clarify the differences (in the two formulations) between the structure of the generalized eigenspaces corresponding to the marginal point of the spectrum ω = 0
Power Spectral Density Evaluation of Laser Milled Surfaces
Directory of Open Access Journals (Sweden)
Raoul-Amadeus Lorbeer
2017-12-01
Full Text Available Ablating surfaces with a pulsed laser system in milling processes often leads to surface changes depending on the milling depth. Especially if a constant surface roughness and evenness is essential to the process, structural degradation may advance until the process fails. The process investigated is the generation of precise thrust by laser ablation. Here, it is essential to predict or rather control the evolution of the surfaces roughness. Laser ablative milling with a short pulse laser system in vacuum (≈1 Pa were performed over depths of several 10 µm documenting the evolution of surface roughness and unevenness with a white light interference microscope. Power spectral density analysis of the generated surface data reveals a strong influence of the crystalline structure of the solid. Furthermore, it was possible to demonstrate that this effect could be suppressed for gold.
Mars analog minerals' spectral reflectance characteristics under Martian surface conditions
Poitras, J. T.; Cloutis, E. A.; Salvatore, M. R.; Mertzman, S. A.; Applin, D. M.; Mann, P.
2018-05-01
We investigated the spectral reflectance properties of minerals under a simulated Martian environment. Twenty-eight different hydrated or hydroxylated phases of carbonates, sulfates, and silica minerals were selected based on past detection on Mars through spectral remote sensing data. Samples were ground and dry sieved to <45 μm grain size and characterized by XRD before and after 133 days inside a simulated Martian surface environment (pressure 5 Torr and CO2 fed). Reflectance spectra from 0.35 to 4 μm were taken periodically through a sapphire (0.35-2.5 μm) and zinc selenide (2.5-4 μm) window over a 133-day period. Mineral stability on the Martian surface was assessed through changes in spectral characteristics. Results indicate that the hydrated carbonates studied would be stable on the surface of Mars, only losing adsorbed H2O while maintaining their diagnostic spectral features. Sulfates were less stable, often with shifts in the band position of the SO, Fe, and OH absorption features. Silicas displayed spectral shifts related to SiOH and hydration state of the mineral surface, while diagnostic bands for quartz were stable. Previous detection of carbonate minerals based on 2.3-2.5 μm and 3.4-3.9 μm features appears to be consistent with our results. Sulfate mineral detection is more questionable since there can be shifts in band position related to SO4. The loss of the 0.43 μm Fe3+ band in many of the sulfates indicate that there are fewer potential candidates for Fe3+ sulfates to permanently exist on the Martian surface based on this band. The gypsum sample changed phase to basanite during desiccation as demonstrated by both reflectance and XRD. Silica on Mars has been detected using band depth ratio at 1.91 and 1.96 μm and band minimum position of the 1.4 μm feature, and the properties are also used to determine their age. This technique continues to be useful for positive silica identifications, however, silica age appears to be less consistent
Radiographic information theory: correction for x-ray spectral distribution
International Nuclear Information System (INIS)
Brodie, I.; Gutcheck, R.A.
1983-01-01
A more complete computational method is developed to account for the effect of the spectral distribution of the incident x-ray fluence on the minimum exposure required to record a specified information set in a diagnostic radiograph. It is shown that an earlier, less rigorous, but simpler computational technique does not introduce serious errors provided that both a good estimate of the mean energy per photon can be made and the detector does not contain an absorption edge in the spectral range. Also shown is that to a first approximation, it is immaterial whether the detecting surface counts the number of photons incident from each pixel or measures the energy incident on each pixel. A previous result is confirmed that, for mammography, the present methods of processing data from the detector utilize only a few percent of the incident information, suggesting that techniques can be developed for obtaining mammograms at substantially lower doses than those presently used. When used with film-screen combinations, x-ray tubes with tungsten anodes should require substantially lower exposures than devices using molybdenum anodes, when both are operated at their optimal voltage
KK -theory and spectral flow in von Neumann algebras
DEFF Research Database (Denmark)
Kaad, Jens; Nest, Ryszard; Rennie, Adam
2012-01-01
We present a definition of spectral flow for any norm closed ideal J in any von Neumann algebra N. Given a path of selfadjoint operators in N which are invertible in N/J, the spectral flow produces a class in Ko (J). Given a semifinite spectral triple (A, H, D) relative to (N, t) with A separable...
Spectral curves of surface reflectance in some Antarctic regions
International Nuclear Information System (INIS)
Lupi, A.; Tomasi, C.; Orsini, A.; Cacciari, A.; Vitale, V.; Georgiadis, T.; Casacchia, R.; Salvatori, R.; Salvi, S.
2001-01-01
Four surface reflectance models of solar radiation were determined by examining several sets of field measurements taken for clear-sky conditions at various sites in Antarctica. Each model consists of the mean spectral curve of surface reflectance in the 0.25-2.7 μm wavelength range and of the dependence curve of total abedo on the solar elevation angle h, within the range from 5 0 to 55 0 . The TNB (Terra Nova Bay) model refers to a rocky terrain where granites are predominant; the NIS (Nansen Ice Sheet) model to a glacier surface made uneven by sastrugi and streaked by irregular fractures; the HAP (High Altitude Plateau) model to a flat ice surface covered by fresh snow and scored by light sastrugi; and the RIS (Ross Ice Shelf) model to an area covered by the sea ice pack presenting many discontinuities in the reflectance features, due to melt water lakes, puddles, refrozen ice and snow pots. The reflectance curve obtained for the TNB model presents gradually increasing values as wavelength increases through the visible spectral range and almost constant values at infrared wavelengths, giving a total albedo value equal to 0.264 at = 30 0 , which increases by about 80% through the lower range of h and decreases by 12% through the upper range. The reflectance curves of the NIS, HAP and RIS models are all peaked at visible wavelengths and exhibit decreasing values throughout the infrared spectral range, giving values of total albedo equal to 0.464, 0.738 and 0.426 at h 30 0 , respectively. These values were estimated to increase by 8-14% as h decreases from 30 0 to 5 0 and to decrease by 2-4% only as h increases from 30 0 to 55 0
Power Spectral Density Specification and Analysis of Large Optical Surfaces
Sidick, Erkin
2009-01-01
The 2-dimensional Power Spectral Density (PSD) can be used to characterize the mid- and the high-spatial frequency components of the surface height errors of an optical surface. We found it necessary to have a complete, easy-to-use approach for specifying and evaluating the PSD characteristics of large optical surfaces, an approach that allows one to specify the surface quality of a large optical surface based on simulated results using a PSD function and to evaluate the measured surface profile data of the same optic in comparison with those predicted by the simulations during the specification-derivation process. This paper provides a complete mathematical description of PSD error, and proposes a new approach in which a 2-dimentional (2D) PSD is converted into a 1-dimentional (1D) one by azimuthally averaging the 2D-PSD. The 1D-PSD calculated this way has the same unit and the same profile as the original PSD function, thus allows one to compare the two with each other directly.
K-correlation power spectral density and surface scatter model
Dittman, Michael G.
2006-08-01
The K-Correlation or ABC model for surface power spectral density (PSD) and BRDF has been around for years. Eugene Church and John Stover, in particular, have published descriptions of its use in describing smooth surfaces. The model has, however, remained underused in the optical analysis community partially due to the lack of a clear summary tailored toward that application. This paper provides the K-Correlation PSD normalized to σ(λ) and BRDF normalized to TIS(σ,λ) in a format intended to be used by stray light analysts. It is hoped that this paper will promote use of the model by analysts and its incorporation as a standard tool into stray light modeling software.
The foundation of quantum theory and noncommutative spectral theory: Part 2
International Nuclear Information System (INIS)
Kummer, H.
1991-01-01
The present paper comprises Sects. 5-8 of a work which proposes an axiomatic approach to quantum mechanics in which the concept of a filter is the central primitive concept. Having laid down the foundations in the first part of this work, the author arrived at a dual pair left-angle Y,M right-angle consisting of a base norm space Y and an order unit space M, being in order and norm duality with respect to each other. This is precisely the setting of noncommutative spectral theory, a theory which has been developed during the late nineteen seventies by Alfsen and Shultz. In this part he added to the four axioms (Axioms S, DP, R, SP) of Sect. 3 three further axioms (Axioms E, O, L). These axioms are suggested by the work of Alfsen and Shultz and and enable him to derive the JB-algebra structure of quantum mechanics (cf. Theorem 8.9)
Spectral studies of Lanthanide interactions with membrane surfaces
Energy Technology Data Exchange (ETDEWEB)
Karukstis, K.K.; Kao, M.Y.; Savin, D.A.; Bittker, R.A.; Kaphengst, K.J.; Emetarom, C.M.; Naito, N.R.; Takamoto, D.Y. [Harvey Mudd College, Claremont, CA (United States)
1995-03-23
We have monitored the interactions of the series of trivalent lanthanide cations with the thylakoid membrane surface of spinach chloroplasts using two complementary spectral techniques. Measurements of the fluorescence emission of the extrinsic probe 2-p-toluidinonaphthalene-6-sulfonate (TNS) and the absorbance of the intrinsic chromophore chlorophyll provide two sensitive means of characterizing the dependence of the cation-membrane interaction on the nature of the cation. In these systems, added lanthanide cations adsorb onto the membrane surface to neutralize exposed segments of membrane-embedded protein complexes. The lanthanide-induced charge neutralization increases the proximity of added TNS anion to the membrane surface as evidenced by variations in the TNS fluorescence level and wavelength of maximum emission. Our results reveal a strong dependence of TNS fluorescence parameters on both lanthanide size and total orbital angular momentum L value. Lanthanides with greater charge density (small size and/or low L value) enhance the TNS fluorescence level to a greater extent. A possible origin for the lanthanide-dependent TNS fluorescence levels is suggested in terms of a heterogeneity in the number and type of TNS binding sites. The data are consistent with the proposal that larger lanthanides with smaller enthalpies of hydration induce more significant membrane appression. 59 refs., 9 figs., 2 tabs.
Evaluation of abrasive waterjet produced titan surfaces topography by spectral analysis techniques
Directory of Open Access Journals (Sweden)
D. Kozak
2012-01-01
Full Text Available Experimental study of a titan grade 2 surface topography prepared by abrasive waterjet cutting is performed using methods of the spectral analysis. Topographic data are acquired by means of the optical profilometr MicroProf®FRT. Estimation of the areal power spectral density of the studied surface is carried out using the periodogram method combined with the Welch´s method. Attention is paid to a structure of the areal power spectral density, which is characterized by means of the angular power spectral density. This structure of the areal spectral density is linked to the fine texture of the surface studied.
Riemann surfaces with boundaries and string theory
International Nuclear Information System (INIS)
Morozov, A.Yu.; Roslyj, A.A.
1989-01-01
A consideration of the cutting and joining operations for Riemann surfaces permits one to express the functional integral on a Riemann surface in terms of integrals over its pieces which are suarfaces with boundaries. This yields an expression for the determinant of the Laplacian on a Riemann surface in terms of Krichever maps for its pieces. Possible applications of the methods proposed to a study of the string perturbation theory in terms of an universal moduli space are mentioned
Spectral characterization of surface emissivities in the thermal infrared
Niclòs, Raquel; Mira, Maria; Valor, Enric; Caselles, Diego; García-Santos, Vicente; Caselles, Vicente; Sánchez, Juan M.
2015-04-01
Thermal infrared (TIR) remote sensing trends to hyperspectral sensors on board satellites in the last decades, e.g., the current EOS-MODIS and EOS-ASTER and future missions like HyspIRI, ECOSTRESS, THIRSTY and MISTIGRI. This study aims to characterize spectrally the emissive properties of several surfaces, mostly soils. A spectrometer ranging from 2 to 16 μm, D&P Model 102, has been used to measure samples with singular spectral features, e.g. a sandy soil rich in gypsum sampled in White Sands (New Mexico, USA), salt samples, powdered quartz, and powdered calcite. These samples were chosen for their role in the assessment of thermal emissivity of soils, e.g., the calcite and quartz contents are key variables for modeling TIR emissivities of bare soils, along with soil moisture and organic matter. Additionally, the existence of large areas in the world with abundance of these materials, some of them used for calibration/validation activities of satellite sensors and products, makes the chosen samples interesting. White Sands is the world's largest gypsum dune field encompassing 400 km^2; the salt samples characterize the Salar of Uyuni (Bolivia), the largest salt flat in the world (up to 10,000 km^2), as well as the Jordanian and Israeli salt evaporation ponds at the south end of the Dead Sea, or the evaporation lagoons in Aigües-Mortes (France); and quartz is omnipresent in most of the arid regions of the world such as the Algodones Dunes or Kelso Dunes (California, USA), with areas around 700 km2 and 120 km^2, respectively. Measurements of target leaving radiance, hemispherical radiance reflected by a diffuse reflectance panel, and the radiance from a black body at different temperatures were taken to obtain thermal spectra with the D&P spectrometer. The good consistency observed between our measurements and laboratory spectra of similar samples (ASTER and MODIS spectral libraries) indicated the validity of the measurement protocol. Further, our study showed the
The Spectral Web of stationary plasma equilibria. I. General theory
Goedbloed, J. P.
2018-03-01
A new approach to computing the complex spectrum of magnetohydrodynamic waves and instabilities of moving plasmas is presented. It is based on the concept of the Spectral Web, exploiting the self-adjointness of the generalized Frieman-Rotenberg force operator, G, and the Doppler-Coriolis gradient operator parallel to the velocity, U. The problem is solved with an open boundary, where the complementary energy Wcom represents the amount of energy to be delivered to or extracted from the system to maintain a harmonic time-dependence. The eigenvalues are connected by a system of curves in the complex ω-plane, the solution path and the conjugate path (where Wcom is real or imaginary) which together constitute the Spectral Web, having a characteristic geometry that has to be clarified yet, but that has a deep physical significance. It is obtained by straightforward contour plotting of the two paths. The complex eigenvalues, within a specified rectangle of the complex ω-plane, are found by fast, reliable, and accurate iterations. Real and complex oscillation theorems, replacing the familiar tool of counting nodes of eigenfunctions, provide an associated mechanism of mode tracking along the two paths. The Spectral Web method is generalized to toroidal systems and extended to include a resistive wall by accounting for the dissipation in such a wall. It is applied in an accompanying Paper II [J. P. Goedbloed, Phys. Plasmas 25, 032110 (2018).] to a multitude of the basic fundamental instabilities operating in cylindrical plasmas.
International Nuclear Information System (INIS)
Rekik, Najeh
2014-01-01
Despite the considerable progress made in quantum theory and computational methods, detailed descriptions of the potential energy surfaces of hydrogen-bonded systems have not yet been achieved. In addition, the hydrogen bond (H-bond) itself is still so poorly understood at the fundamental level that it remains unclear exactly what geometry constitutes a “real” H-bond. Therefore, in order to investigate features essential for hydrogen bonded complexes, a simple, efficient, and general method for calculating matrix elements of vibrational operators capable of describing the stretching modes and the H-bond bridges of hydrogen-bonded systems is proposed. The derived matrix elements are simple and computationally easy to evaluate, which makes the method suitable for vibrational studies of multiple-well potentials. The method is illustrated by obtaining potential energy surfaces for a number of two-dimensional systems with repulsive potentials chosen to be in Gaussian form for the stretching mode and of the Morse-type for the H-bond bridge dynamics. The forms of potential energy surfaces of weak and strong hydrogen bonds are analyzed by varying the asymmetry of the Gaussian potential. Moreover, the choice and applicability of the selected potential for the stretching mode and comparison with other potentials used in the area of hydrogen bond research are discussed. The approach for the determination of spectral density has been constructed in the framework of the linear response theory for which spectral density is obtained by Fourier transform of the autocorrelation function of the dipole moment operator of the fast mode. The approach involves anharmonic coupling between the high frequency stretching vibration (double well potential) and low-frequency donor-acceptor stretching mode (Morse potential) as well as the electrical anharmonicity of the dipole moment operator of the fast mode. A direct relaxation mechanism is incorporated through a time decaying exponential
Kinetic theory of spectral line broadening in plasmas
International Nuclear Information System (INIS)
Hussey, T.W.
1974-01-01
A formal kinetic theory is used to cast the line shape function into a form that, while similar to the ''unified'' theories of Smith, Cooper, and Vidal and of Voslamber, does not introduce some of the usual approximations. The resulting line shape function explicitly includes the initial correlations between the atom and perturbers, and also demonstrates the natural separation of plasma mean field and collisional effects. The classical path and no-quenching approximations are discussed and ultimately employed; however, they are not required in the formal development. The weak coupling limit is considered as a systematic approximation to the formal results. It is shown tha different ways of applying this limit lead to different expressions for the memory operator, some of which correspond to existing theories. One approximation is considered which systematically incorporates the effects of electron correlations within the framework of a unified theory. In addition, a practical approximation suitable for a strongly interacting plasma is discussed
Geometric Measure Theory and Minimal Surfaces
Bombieri, Enrico
2011-01-01
W.K. ALLARD: On the first variation of area and generalized mean curvature.- F.J. ALMGREN Jr.: Geometric measure theory and elliptic variational problems.- E. GIUSTI: Minimal surfaces with obstacles.- J. GUCKENHEIMER: Singularities in soap-bubble-like and soap-film-like surfaces.- D. KINDERLEHRER: The analyticity of the coincidence set in variational inequalities.- M. MIRANDA: Boundaries of Caciopoli sets in the calculus of variations.- L. PICCININI: De Giorgi's measure and thin obstacles.
Theory of quasiparticle surface states in semiconductor surfaces
International Nuclear Information System (INIS)
Hybertsen, M.S.; Louie, S.G.
1988-01-01
A first-principles theory of the quasiparticle surface-state energies on semiconductor surfaces is developed. The surface properties are calculated using a repeated-slab geometry. Many-body effects due to the electron-electron interaction are represented by the electron self-energy operator including the full surface Green's function and local fields and dynamical screening effects in the Coulomb interaction. Calculated surface-state energies for the prototypical Si(111):As and Ge(111):As surfaces are presented. The calculated energies and dispersions for the occupied surface states (resonances) are in excellent agreement with recent angle-resolved photoemission data. Predictions are made for the position of empty surface states on both surfaces which may be experimentally accessible. The resulting surface state gap at Gamma-bar for Si(111):As agrees with recent scanning-tunneling-spectroscopy measurements. Comparison of the present results to eigenvalues from the local-density-functional calculation reveals substantial corrections for the gaps between empty and occupied surface states. This correction is found to depend on the character of the surface states involved
Lattice topological field theory on nonorientable surfaces
International Nuclear Information System (INIS)
Karimipour, V.; Mostafazadeh, A.
1997-01-01
The lattice definition of the two-dimensional topological quantum field theory [Fukuma et al., Commun. Math. Phys. 161, 157 (1994)] is generalized to arbitrary (not necessarily orientable) compact surfaces. It is shown that there is a one-to-one correspondence between real associative *-algebras and the topological state sum invariants defined on such surfaces. The partition and n-point functions on all two-dimensional surfaces (connected sums of the Klein bottle or projective plane and g-tori) are defined and computed for arbitrary *-algebras in general, and for the group ring A=R[G] of discrete groups G, in particular. copyright 1997 American Institute of Physics
E-string theory on Riemann surfaces
Energy Technology Data Exchange (ETDEWEB)
Kim, Hee-Cheol; Vafa, Cumrun [Jefferson Physical Laboratory, Harvard University, Cambridge, MA (United States); Razamat, Shlomo S. [Physics Department, Technion, Haifa (Israel); Zafrir, Gabi [Kavli IPMU (WPI), UTIAS, the University of Tokyo, Kashiwa, Chiba (Japan)
2018-01-15
We study compactifications of the 6d E-string theory, the theory of a small E{sub 8} instanton, to four dimensions. In particular we identify N = 1 field theories in four dimensions corresponding to compactifications on arbitrary Riemann surfaces with punctures and with arbitrary non-abelian flat connections as well as fluxes for the abelian sub-groups of the E{sub 8} flavor symmetry. This sheds light on emergent symmetries in a number of 4d N = 1 SCFTs (including the 'E7 surprise' theory) as well as leads to new predictions for a large number of 4-dimensional exceptional dualities and symmetries. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Nodal aberration theory applied to freeform surfaces
Fuerschbach, Kyle; Rolland, Jannick P.; Thompson, Kevin P.
2014-12-01
When new three-dimensional packages are developed for imaging optical systems, the rotational symmetry of the optical system is often broken, changing its imaging behavior and making the optical performance worse. A method to restore the performance is to use freeform optical surfaces that compensate directly the aberrations introduced from tilting and decentering the optical surfaces. In order to effectively optimize the shape of a freeform surface to restore optical functionality, it is helpful to understand the aberration effect the surface may induce. Using nodal aberration theory the aberration fields induced by a freeform surface in an optical system are explored. These theoretical predications are experimentally validated with the design and implementation of an aberration generating telescope.
Galileo's Multiinstrument Spectral View of Europa's Surface Composition
Fanale, F.P.; Granahan, J.C.; McCord, T.B.; Hansen, G.; Hibbitts, C.A.; Carlson, R.; Matson, D.; Ocampo, A.; Kamp, L.; Smythe, W.; Leader, F.; Mehlman, R.; Greeley, R.; Sullivan, R.; Geissler, P.; Barth, C.; Hendrix, A.; Clark, B.; Helfenstein, P.; Veverka, J.; Belton, M.J.S.; Becker, K.; Becker, T.
1999-01-01
We have combined spectral reflectance data from the Solid State Imaging (SSI) experiment, the Near-Infrared Mapping Spectrometer (NIMS), and the Ultraviolet Spectrometer (UVS) in an attempt to determine the composition and implied genesis of non-H2O components in the optical surface of Europa. We have considered four terrains: (1) the "dark terrains" on the trailing hemisphere, (2) the "mottled terrain," (3) the linea on the leading hemisphere, and (4) the linea embedded in the dark terrain on the trailing hemisphere. The darker materials in these terrains exhibit remarkably similar spectra in both the visible and near infrared. In the visible, a downturn toward shorter wavelengths has been attributed to sulfur. The broad concentrations of dark material on the trailing hemisphere was originally thought to be indicative of exogenic sulfur implantation. While an exogenic cause is still probable, more recent observations by the UVS team at higher spatial resolution have led to their suggestions that the role of the bombardment may have primarily been to sputter away overlying ice and to reveal underlying endogenic non-H2O contaminants. If so, this might explain why the spectra in all these terrains are so similar despite the fact that the contaminants in the linea are clearly endogenic and those in the mottled terrain are almost certainly so. In the near infrared, all these terrains exhibit much more asymmetrical bands at 1.4 and 2.0 ??m at shorter wavelengths than spectra from elsewhere on Europa. It has been argued that this is because the water molecules are bound in hydrated salts. However, this interpretation has been challenged and it has also been argued that pure coarse ice can exhibit such asymmetric bands under certain conditions. The nature of this controversy is briefly discussed, as are theoretical and experimental studies bearing on this problem. ?? 1999 Academic Press.
ARM Climate Research Facility Spectral Surface Albedo Value-Added Product (VAP) Report
Energy Technology Data Exchange (ETDEWEB)
McFarlane, S; Gaustad, K; Long, C; Mlawer, E
2011-07-15
This document describes the input requirements, output data products, and methodology for the Spectral Surface Albedo (SURFSPECALB) value-added product (VAP). The SURFSPECALB VAP produces a best-estimate near-continuous high spectral resolution albedo data product using measurements from multifilter radiometers (MFRs). The VAP first identifies best estimates for the MFR downwelling and upwelling shortwave irradiance values, and then calculates narrowband spectral albedo from these best-estimate irradiance values. The methodology for finding the best-estimate values is based on a simple process of screening suspect data and backfilling screened and missing data with estimated values when possible. The resulting best-estimate MFR narrowband spectral albedos are used to determine a daily surface type (snow, 100% vegetation, partial vegetation, or 0% vegetation). For non-snow surfaces, a piecewise continuous function is used to estimate a high spectral resolution albedo at 1 min temporal and 10 cm-1 spectral resolution.
Spectral methods in chemistry and physics applications to kinetic theory and quantum mechanics
Shizgal, Bernard
2015-01-01
This book is a pedagogical presentation of the application of spectral and pseudospectral methods to kinetic theory and quantum mechanics. There are additional applications to astrophysics, engineering, biology and many other fields. The main objective of this book is to provide the basic concepts to enable the use of spectral and pseudospectral methods to solve problems in diverse fields of interest and to a wide audience. While spectral methods are generally based on Fourier Series or Chebychev polynomials, non-classical polynomials and associated quadratures are used for many of the applications presented in the book. Fourier series methods are summarized with a discussion of the resolution of the Gibbs phenomenon. Classical and non-classical quadratures are used for the evaluation of integrals in reaction dynamics including nuclear fusion, radial integrals in density functional theory, in elastic scattering theory and other applications. The subject matter includes the calculation of transport coefficient...
Differential operators and spectral theory M. Sh. Birman's 70th anniversary collection
Buslaev, V; Yafaev, D
1999-01-01
This volume contains a collection of original papers in mathematical physics, spectral theory, and differential equations. The papers are dedicated to the outstanding mathematician, Professor M. Sh. Birman, on the occasion of his 70th birthday. Contributing authors are leading specialists and close professional colleagues of Birman. The main topics discussed are spectral and scattering theory of differential operators, trace formulas, and boundary value problems for PDEs. Several papers are devoted to the magnetic Schrödinger operator, which is within Birman's current scope of interests and re
A survey on classical minimal surface theory
Meeks, William H
2012-01-01
Meeks and Pérez present a survey of recent spectacular successes in classical minimal surface theory. The classification of minimal planar domains in three-dimensional Euclidean space provides the focus of the account. The proof of the classification depends on the work of many currently active leading mathematicians, thus making contact with much of the most important results in the field. Through the telling of the story of the classification of minimal planar domains, the general mathematician may catch a glimpse of the intrinsic beauty of this theory and the authors' perspective of what is happening at this historical moment in a very classical subject. This book includes an updated tour through some of the recent advances in the theory, such as Colding-Minicozzi theory, minimal laminations, the ordering theorem for the space of ends, conformal structure of minimal surfaces, minimal annular ends with infinite total curvature, the embedded Calabi-Yau problem, local pictures on the scale of curvature and t...
Quantum Yang-Mills theory of Riemann surfaces and conformal field theory
International Nuclear Information System (INIS)
Killingback, T.P.
1989-01-01
It is shown that Yang-Mills theory on a smooth surface, when suitably quantized, is a topological quantum field theory. This topological gauge theory is intimately related to two-dimensional conformal field theory. It is conjectured that all conformal field theories may be obtained from Yang-Mills theory on smooth surfaces. (orig.)
The role of the roughness spectral breadth in elastic contact of rough surfaces
Yastrebov, Vladislav A.; Anciaux, Guillaume; Molinari, Jean-François
2017-10-01
We study frictionless and non-adhesive contact between elastic half-spaces with self-affine surfaces. Using a recently suggested corrective technique, we ensure an unprecedented accuracy in computation of the true contact area evolution under increasing pressure. This accuracy enables us to draw conclusions on the role of the surface's spectrum breadth (Nayak parameter) in the contact area evolution. We show that for a given normalized pressure, the contact area decreases logarithmically with the Nayak parameter. By linking the Nayak parameter with the Hurst exponent (or fractal dimension), we show the effect of the latter on the true contact area. This effect, undetectable for surfaces with poor spectral content, is quite strong for surfaces with rich spectra. Numerical results are compared with analytical models and other available numerical results. A phenomenological equation for the contact area growth is suggested with coefficients depending on the Nayak parameter. Using this equation, the pressure-dependent friction coefficient is deduced based on the adhesive theory of friction. Some observations on Persson's model of rough contact, whose prediction does not depend on Nayak parameter, are reported. Overall, the paper provides a unifying picture of rough elastic contact and clarifies discrepancies between preceding results.
Spectral Theory for Schrodinger Operators with delta-Interactions Supported on Curves in R-3
Czech Academy of Sciences Publication Activity Database
Behrndt, J.; Frank, R. L.; Kuhn, C.; Lotoreichik, Vladimir; Rohleder, J.
2017-01-01
Roč. 18, č. 4 (2017), s. 1305-1347 ISSN 1424-0637 R&D Projects: GA ČR(CZ) GA14-06818S Institutional support: RVO:61389005 Keywords : spectral theory * scattering theory * self-adjoint Schrodinger operators Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 1.599, year: 2016
Spectral theory of differential operators M. Sh. Birman 80th anniversary collection
Suslina, T
2009-01-01
This volume is dedicated to Professor M. Sh. Birman in honor of his eightieth birthday. It contains original articles in spectral and scattering theory of differential operators, in particular, Schrodinger operators, and in homogenization theory. All articles are written by members of M. Sh. Birman's research group who are affiliated with different universities all over the world. A specific feature of the majority of the papers is a combination of traditional methods with new modern ideas.
Spectral parameters for scattering amplitudes in N=4 super Yang-Mills theory
International Nuclear Information System (INIS)
Ferro, Livia; Łukowski, Tomasz; Meneghelli, Carlo; Plefka, Jan; Staudacher, Matthias
2014-01-01
Planar N=4 Super Yang-Mills theory appears to be a quantum integrable four-dimensional conformal theory. This has been used to find equations believed to describe its exact spectrum of anomalous dimensions. Integrability seemingly also extends to the planar space-time scattering amplitudes of the N=4 model, which show strong signs of Yangian invariance. However, in contradistinction to the spectral problem, this has not yet led to equations determining the exact amplitudes. We propose that the missing element is the spectral parameter, ubiquitous in integrable models. We show that it may indeed be included into recent on-shell approaches to scattering amplitude integrands, providing a natural deformation of the latter. Under some constraints, Yangian symmetry is preserved. Finally we speculate that the spectral parameter might also be the regulator of choice for controlling the infrared divergences appearing when integrating the integrands in exactly four dimensions
International Nuclear Information System (INIS)
Gaffey, M.J.
1986-01-01
One of the objectives of the present paper is related to a definition of the spectral contribution of the nickel-iron metal component in meteoritic assemblages. Another objective is the elucidation of the chemical, physical, and petrographic properties of the metal grains which affect the spectral signature in asteroid surface materials. It is pointed out that an improved understanding of the spectral and physical properties of metal in asteroid regoliths should permit an improved characterization of these objects, and, in particular, a better evaluation of the differentiated or undifferentiated nature of the S-type and M-type asteroids. Attention is given to the spectra of iron and nickel-iron metals, the spectral effects of metal in chondritic assemblages, the spectral reflectance of metal grains in ordinary chondrites, the nature of the surfaces of chondritic metal grains, the origin of coats on chondritic metal grains, and the fragmentation of metal on asteroid surfaces. 57 references
A nucleation theory of cell surface capping
International Nuclear Information System (INIS)
Coutsias, E.A.; Wester, M.J.; Perelson, A.S.
1997-01-01
We propose a new theory of cell surface capping based on the principles of nucleation. When antibody interacts with cell surface molecules, the molecules initially form small aggregates called patches that later coalesce into a large aggregate called a cap. While a cap can form by patches being pulled together by action of the cell''s cytoskeleton, in the case of some molecules, disruption of the cytoskeleton does not prevent cap formation. Diffusion of large aggregates on a cell surface is slow, and thus we propose that a cap can form solely through the diffusion of small aggregates containing just one or a few cell surface molecules. Here we consider the extreme case in which single molecules are mobile, but aggregates of all larger sizes are immobile. We show that a set of patches in equilibrium with a open-quotes seaclose quotes of free cell surface molecules can undergo a nucleation-type phase transition in which the largest patch will bind free cell surface molecules, deplete the concentration of such molecules in the open-quotes seaclose quotes and thus cause the other patches to shrink in size. We therefore show that a cap can form without patches having to move, collide with each other, and aggregate
Moretti, Valter
2017-01-01
This book discusses the mathematical foundations of quantum theories. It offers an introductory text on linear functional analysis with a focus on Hilbert spaces, highlighting the spectral theory features that are relevant in physics. After exploring physical phenomenology, it then turns its attention to the formal and logical aspects of the theory. Further, this Second Edition collects in one volume a number of useful rigorous results on the mathematical structure of quantum mechanics focusing in particular on von Neumann algebras, Superselection rules, the various notions of Quantum Symmetry and Symmetry Groups, and including a number of fundamental results on the algebraic formulation of quantum theories. Intended for Master's and PhD students, both in physics and mathematics, the material is designed to be self-contained: it includes a summary of point-set topology and abstract measure theory, together with an appendix on differential geometry. The book also benefits established researchers by organizing ...
Applications of surface analysis and surface theory in tribology
Ferrante, John
1989-01-01
Tribology, the study of adhesion, friction and wear of materials, is a complex field which requires a knowledge of solid state physics, surface physics, chemistry, material science, and mechanical engineering. It has been dominated, however, by the more practical need to make equipment work. With the advent of surface analysis and advances in surface and solid-state theory, a new dimension has been added to the analysis of interactions at tribological interfaces. In this paper the applications of tribological studies and their limitations are presented. Examples from research at the NASA Lewis Research Center are given. Emphasis is on fundamental studies involving the effects of monolayer coverage and thick films on friction and wear. A summary of the current status of theoretical calculations of defect energetics is presented. In addition, some new theoretical techniques which enable simplified quantitative calculations of adhesion, fracture, and friction are discussed.
Mphahlele, Ramatsemela
A methodology is developed for the determination of the optimum spectral zones in Pebble Bed Reactors (PBR). In this work a spectral zone is defined as a zone made up of a number of nodes whose characteristics are collectively similar and that are assigned the same few-group diffusion constants. In other words the spectral zones are the regions over which the few-group diffusion parameters are generated. The identification of spectral boundaries is treated as an optimization problem. It is solved by systematically and simultaneously repositioning all zone boundaries to achieve the global minimum error between the reference transport solution (MCNP) and the diffusion code solution (NEM). The objective function for the optimization algorithm is the total reaction rate error, which is defined as the sum of the leakage, absorption and fission reaction rates error in each zone. An iterative determination of group-dependent bucklings is incorporated into the methodology to properly account for spectral effects of neighboring zones. A preferred energy group structure has also been chosen. This optimization approach with the reference transport solution has proved to be accurate and consistent, however the computational effort required to complete the optimization process is significant. Thus a more practical methodology is also developed for the determination of the spectral zones in PBRs. The reactor physics characteristics of the spectral zones have been studied to understand the nature of the spectral zone boundaries. The practical tool involves the use of spectral indices based on few-group diffusion theory whole core calculations. With this methodology, there is no need to first have a reference transport solution. It is shown that the diffusion-theory coarse group fluxes and the effective multiplication factor computed using zones based on the practical index agrees within a narrow tolerance with those of the reference approach. Therefore the "practical" index
Hardgrove, C.; Rogers, A. D.
2012-03-01
Thermal infrared spectral features of common microcrystalline phases (chert, alabaster, micrite) are presented. Spectra are sensitive to mineralogy and micron-scale (~1-25 µm) surface roughness. Roughness is on the scale of the average crystal size.
DEFF Research Database (Denmark)
Chougule, Abhijit S.; Mann, Jakob; Kelly, Mark C.
2017-01-01
A spectral tensor model is presented for turbulent fluctuations of wind velocity components and temperature, assuming uniform vertical gradients in mean temperature and mean wind speed. The model is built upon rapid distortion theory (RDT) following studies by Mann and by Hanazaki and Hunt, using...... the eddy lifetime parameterization of Mann to make the model stationary. The buoyant spectral tensor model is driven via five parameters: the viscous dissipation rate epsilon, length scale of energy-containing eddies L, a turbulence anisotropy parameter Gamma, gradient Richardson number (Ri) representing...
Antimonene: Experiments and theory of surface conductivity
Palacios, Juan Jose; Ares, Pablo; Pakdel, Sahar; Paz, Wendel; Zamora, Felix; Gomez-Herrero, Julio
Very recently antimony has been demonstrated to be amenable to standard exfoliation procedures opening the possibility of studying the electronic properties of isolated few-layers flakes of this material, a.k.a. antimonene. Antimony is a topological semimetal, meaning that its electronic structure presents spin-split helical states (or Dirac cones) on the surface, but it is still trivially metallic in bulk. Antimonene, on the other hand, may present a much reduced electronic bulk contribution for a small number of layers. A novel technique to make electrical contacts on the surface of individual thin flakes (5-10 monolayers) has allowed us to measure the (surface) conductivity of these in ambient conditions. Our measurements show a high conductivity in the range of 1 - 2e2 / h , which we attribute to the surface Dirac electrons. We have also carried out theoretical work to address the origin of this value, in particular, the importance of scattering between the Dirac electrons and the bulk bands. Our calculations are based on density functional theory for the electronic structure and Kubo formalism for the conductivity, the latter considering random disorder and the presence of water. Ministerio de Economia y Competitividad, Grant FIS2016-80434-P.
Origin of the quasiparticle peak in the spectral density of Cr(001) surfaces
Peters, L.; Jacob, D.; Karolak, M.; Lichtenstein, A. I.; Katsnelson, M. I.
2017-12-01
In the spectral density of Cr(001) surfaces, a sharp resonance close to the Fermi level is observed in both experiment and theory. For the physical origin of this peak, two mechanisms were proposed: a single-particle dz2 surface state renormalized by electron-phonon coupling and an orbital Kondo effect due to the degenerate dx z/dy z states. Despite several experimental and theoretical investigations, the origin is still under debate. In this work, we address this problem by two different approaches of the dynamical mean-field theory: first, by the spin-polarized T -matrix fluctuation exchange approximation suitable for weakly and moderately correlated systems; second, by the noncrossing approximation derived in the limit of weak hybridization (i.e., for strongly correlated systems) capturing Kondo-type processes. By using recent continuous-time quantum Monte Carlo calculations as a benchmark, we find that the high-energy features, everything except the resonance, of the spectrum are captured within the spin-polarized T -matrix fluctuation exchange approximation. More precisely, the particle-particle processes provide the main contribution. For the noncrossing approximation, it appears that spin-polarized calculations suffer from spurious behavior at the Fermi level. Then, we turned to non-spin-polarized calculations to avoid this unphysical behavior. By employing two plausible starting hybridization functions, it is observed that the characteristics of the resonance are crucially dependent on the starting point. It appears that only one of these starting hybridizations could result in an orbital Kondo resonance in the presence of a strong magnetic field like in the Cr(001) surface. It is for a future investigation to first resolve the unphysical behavior within the spin-polarized noncrossing approximation and then check for an orbital Kondo resonance.
Surface kinetic temperature mapping using satellite spectral data in ...
African Journals Online (AJOL)
The result revealed that despite the limited topographic differences of the rift lakes and their proximity, the surface kinetic temperature difference is high, mainly due to groundwater and surface water fluxes. From thermal signature analysis two hot springs below the lake bed of Ziway were discovered. The various hot springs ...
Kim, Myung-Hee Y.; Cucinotta, Francis A.; Zeitlin, Cary; Hassler, Donald M.; Ehresmann, Bent; Rafkin, Scot C. R.; Wimmer-Schweingruber, Robert F.; Boettcher, Stephan; Boehm, Eckart; Guo, Jingnan;
2014-01-01
Detailed measurements of the energetic particle radiation environment on the surface of Mars have been made by the Radiation Assessment Detector (RAD) on the Curiosity rover since August 2012. RAD is a particle detector that measures the energy spectrum of charged particles (10 to approx. 200 MeV/u) and high energy neutrons (approx 8 to 200 MeV). The data obtained on the surface of Mars for 300 sols are compared to the simulation results using the Badhwar-O'Neill galactic cosmic ray (GCR) environment model and the high-charge and energy transport (HZETRN) code. For the nuclear interactions of primary GCR through Mars atmosphere and Curiosity rover, the quantum multiple scattering theory of nuclear fragmentation (QMSFRG) is used. For describing the daily column depth of atmosphere, daily atmospheric pressure measurements at Gale Crater by the MSL Rover Environmental Monitoring Station (REMS) are implemented into transport calculations. Particle flux at RAD after traversing varying depths of atmosphere depends on the slant angles, and the model accounts for shielding of the RAD "E" dosimetry detector by the rest of the instrument. Detailed comparisons between model predictions and spectral data of various particle types provide the validation of radiation transport models, and suggest that future radiation environments on Mars can be predicted accurately. These contributions lend support to the understanding of radiation health risks to astronauts for the planning of various mission scenarios
Sum rules and spectral density flow in QCD and in superconformal theories
Directory of Open Access Journals (Sweden)
Costantini Antonio
2014-01-01
Full Text Available We discuss the signature of the anomalous breaking of the superconformal symmetry in N${\\cal N}$ = 1 super Yang Mills theory and its manifestation in the form of anomaly poles. Moreover, we describe the massive deformations of the N${\\cal N}$ = 1 theory and the spectral densities of the corresponding anomaly form factors. These are characterized by spectral densities which flow with the mass deformation and turn the continuum contributions from the two-particle cuts of the intermediate states into poles, with a single sum rule satisfied by each component. The poles can be interpreted as signaling the exchange of a composite axion/dilaton/dilatino (ADD multiplet in the effective Lagrangian. We conclude that global anomalous currents characterized by a single flow in the perturbative picture always predict the existence of composite interpolating fields.
Remarks on the spectral theory for the multiparticle-type Schrodinger operator
International Nuclear Information System (INIS)
Yafaev, D.R.
1985-01-01
Mourre's method is used to prove the limiting absorption principle for the multiparticle Schrodinger operator under the same assumptions on the pair potentials as in the two-particle problem. It is shown that at high energies this principle is valid under wider conditions than on the whole spectral axis. The scattering theory for a Schrodinger operator whose potential decays at infinity in an essentially anisotropic manner is constructed in analogy with the three-particle problem
Solvable spectral problems from 2d CFT and \\mathscr{N} = 2 gauge theories
Piątek, M. R.; Pietrykowski, A. R.
2018-02-01
The so-called 2d/4d correspondences connect two-dimensional conformal field theory (2d CFT), \\mathscr{N} = 2 supersymmetric gauge theories and quantum integrable systems. The latter in the simplest case of the SU(2) gauge group are nothing but the quantum-mechanical systems. In the present article we summarize our recent results and list open problems concerning an application of the aforementioned dualities in the studies of spectral problems for some Schrödinger operators with Mathieu-type periodic, periodic PT-symmetric and (Heun’s) elliptic potentials.
Stochastic theory of relaxation and collisional broadening of spectral line shapes
International Nuclear Information System (INIS)
Faid, K.
1986-01-01
A complete stochastic theory of relaxation is developed in terms of a homogeneous equation for the averaged density matrix of a system immersed in a thermal bath. This theory is then used as the basis of a new stochastic approach to the phenomenon of collisional broadening of spectral line shapes. Single-photon and multiphoton processes are studied. The features of a line shape are linked by simple expressions to the statistical properties of a stochastic hermitian Hamiltonian. The ordinary line shape predicted by Kubo's approach is generalized. The present approach predicts broadening as well as asymmetry and shift. A representation of line shapes in multiphoton processes by diagrams is also developed
Spectrally enhanced image resolution of tooth enamel surfaces
Zhang, Liang; Nelson, Leonard Y.; Berg, Joel H.; Seibel, Eric J.
2012-01-01
Short-wavelength 405 nm laser illumination of surface dental enamel using an ultrathin scanning fiber endoscope (SFE) produced enhanced detail of dental topography. The surfaces of human extracted teeth and artificial erosions were imaged with 405 nm, 444 nm, 532 nm, or 635 nm illumination lasers. The obtained images were then processed offline to compensate for any differences in the illumination beam diameters between the different lasers. Scattering and absorption coefficients for a Monte Carlo model of light propagation in dental enamel for 405 nm were scaled from published data at 532 nm and 633 nm. The value of the scattering coefficient used in the model was scaled from the coefficients at 532 nm and 633 nm by the inverse third power of wavelength. Simulations showed that the penetration depth of short-wavelength illumination is localized close to the enamel surface, while long-wavelength illumination travels much further and is backscattered from greater depths. Therefore, images obtained using short wavelength laser are not contaminated by the superposition of light reflected from enamel tissue at greater depths. Hence, the SFE with short-wavelength illumination may make it possible to visualize surface manifestations of phenomena such as demineralization, thus better aiding the clinician in the detection of early caries.
Spectral analysis of vortex/free-surface interaction
Hofert, Glenn D.
1994-01-01
The unsteady flow phenomena resulting from the interaction of vorticity with a free surface has been investigated through the use of a three- color Laser Doppler-Velocimeter. The vorticity field was provided by a single tip vortex generated by an airfoil, placed in the test section of a recirculating water tunnel at a suitable angle of attack. All of the statistical quantities of flow such as turbulence and Reynolds stresses and in particular the spectrum of the fluctuations have been measure...
Degenerate conformal theories on higher-genus surfaces
International Nuclear Information System (INIS)
Gerasimov, A.A.
1989-01-01
Two-dimensional degenerate field theories on higher-genus surfaces are investigated. Objects are built on the space of moduli, whose linear combinations are hypothetically conformal blocks in degenerate theories
Novel spectral fiber optic sensor based on surface plasmon resonance
Czech Academy of Sciences Publication Activity Database
Slavík, Radan; Homola, Jiří; Čtyroký, Jiří; Brynda, Eduard
B74, 1/3 (2001), s. 106-111 ISSN 0925-4005. [European Conference on Optical Chemical Sensors and Biosensors EUROPT(R)ODE /5./. Lyon-Villeurbanne, 16.04.2000-19.04.2000] R&D Projects: GA ČR GA102/99/M057; GA ČR GA102/99/0549; GA ČR GA102/00/1536 Institutional research plan: CEZ:AV0Z2067918 Keywords : fibre optic sensors * surface plasmons Subject RIV: JB - Sensors, Measurment, Regulation Impact factor: 1.440, year: 2001
International Nuclear Information System (INIS)
Pelinovsky, D. E.; Stefanov, A.
2008-01-01
Based on the recent work [Komech et al., 'Dispersive estimates for 1D discrete Schroedinger and Klein-Gordon equations', Appl. Anal. 85, 1487 (2006)] for compact potentials, we develop the spectral theory for the one-dimensional discrete Schroedinger operator, Hφ=(-Δ+V)φ=-(φ n+1 +φ n-1 -2φ n )+V n φ n . We show that under appropriate decay conditions on the general potential (and a nonresonance condition at the spectral edges), the spectrum of H consists of finitely many eigenvalues of finite multiplicities and the essential (absolutely continuous) spectrum, while the resolvent satisfies the limiting absorption principle and the Puiseux expansions near the edges. These properties imply the dispersive estimates parallel e itH P a.c. (H) parallel l σ 2 →l -σ 2 -3/2 for any fixed σ>(5/2) and any t>0, where P a.c. (H) denotes the spectral projection to the absolutely continuous spectrum of H. In addition, based on the scattering theory for the discrete Jost solutions and the previous results by Stefanov and Kevrekidis [''Asymptotic behaviour of small solutions for the discrete nonlinear Schroedinger and Klein-Gordon equations,'' Nonlinearity 18, 1841 (2005)], we find new dispersive estimates parallel e itH P a.c. (H) parallel l 1 →l ∞ -1/3 , which are sharp for the discrete Schroedinger operators even for V=0
High performance multi-spectral interrogation for surface plasmon resonance imaging sensors.
Sereda, A; Moreau, J; Canva, M; Maillart, E
2014-04-15
Surface plasmon resonance (SPR) sensing has proven to be a valuable tool in the field of surface interactions characterization, especially for biomedical applications where label-free techniques are of particular interest. In order to approach the theoretical resolution limit, most SPR-based systems have turned to either angular or spectral interrogation modes, which both offer very accurate real-time measurements, but at the expense of the 2-dimensional imaging capability, therefore decreasing the data throughput. In this article, we show numerically and experimentally how to combine the multi-spectral interrogation technique with 2D-imaging, while finding an optimum in terms of resolution, accuracy, acquisition speed and reduction in data dispersion with respect to the classical reflectivity interrogation mode. This multi-spectral interrogation methodology is based on a robust five parameter fitting of the spectral reflectivity curve which enables monitoring of the reflectivity spectral shift with a resolution of the order of ten picometers, and using only five wavelength measurements per point. In fine, such multi-spectral based plasmonic imaging system allows biomolecular interaction monitoring in a linear regime independently of variations of buffer optical index, which is illustrated on a DNA-DNA model case. © 2013 Elsevier B.V. All rights reserved.
Global spectral graph wavelet signature for surface analysis of carpal bones
Masoumi, Majid; Rezaei, Mahsa; Ben Hamza, A.
2018-02-01
Quantitative shape comparison is a fundamental problem in computer vision, geometry processing and medical imaging. In this paper, we present a spectral graph wavelet approach for shape analysis of carpal bones of the human wrist. We employ spectral graph wavelets to represent the cortical surface of a carpal bone via the spectral geometric analysis of the Laplace-Beltrami operator in the discrete domain. We propose global spectral graph wavelet (GSGW) descriptor that is isometric invariant, efficient to compute, and combines the advantages of both low-pass and band-pass filters. We perform experiments on shapes of the carpal bones of ten women and ten men from a publicly-available database of wrist bones. Using one-way multivariate analysis of variance (MANOVA) and permutation testing, we show through extensive experiments that the proposed GSGW framework gives a much better performance compared to the global point signature embedding approach for comparing shapes of the carpal bones across populations.
Seasonal Surface Spectral Emissivity Derived from Terra MODIS Data
Sun-Mack, Sunny; Chen, Yan; Minnis, Patrick; Young, DavidF.; Smith, William J., Jr.
2004-01-01
The CERES (Clouds and the Earth's Radiant Energy System) Project is measuring broadband shortwave and longwave radiances and deriving cloud properties form various images to produce a combined global radiation and cloud property data set. In this paper, simultaneous data from Terra MODIS (Moderate Resolution Imaging Spectroradiometer) taken at 3.7, 8.5, 11.0, and 12.0 m are used to derive the skin temperature and the surface emissivities at the same wavelengths. The methodology uses separate measurements of clear sky temperature in each channel determined by scene classification during the daytime and at night. The relationships between the various channels at night are used during the day when solar reflectance affects the 3.7- m radiances. A set of simultaneous equations is then solved to derive the emissivities. Global monthly emissivity maps are derived from Terra MODIS data while numerical weather analyses provide soundings for correcting the observed radiances for atmospheric absorption. These maps are used by CERES and other cloud retrieval algorithms.
International Nuclear Information System (INIS)
Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung
2015-01-01
Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene
Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung
2015-04-14
Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.
Spectral and scattering theory for translation invariant models in quantum field theory
DEFF Research Database (Denmark)
Rasmussen, Morten Grud
This thesis is concerned with a large class of massive translation invariant models in quantum field theory, including the Nelson model and the Fröhlich polaron. The models in the class describe a matter particle, e.g. a nucleon or an electron, linearly coupled to a second quantised massive scalar...... by the physically relevant choices. The translation invariance implies that the Hamiltonian may be decomposed into a direct integral over the space of total momentum where the fixed momentum fiber Hamiltonians are given by , where denotes total momentum and is the Segal field operator. The fiber Hamiltonians...
Surface of Maximums of AR(2 Process Spectral Densities and its Application in Time Series Statistics
Directory of Open Access Journals (Sweden)
Alexander V. Ivanov
2017-09-01
Conclusions. The obtained formula of surface of maximums of noise spectral densities gives an opportunity to realize for which values of AR(2 process characteristic polynomial coefficients it is possible to look for greater rate of convergence to zero of the probabilities of large deviations of the considered estimates.
Probing surface plasmons in individual Ag nanoparticles in the ultra-violet spectral regime.
Chu, Ming-Wen; Sharma, Pradeep; Chang, Ching-Pin; Liou, Sz Chian; Tsai, Kun-Tong; Wang, Juen-Kai; Wang, Yuh-Lin; Chen, Cheng Hsuan
2009-06-10
Previous investigations of surface plasmons in Ag largely focused on their excitations in the visible spectral regime. Using scanning transmission electron microscopy with an electron beam of 0.2 nm in conjunction with electron energy-loss spectroscopy, we spectrally and spatially probe the surface plasmons in individual Ag nanoparticles (approximately 30 nm), grown on Si, in the ultra-violet spectral regime. The nanomaterials show respective sharp and broad surface-plasmon resonances at approximately 3.5 eV (approximately 355 nm) and approximately 7.0 eV (approximately 177 nm), and the correlated spectral calculations established their multipolar characteristics. The near-field distributions of the surface plasmons on the nanoparticles were also mapped out, revealing the predominant dipolar nature of the 3.5 eV excitation with obvious near-field enhancements at one end of the nano-object. The unveiled near-field enhancements have potential applications in plasmonics and molecular sensing.
Probing surface plasmons in individual Ag nanoparticles in the ultra-violet spectral regime
International Nuclear Information System (INIS)
Chu, M-W; Chang, C-P; Liou, S C; Wang, J-K; Chen, C H; Sharma, Pradeep; Tsai, K-T; Wang, Y-L
2009-01-01
Previous investigations of surface plasmons in Ag largely focused on their excitations in the visible spectral regime. Using scanning transmission electron microscopy with an electron beam of 0.2 nm in conjunction with electron energy-loss spectroscopy, we spectrally and spatially probe the surface plasmons in individual Ag nanoparticles (∼30 nm), grown on Si, in the ultra-violet spectral regime. The nanomaterials show respective sharp and broad surface-plasmon resonances at ∼3.5 eV (∼355 nm) and ∼7.0 eV (∼177 nm), and the correlated spectral calculations established their multipolar characteristics. The near-field distributions of the surface plasmons on the nanoparticles were also mapped out, revealing the predominant dipolar nature of the 3.5 eV excitation with obvious near-field enhancements at one end of the nano-object. The unveiled near-field enhancements have potential applications in plasmonics and molecular sensing.
Classification of Clean and Dirty Pighouse Surfaces Based on Spectral Reflectance
DEFF Research Database (Denmark)
Blanke, Mogens; Braithwaite, Ian David; Zhang, Guo-Qiang
2004-01-01
of designing a vision based system to locate dirty areas and subsequently direct a cleaning robot to remove dirt. Novel results include the characterisation of the spectral reflectance of real surfaces and dirt in a pig house and the design of illumination to obtain discrimination of clean from dirty areas...
Suliali, Nyasha J.; Baricholo, Peter; Neethling, Pieter H.; Rohwer, Erich G.
2017-06-01
A spectral-domain Optical Coherence Tomography (OCT) surface profilometry prototype has been developed for the purpose of surface metrology of optical elements. The prototype consists of a light source, spectral interferometer, sample fixture and software currently running on Microsoft® Windows platforms. In this system, a broadband light emitting diode beam is focused into a Michelson interferometer with a plane mirror as its sample fixture. At the interferometer output, spectral interferograms of broadband sources were measured using a Czerny-Turner mount monochromator with a 2048-element complementary metal oxide semiconductor linear array as the detector. The software performs importation and interpolation of interferometer spectra to pre-condition the data for image computation. One dimensional axial OCT images were computed by Fourier transformation of the measured spectra. A first reflection surface profilometry (FRSP) algorithm was then formulated to perform imaging of step-function-surfaced samples. The algorithm re-constructs two dimensional colour-scaled slice images by concatenation of 21 and 13 axial scans to form a 10 mm and 3.0 mm slice respectively. Measured spectral interferograms, computed interference fringe signals and depth reflectivity profiles were comparable to simulations and correlated to displacements of a single reflector linearly translated about the arm null-mismatch point. Surface profile images of a double-step-function-surfaced sample, embedded with inclination and crack detail were plotted with an axial resolution of 11 μm. The surface shape, defects and misalignment relative to the incident beam were detected to the order of a micron, confirming high resolution of the developed system as compared to electro-mechanical surface profilometry techniques.
A theory of surface enrichment in ordered alloys
Santen, van R.A.; Sachtler, W.M.H.
1974-01-01
A simple theory was developed to explain exptl. data on surface enrichment in Pt3Sn. The computed surface enrichment is in accord with exptl. findings. The theory predicts that in the Pt3Sn system enrichment occurs by interchange of atoms of the element with the lower heat of sublimation from the
Aims and accomplishments of surface theory
International Nuclear Information System (INIS)
Feibelman, P.J.
1979-01-01
The goals of surface science include the understanding of surface structure, transport and chemistry. However, present activities are mainly focussed on the most basic problem, viz., what are the constituents of a given surface and where are they located. Theorists are approaching this surface characterization problem from two sides. To make better use of the data available from the many experimental surface probes, an understanding of the force laws which govern the motion of probe-particles near surfaces is being developed, and the relation between the excitation and ground state spectra of a solid are being studied. In order to develop a predictive capability regarding surface structure, a variety of intrinsic surface properties are being studied, including the nature of bonds at transition metal surfaces, the meaning of bond locality in extended systems, and the electronic factors underlying the forces which govern surface geometry. These studies often raise technical issues such as the validity of using local exchange-correlation potentials and the applicability of cluster calculations to the analysis of extended surface situations, which, however, should not obscure the main thrust of current work - empirical and predictive surface structure determination. These points are illustrated with examples from recent research and ways in which experimental surface work might assist theoretical efforts are indicated
Theory and experiments on surface diffusion
Energy Technology Data Exchange (ETDEWEB)
Silvestri, W.L.
1998-11-01
The following topics were dealt with: adatom formation and self-diffusion on the Ni(100) surface, helium atom scattering measurements, surface-diffusion parameter measurements, embedded atom method calculations.
Manifolds with cusps of rank one spectral theory and L2-index theorem
Müller, Werner
1987-01-01
The manifolds investigated in this monograph are generalizations of (Mathematical Physics and Mathematics)-rank one locally symmetric spaces. In the first part of the book the author develops spectral theory for the differential Laplacian operator associated to the so-called generalized Dirac operators on manifolds with cusps of rank one. This includes the case of spinor Laplacians on (Mathematical Physics and Mathematics)-rank one locally symmetric spaces. The time-dependent approach to scattering theory is taken to derive the main results about the spectral resolution of these operators. The second part of the book deals with the derivation of an index formula for generalized Dirac operators on manifolds with cusps of rank one. This index formula is used to prove a conjecture of Hirzebruch concerning the relation of signature defects of cusps of Hilbert modular varieties and special values of L-series. This book is intended for readers working in the field of automorphic forms and analysis on non-compact Ri...
A comprehensive spectral theory of zonal-mode dynamics in trapped electron mode turbulence
International Nuclear Information System (INIS)
Terry, P.W.; Gatto, R.; Baver, D.A.; Fernandez, E.
2005-01-01
A comprehensive, self-consistent theory for spectral dynamics in trapped electron mode (TEM) turbulence offers critical new understanding and insights into zonal-mode physics. This theory shows that 1) zonal mode structure, anisotropy, excitation, and temporal behavior arise at and from the interface of nonlinear advection and linear wave properties; 2) waves induce a marked spectral energy-transfer anisotropy that preferentially drives zonal modes relative to non zonal modes; 3) triplet correlations involving density (as opposed to those involving only flow) mediate the dominant energy transfer at long wavelengths; 4) energy transfer becomes inverse in the presence of wave anisotropy, where otherwise it is forward; 5) zonal-mode excitation is accompanied by excitation of a spectrum of damped eigenmodes, making zonal modes nonlinearly damped; and 6) the combination of anisotropic transfer to zonal modes and their nonlinear damping make this the dominant saturation mechanism for TEM turbulence. This accounts for the reduction of turbulence level by zonal modes, not zonal-flow ExB shearing. (author)
Spectral asymptotics of a strong δ′ interaction supported by a surface
International Nuclear Information System (INIS)
Exner, Pavel; Jex, Michal
2014-01-01
Highlights: • Attractive δ ′ interactions supported by a smooth surface are considered. • Surfaces can be either infinite and asymptotically planar, or compact and closed. • Spectral asymptotics is determined by the geometry of the interaction support. - Abstract: We derive asymptotic expansion for the spectrum of Hamiltonians with a strong attractive δ ′ interaction supported by a smooth surface in R 3 , either infinite and asymptotically planar, or compact and closed. Its second term is found to be determined by a Schrödinger type operator with an effective potential expressed in terms of the interaction support curvatures
Spectral and magnetic properties of hematite Fe2O3 (001) surface: results from DFT+DMFT
Kabir, Alamgir; Turkowski, Volodymyr; Rahman, Talat S.
2015-03-01
It has been demonstrated that strong correlation effects may significantly modify the spectrum of a system, in particular leading to an increase of the bandgap and to a change in the orbital occupancies, which affects the magnetic properties of the system. With this in mind, we have examined the spectral and magnetic properties of the hematite Fe2O3 film system with (001) surface orientation by using the combined density functional theory (DFT) and dynamical mean-field theory (DMFT) approach. We pay special attention to the surface geometry and electronic structure, magnetization and magnetic anisotropy (MA) of the system by performing calculations at different values of the parameters for the local Coulomb repulsion and exchange energy. To calculate the MA of the system, we propose and apply a combined Bruno model within DMFT, and demonstrate that under-coordinated surface Fe atoms contribute significantly to the MA of the film. We also compare our results with the DFT+U solution and show that the dynamical effects taken into account by the DMFT significantly affect system properties, notably leading to a decrease of the atomic magnetic moments. Work supported in part by DOE Grant No. DOE-DE-FG02-07ER46354.
Quantum field theory near surfaces of discontinuity
International Nuclear Information System (INIS)
Onishi, H.T.
1981-01-01
This work deals with the problem of a quantized scalar field propagating near a surface of discontinuity. The proper time formalism is employed to express the Green's function and stress tensor as proper time integrals of a transformation function. The transformation function is calculated by a WKB approximation which exhibits the essential singularities generated by the high frequency behavior of waves propagating near the surface. Two singularities are present, the usual direct singularity and an additional reflected singularity generated by the high frequency behavior of waves reflected by the discontinuity. The stress tensor is calculated by dimensional continuation. The results are employed to analyze energy generated by the surface
Energy Technology Data Exchange (ETDEWEB)
McFarlane, Sally A.; Gaustad, Krista L.; Mlawer, Eli J.; Long, Charles N.; Delamere, Jennifer
2011-09-01
We present a method for identifying dominant surface type and estimating high spectral resolution surface albedo at the Atmospheric Radiation Measurement (ARM) facility at the Southern Great Plains (SGP) site in Oklahoma for use in radiative transfer calculations. Given a set of 6-channel narrowband visible and near-infrared irradiance measurements from upward and downward looking multi-filter radiometers (MFRs), four different surface types (snow-covered, green vegetation, partial vegetation, non-vegetated) can be identified. A normalized difference vegetation index (NDVI) is used to distinguish between vegetated and non-vegetated surfaces, and a scaled NDVI index is used to estimate the percentage of green vegetation in partially vegetated surfaces. Based on libraries of spectral albedo measurements, a piecewise continuous function is developed to estimate the high spectral resolution surface albedo for each surface type given the MFR albedo values as input. For partially vegetated surfaces, the albedo is estimated as a linear combination of the green vegetation and non-vegetated surface albedo values. The estimated albedo values are evaluated through comparison to high spectral resolution albedo measurements taken during several Intensive Observational Periods (IOPs) and through comparison of the integrated spectral albedo values to observed broadband albedo measurements. The estimated spectral albedo values agree well with observations for the visible wavelengths constrained by the MFR measurements, but have larger biases and variability at longer wavelengths. Additional MFR channels at 1100 nm and/or 1600 nm would help constrain the high resolution spectral albedo in the near infrared region.
McFarlane, S. A.; Gaustad, K. L.; Mlawer, E. J.; Long, C. N.; Delamere, J.
2011-09-01
We present a method for identifying dominant surface type and estimating high spectral resolution surface albedo at the Atmospheric Radiation Measurement (ARM) facility at the Southern Great Plains (SGP) site in Oklahoma for use in radiative transfer calculations. Given a set of 6-channel narrowband visible and near-infrared irradiance measurements from upward and downward looking multi-filter radiometers (MFRs), four different surface types (snow-covered, green vegetation, partial vegetation, non-vegetated) can be identified. A normalized difference vegetation index (NDVI) is used to distinguish between vegetated and non-vegetated surfaces, and a scaled NDVI index is used to estimate the percentage of green vegetation in partially vegetated surfaces. Based on libraries of spectral albedo measurements, a piecewise continuous function is developed to estimate the high spectral resolution surface albedo for each surface type given the MFR albedo values as input. For partially vegetated surfaces, the albedo is estimated as a linear combination of the green vegetation and non-vegetated surface albedo values. The estimated albedo values are evaluated through comparison to high spectral resolution albedo measurements taken during several Intensive Observational Periods (IOPs) and through comparison of the integrated spectral albedo values to observed broadband albedo measurements. The estimated spectral albedo values agree well with observations for the visible wavelengths constrained by the MFR measurements, but have larger biases and variability at longer wavelengths. Additional MFR channels at 1100 nm and/or 1600 nm would help constrain the high resolution spectral albedo in the near infrared region.
Analytic models of spectral responses of fiber-grating-based interferometers on FMC theory.
Zeng, Xiangkai; Wei, Lai; Pan, Yingjun; Liu, Shengping; Shi, Xiaohui
2012-02-13
In this paper the analytic models (AMs) of the spectral responses of fiber-grating-based interferometers are derived from the Fourier mode coupling (FMC) theory proposed recently. The interferometers include Fabry-Perot cavity, Mach-Zehnder and Michelson interferometers, which are constructed by uniform fiber Bragg gratings and long-period fiber gratings, and also by Gaussian-apodized ones. The calculated spectra based on the analytic models are achieved, and compared with the measured cases and those on the transfer matrix (TM) method. The calculations and comparisons have confirmed that the AM-based spectrum is in excellent agreement with the TM-based one and the measured case, of which the efficiency is improved up to ~2990 times that of the TM method for non-uniform-grating-based in-fiber interferometers.
Spectral analysis of surface waves method to assess shear wave velocity within centrifuge models
MURILLO, Carol Andrea; THOREL, Luc; CAICEDO, Bernardo
2009-01-01
The method of the spectral analysis of surface waves (SASW) is tested out on reduced scale centrifuge models, with a specific device, called the mini Falling Weight, developed for this purpose. Tests are performed on layered materials made of a mixture of sand and clay. The shear wave velocity VS determined within the models using the SASW is compared with the laboratory measurements carried out using the bender element test. The results show that the SASW technique applied to centrifuge test...
High Dimensional Spectral Graph Theory and Non-backtracking Random Walks on Graphs
Kempton, Mark
This thesis has two primary areas of focus. First we study connection graphs, which are weighted graphs in which each edge is associated with a d-dimensional rotation matrix for some fixed dimension d, in addition to a scalar weight. Second, we study non-backtracking random walks on graphs, which are random walks with the additional constraint that they cannot return to the immediately previous state at any given step. Our work in connection graphs is centered on the notion of consistency, that is, the product of rotations moving from one vertex to another is independent of the path taken, and a generalization called epsilon-consistency. We present higher dimensional versions of the combinatorial Laplacian matrix and normalized Laplacian matrix from spectral graph theory, and give results characterizing the consistency of a connection graph in terms of the spectra of these matrices. We generalize several tools from classical spectral graph theory, such as PageRank and effective resistance, to apply to connection graphs. We use these tools to give algorithms for sparsification, clustering, and noise reduction on connection graphs. In non-backtracking random walks, we address the question raised by Alon et. al. concerning how the mixing rate of a non-backtracking random walk to its stationary distribution compares to the mixing rate for an ordinary random walk. Alon et. al. address this question for regular graphs. We take a different approach, and use a generalization of Ihara's Theorem to give a new proof of Alon's result for regular graphs, and to extend the result to biregular graphs. Finally, we give a non-backtracking version of Polya's Random Walk Theorem for 2-dimensional grids.
Classical theory of atom-surface scattering: The rainbow effect
Miret-Artés, Salvador; Pollak, Eli
2012-07-01
The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the “washboard model” in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.
A curvature theory for discrete surfaces based on mesh parallelity
Bobenko, Alexander Ivanovich; Pottmann, Helmut; Wallner, Johannes
2009-01-01
We consider a general theory of curvatures of discrete surfaces equipped with edgewise parallel Gauss images, and where mean and Gaussian curvatures of faces are derived from the faces' areas and mixed areas. Remarkably these notions are capable
On the invariant theory of Weingarten surfaces in Euclidean space
International Nuclear Information System (INIS)
Ganchev, Georgi; Mihova, Vesselka
2010-01-01
On any Weingarten surface in Euclidean space (strongly regular or rotational), we introduce locally geometric principal parameters and prove that such a surface is determined uniquely up to a motion by a special invariant function, which satisfies a natural nonlinear partial differential equation. This result can be interpreted as a solution to the Lund-Regge reduction problem for Weingarten surfaces in Euclidean space. We apply this theory to fractional-linear Weingarten surfaces and obtain the nonlinear partial differential equations describing them.
Graphs on Surfaces and the Partition Function of String Theory
Garcia-Islas, J. Manuel
2007-01-01
Graphs on surfaces is an active topic of pure mathematics belonging to graph theory. It has also been applied to physics and relates discrete and continuous mathematics. In this paper we present a formal mathematical description of the relation between graph theory and the mathematical physics of discrete string theory. In this description we present problems of the combinatorial world of real importance for graph theorists. The mathematical details of the paper are as follows: There is a com...
Surface effect theory in binary alloys: surfaces with cut-off
International Nuclear Information System (INIS)
Kumar, V.; Silva, C.E.T.G. da; Moran-Lopez, J.L.
1981-01-01
A surface effect theory in binary alloys which ore ordered with surfaces with cut-off is presented. This theory is based in a model of pair interaction between first neighbours and includes long and short range effects. The (120) surface with sup(-) (110) monoatomic cut-off and terrace in the (110) planes of an alloy with body centered cubic structure is presented as example. Results for the concentrations in all the different surface sites are given. (L.C.) [pt
Spectral analysis of surface waves method to assess shear wave velocity within centrifuge models
Murillo, Carol Andrea; Thorel, Luc; Caicedo, Bernardo
2009-06-01
The method of the spectral analysis of surface waves (SASW) is tested out on reduced scale centrifuge models, with a specific device, called the mini Falling Weight, developed for this purpose. Tests are performed on layered materials made of a mixture of sand and clay. The shear wave velocity VS determined within the models using the SASW is compared with the laboratory measurements carried out using the bender element test. The results show that the SASW technique applied to centrifuge testing is a relevant method to characterize VS near the surface.
Institute of Scientific and Technical Information of China (English)
郭志新; 郝纪祥; 张祖训; 曹子祥
1993-01-01
A chemical method is proposed to bond photo-sensitive dyes directly to the surface of polished monocrystalline silicon. A methincyanine dye and a trimethincyanine dye have been bonded covalently onto silicon surface through Si—N bond, which are characterized by XPS technique and laser Raman spectra. Photovoltaic effect has been observed with the In/dye/n-Si sandwich devices composed of the dye-bonded n-Si wafers. Significant spectral response shows the characteristic absorptance maxima of the bonded dyes.
A curvature theory for discrete surfaces based on mesh parallelity
Bobenko, Alexander Ivanovich
2009-12-18
We consider a general theory of curvatures of discrete surfaces equipped with edgewise parallel Gauss images, and where mean and Gaussian curvatures of faces are derived from the faces\\' areas and mixed areas. Remarkably these notions are capable of unifying notable previously defined classes of surfaces, such as discrete isothermic minimal surfaces and surfaces of constant mean curvature. We discuss various types of natural Gauss images, the existence of principal curvatures, constant curvature surfaces, Christoffel duality, Koenigs nets, contact element nets, s-isothermic nets, and interesting special cases such as discrete Delaunay surfaces derived from elliptic billiards. © 2009 Springer-Verlag.
Linear response theory of activated surface diffusion with interacting adsorbates
Energy Technology Data Exchange (ETDEWEB)
Marti' nez-Casado, R. [Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom); Sanz, A.S.; Vega, J.L. [Instituto de Fi' sica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 123, 28006 Madrid (Spain); Rojas-Lorenzo, G. [Instituto Superior de Tecnologi' as y Ciencias Aplicadas, Ave. Salvador Allende, esq. Luaces, 10400 La Habana (Cuba); Instituto de Fi' sica Fundamental, Consejo Superior de Investigaciones Cienti' ficas, Serrano 123, 28006 Madrid (Spain); Miret-Artes, S., E-mail: s.miret@imaff.cfmac.csic.es [Instituto de Fi' sica Fundamental, Consejo Superior de Investigaciones Cienti' ficas, Serrano 123, 28006 Madrid (Spain)
2010-05-12
Graphical abstract: Activated surface diffusion with interacting adsorbates is analyzed within the Linear Response Theory framework. The so-called interacting single adsorbate model is justified by means of a two-bath model, where one harmonic bath takes into account the interaction with the surface phonons, while the other one describes the surface coverage, this leading to defining a collisional friction. Here, the corresponding theory is applied to simple systems, such as diffusion on flat surfaces and the frustrated translational motion in a harmonic potential. Classical and quantum closed formulas are obtained. Furthermore, a more realistic problem, such as atomic Na diffusion on the corrugated Cu(0 0 1) surface, is presented and discussed within the classical context as well as within the framework of Kramer's theory. Quantum corrections to the classical results are also analyzed and discussed. - Abstract: Activated surface diffusion with interacting adsorbates is analyzed within the Linear Response Theory framework. The so-called interacting single adsorbate model is justified by means of a two-bath model, where one harmonic bath takes into account the interaction with the surface phonons, while the other one describes the surface coverage, this leading to defining a collisional friction. Here, the corresponding theory is applied to simple systems, such as diffusion on flat surfaces and the frustrated translational motion in a harmonic potential. Classical and quantum closed formulas are obtained. Furthermore, a more realistic problem, such as atomic Na diffusion on the corrugated Cu(0 0 1) surface, is presented and discussed within the classical context as well as within the framework of Kramer's theory. Quantum corrections to the classical results are also analyzed and discussed.
Surface terms and dual formulations of gauge theories
International Nuclear Information System (INIS)
Mecklenburg, W.; Mizrachi, L.
1982-09-01
Previously proposed duality transformations for a pure non-Abelian gauge theory are carried out for a Yang Mills theory with non-vanishing theta parameter. We argue that the theory is no longer self-dual even in the weak coupling limit, as there is a surface term generated by the duality transformation. This surface term has non-zero Pontryagin index hence it gets contributions from instanton type configurations only. However, it does vanish for monopoles and vortices, therefore for this set of configurations self-duality is maintained in the weak coupling region. (author)
Reconstruction of solar spectral surface UV irradiances using radiative transfer simulations.
Lindfors, Anders; Heikkilä, Anu; Kaurola, Jussi; Koskela, Tapani; Lakkala, Kaisa
2009-01-01
UV radiation exerts several effects concerning life on Earth, and spectral information on the prevailing UV radiation conditions is needed in order to study each of these effects. In this paper, we present a method for reconstruction of solar spectral UV irradiances at the Earth's surface. The method, which is a further development of an earlier published method for reconstruction of erythemally weighted UV, relies on radiative transfer simulations, and takes as input (1) the effective cloud optical depth as inferred from pyranometer measurements of global radiation (300-3000 nm); (2) the total ozone column; (3) the surface albedo as estimated from measurements of snow depth; (4) the total water vapor column; and (5) the altitude of the location. Reconstructed daily cumulative spectral irradiances at Jokioinen and Sodankylä in Finland are, in general, in good agreement with measurements. The mean percentage difference, for instance, is mostly within +/-8%, and the root mean square of the percentage difference is around 10% or below for wavelengths over 310 nm and daily minimum solar zenith angles (SZA) less than 70 degrees . In this study, we used pseudospherical radiative transfer simulations, which were shown to improve the performance of our method under large SZA (low Sun).
A density gradient theory based method for surface tension calculations
DEFF Research Database (Denmark)
Liang, Xiaodong; Michelsen, Michael Locht; Kontogeorgis, Georgios
2016-01-01
The density gradient theory has been becoming a widely used framework for calculating surface tension, within which the same equation of state is used for the interface and bulk phases, because it is a theoretically sound, consistent and computationally affordable approach. Based on the observation...... that the optimal density path from the geometric mean density gradient theory passes the saddle point of the tangent plane distance to the bulk phases, we propose to estimate surface tension with an approximate density path profile that goes through this saddle point. The linear density gradient theory, which...... assumes linearly distributed densities between the two bulk phases, has also been investigated. Numerical problems do not occur with these density path profiles. These two approximation methods together with the full density gradient theory have been used to calculate the surface tension of various...
Quantum Yang-Mills theory on arbitrary surfaces
International Nuclear Information System (INIS)
Blau, Matthias; Thompson, George
1991-05-01
Quantum Yang-Mills theory on 2-dimensional surfaces is studied. Using path integral methods general and explicit expressions are derived for the partition function and expectation values of homologically trivial and non-trivial Wilson loops on closed surfaces of any genus, as well as for the kernels on manifolds with handles and boundaries. (author). 15 refs
Quantum field theory on higher-genus Riemann surfaces
International Nuclear Information System (INIS)
Kubo, Reijiro; Yoshii, Hisahiro; Ojima, Shuichi; Paul, S.K.
1989-07-01
Quantum field theory for b-c systems is formulated on Riemann surfaces with arbitrary genus. We make use of the formalism recently developed by Krichever and Novikov. Hamiltonian is defined properly, and the Ward-Takahashi identities are derived on higher-genus Riemann surfaces. (author)
Localized Donaldson-Thomas theory of surfaces
DEFF Research Database (Denmark)
Gholampour, Amin; Sheshmani, Artan; Yau, Shing-Tung
2017-01-01
Let S be a projective simply connected complex surface and be a line bundle on S. We study the moduli space of stable compactly supported 2-dimensional sheaves on the total spaces of . The moduli space admits a ℂ∗-action induced by scaling the fibers of . We identify certain components of the...... is the canonical bundle of S, the Vafa-Witten invariants defined recently by Tanaka-Thomas, can be extracted from these localized DT invariants. VW invariants are expected to have modular properties as predicted by S-duality....
Spectral Properties of ENVISAT ASAR and QuikSCAT Surface Winds in the North Sea
DEFF Research Database (Denmark)
Karagali, Ioanna; Larsén, Xiaoli Guo; Badger, Merete
2013-01-01
as an increase in spectral density over similar wavenumber ranges as the spatial resolution increases. The 600-m SAR wind product reveals a range of wavenumbers in which the exchange processes between micro- and meso-scales occur; this range is not captured by the wind products with a resolution of 1.5 km......Spectra derived from ENVISAT Advanced Synthetic Aperture Radar (ASAR) and QuikSCAT near-surface ocean winds are investigated over the North Sea. The two sensors offer a wide range of spatial resolutions, from 600 m to 25 km, with different spatial coverage over the area of interest. This provides...... a unique opportunity to study the impact of the spatial resolution on the spectral properties of the wind over a wide range of length scales. Initially, a sub-domain in the North Sea is chosen, due to the overlap of 87 wind scenes from both sensors. The impact of the spatial resolution is manifested...
Surface representations of Wilson loop expectations in lattice gauge theory
International Nuclear Information System (INIS)
Brydges, D.C.; Giffen, C.; Durhuus, B.; Froehlich, J.
1986-01-01
Expectations of Wilson loops in lattice gauge theory with gauge group G=Z 2 , U(1) or SU(2) are expressed as weighted sums over surfaces with boundary equal to the loops labelling the observables. For G=Z 2 and U(1), the weights are all positive. For G=SU(2), the weights can have either sign depending on the Euler characteristic of the surface. Our surface (or flux sheet-) representations are partial resummations of the strong coupling expansion and provide some qualitative understanding of confinement. The significance of flux sheets with nontrivial topology for permanent confinement in the SU(2)-theory is elucidated. (orig.)
Theory of bulk-surface coupling in topological insulator films
Saha, Kush; Garate, Ion
2014-12-01
We present a quantitative microscopic theory of the disorder- and phonon-induced coupling between surface and bulk states in doped topological insulator films. We find a simple mathematical structure for the surface-to-bulk scattering matrix elements and confirm the importance of bulk-surface coupling in transport and photoemission experiments, assessing its dependence on temperature, carrier density, film thickness, and particle-hole asymmetry.
Izenberg, N. R.; Holsclaw, G. M.; Domingue, D. L.; McClintock, W. E.; Klima, R. L.; Blewett, D. T.; Helbert, J.; Head, J. W.; Sprague, A. L.; Vilas, F.; Solomon, S. C.
2012-12-01
The Mercury Atmospheric and Surface Composition Spectrometer (MASCS) on the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) spacecraft has been acquiring reflectance spectra of Mercury's surface for over 16 months. The Visible and Infrared Spectrograph (VIRS) component of MASCS has accumulated a global data set of more than 2 million spectra over the wavelength range 300-1450 nm. We have derived a set of VIRS spectral units (VSUs) from the following spectral parameters: visible brightness (R575: reflectance at 575 nm); visible/near-infrared reflectance ratio (VISr: reflectance at 415 nm to that at 750 nm); and ultraviolet reflectance ratio (UVr: reflectance at 310 nm to that at 390 nm). Five broad, slightly overlapping VSUs may be distinguished from these parameters. "Average VSU" areas have spectral parameters close to mean global values. "Dark blue VSU" areas have spectra with low R575 and high UVr. "Red VSU" areas have spectra with low UVr and higher VISr and R575 than average. "Intermediate VSU" areas have spectra with higher VISr than VSU red, generally higher R575, and a wide range of UVr. "Bright VSU" areas have high R575 and VISr and intermediate UVr. Several units defined by morphological or multispectral criteria correspond to specific VSUs, including low-reflectance material (dark blue VSU), pyroclastic deposits (red VSU), and hollows (intermediate VSU), but these VSUs generally include other types of areas as well. VSU definitions are complementary to those obtained by unsupervised clustering analysis. The global distribution of VIRS spectral units provides new information on Mercury's geological evolution. Much of Mercury's northern volcanic plains show spectral properties ranging from those of average VSU to those of red VSU, as does a large region in the southern hemisphere centered near 50°S, 245°E. Dark blue VSU material is widely distributed, with concentrations south of the northern plains, around the Rembrandt and
Tapia-Herrera, R.; Huerta-Lopez, C. I.; Martinez-Cruzado, J. A.
2009-05-01
Results of site characterization for an experimental site in the metropolitan area of Tijuana, B. C., Mexico are presented as part of the on-going research in which time series of earthquakes, ambient noise, and induced vibrations were processed with three different methods: H/V spectral ratios, Spectral Analysis of Surface Waves (SASW), and the Random Decrement Method, (RDM). Forward modeling using the wave propagation stiffness matrix method (Roësset and Kausel, 1981) was used to compute the theoretical SH/P, SV/P spectral ratios, and the experimental H/V spectral ratios were computed following the conventional concepts of Fourier analysis. The modeling/comparison between the theoretical and experimental H/V spectral ratios was carried out. For the SASW method the theoretical dispersion curves were also computed and compared with the experimental one, and finally the theoretical free vibration decay curve was compared with the experimental one obtained with the RDM. All three methods were tested with ambient noise, induced vibrations, and earthquake signals. Both experimental spectral ratios obtained with ambient noise as well as earthquake signals agree quite well with the theoretical spectral ratios, particularly at the fundamental vibration frequency of the recording site. Differences between the fundamental vibration frequencies are evident for sites located at alluvial fill (~0.6 Hz) and at sites located at conglomerate/sandstones fill (0.75 Hz). Shear wave velocities for the soft soil layers of the 4-layer discrete soil model ranges as low as 100 m/s and up to 280 m/s. The results with the SASW provided information that allows to identify low velocity layers, not seen before with the traditional seismic methods. The damping estimations obtained with the RDM are within the expected values, and the dominant frequency of the system also obtained with the RDM correlates within the range of plus-minus 20 % with the one obtained by means of the H/V spectral
Thermal, spectral, and surface properties of LED light-polymerized bulk fill resin composites.
Pişkin, Mehmet Burçin; Atalı, Pınar Yılmaz; Figen, Aysel Kantürk
2015-02-01
The aim of this study was to evaluate the thermal, spectral, and surface properties of four different bulk fill materials – SureFil SDR (SDR, Dentsplay DETREY), QuixFil (QF, Dentsplay DETREY), X-tra base (XB, Voco) X-tra fil (XF, Voco) – polymerized by light-emitting diode (LED). Resin matrix, filler type, size and amount, and photoinitiator types influence the degree of conversion. LED-cured bulk fill composites achieved sufficient polymerization. Scanning electron microscope (SEM) analysis revealed different patterns of surface roughness, depending on the composite material. Bulk fill materials showed surface characteristics similar to those of nanohybrid composites. Based on the thermal analysis results, glass transition (T(g)) and initial degradation (T(i)) temperatures changed depending on the bulk fill resin composites.
Theory of inelastic effects in resonant atom-surface scattering
International Nuclear Information System (INIS)
Evans, D.K.
1983-01-01
The progress of theoretical and experimental developments in atom-surface scattering is briefly reviewed. The formal theory of atom-surface resonant scattering is reviewed and expanded, with both S and T matrix approaches being explained. The two-potential formalism is shown to be useful for dealing with the problem in question. A detailed theory based on the S-matrix and the two-potential formalism is presented. This theory takes account of interactions between the incident atoms and the surface phonons, with resonant effects being displayed explicitly. The Debye-Waller attenuation is also studied. The case in which the atom-surface potential is divided into an attractive part V/sub a/ and a repulsive part V/sub r/ is considered at length. Several techniques are presented for handling the scattering due to V/sub r/, for the case in which V/sub r/ is taken to be the hard corrugated surface potential. The theory is used to calculate the scattered intensities for the system 4 He/LiF(001). A detailed comparison with experiment is made, with polar scans, azimuthal scans, and time-of-flight measurements being considered. The theory is seen to explain the location and signature of resonant features, and to provide reasonable overall agreement with the experimental results
Representation theory of current algebra and conformal field theory on Riemann surfaces
International Nuclear Information System (INIS)
Yamada, Yasuhiko
1989-01-01
We study conformal field theories with current algebra (WZW-model) on general Riemann surfaces based on the integrable representation theory of current algebra. The space of chiral conformal blocks defined as solutions of current and conformal Ward identities is shown to be finite dimensional and satisfies the factorization properties. (author)
Borri, Claudia; Paggi, Marco
2015-02-01
The random process theory (RPT) has been widely applied to predict the joint probability distribution functions (PDFs) of asperity heights and curvatures of rough surfaces. A check of the predictions of RPT against the actual statistics of numerically generated random fractal surfaces and of real rough surfaces has been only partially undertaken. The present experimental and numerical study provides a deep critical comparison on this matter, providing some insight into the capabilities and limitations in applying RPT and fractal modeling to antireflective and hydrophobic rough surfaces, two important types of textured surfaces. A multi-resolution experimental campaign using a confocal profilometer with different lenses is carried out and a comprehensive software for the statistical description of rough surfaces is developed. It is found that the topology of the analyzed textured surfaces cannot be fully described according to RPT and fractal modeling. The following complexities emerge: (i) the presence of cut-offs or bi-fractality in the power-law power-spectral density (PSD) functions; (ii) a more pronounced shift of the PSD by changing resolution as compared to what was expected from fractal modeling; (iii) inaccuracy of the RPT in describing the joint PDFs of asperity heights and curvatures of textured surfaces; (iv) lack of resolution-invariance of joint PDFs of textured surfaces in case of special surface treatments, not accounted for by fractal modeling.
Airborne Spectral Measurements of Surface-Atmosphere Anisotropy for Arctic Sea Ice and Tundra
Arnold, G. Thomas; Tsay, Si-Chee; King, Michael D.; Li, Jason Y.; Soulen, Peter F.
1999-01-01
Angular distributions of spectral reflectance for four common arctic surfaces: snow-covered sea ice, melt-season sea ice, snow-covered tundra, and tundra shortly after snowmelt were measured using an aircraft based, high angular resolution (1-degree) multispectral radiometer. Results indicate bidirectional reflectance is higher for snow-covered sea ice than melt-season sea ice at all wavelengths between 0.47 and 2.3 pm, with the difference increasing with wavelength. Bidirectional reflectance of snow-covered tundra is higher than for snow-free tundra for measurements less than 1.64 pm, with the difference decreasing with wavelength. Bidirectional reflectance patterns of all measured surfaces show maximum reflectance in the forward scattering direction of the principal plane, with identifiable specular reflection for the melt-season sea ice and snow-free tundra cases. The snow-free tundra had the most significant backscatter, and the melt-season sea ice the least. For sea ice, bidirectional reflectance changes due to snowmelt were more significant than differences among the different types of melt-season sea ice. Also the spectral-hemispherical (plane) albedo of each measured arctic surface was computed. Comparing measured nadir reflectance to albedo for sea ice and snow-covered tundra shows albedo underestimated 5-40%, with the largest bias at wavelengths beyond 1 pm. For snow-free tundra, nadir reflectance underestimates plane albedo by about 30-50%.
Teichmüller Theory of Bordered Surfaces
Directory of Open Access Journals (Sweden)
Leonid O. Chekhov
2007-05-01
Full Text Available We propose the graph description of Teichmüller theory of surfaces with marked points on boundary components (bordered surfaces. Introducing new parameters, we formulate this theory in terms of hyperbolic geometry. We can then describe both classical and quantum theories having the proper number of Thurston variables (foliation-shear coordinates, mapping-class group invariance (both classical and quantum, Poisson and quantum algebra of geodesic functions, and classical and quantum braid-group relations. These new algebras can be defined on the double of the corresponding graph related (in a novel way to a double of the Riemann surface (which is a Riemann surface with holes, not a smooth Riemann surface. We enlarge the mapping class group allowing transformations relating different Teichmüller spaces of bordered surfaces of the same genus, same number of boundary components, and same total number of marked points but with arbitrary distributions of marked points among the boundary components. We describe the classical and quantum algebras and braid group relations for particular sets of geodesic functions corresponding to $A_n$ and $D_n$ algebras and discuss briefly the relation to the Thurston theory.
Spectral-Modulation Characteristics of Vertical-Cavity Surface-Emitting Lasers
Vas'kovskaya, M. I.; Vasil'ev, V. V.; Zibrov, S. A.; Yakovlev, V. P.; Velichanskii, V. L.
2018-01-01
The requirements imposed on vertical-cavity surface-emitting lasers in a number of metrological problems in which optical pumping of alkali atoms is used are considered. For lasers produced by different manufacturers, these requirements are compared with the experimentally observed spectral characteristics at a constant pump current and in the microwave modulation mode. It is shown that a comparatively small number of lasers in the microwave modulation mode make it possible to obtain the spectrum required for atomic clocks based on the coherent population-trapping effect.
The impact of grid and spectral nudging on the variance of the near-surface wind speed
DEFF Research Database (Denmark)
Vincent, Claire Louise; Hahmann, Andrea N.
2015-01-01
Grid and spectral nudging are effective ways of preventing drift from large scale weather patterns in regional climate models. However, the effect of nudging on the wind-speed variance is unclear. In this study, the impact of grid and spectral nudging on near-surface and upper boundary layer wind...... nudging at and above 1150 m above ground level (AGL). Nested 5 km simulations are not nudged directly, but inherit boundary conditions from the 15 km experiments. Spatial and temporal spectra show that grid nudging causes smoothing of the wind in the 15 km domain at all wavenumbers, both at 1150 m AGL...... and near the surface where nudging is not applied directly, while spectral nudging mainly affects longer wavenumbers. Maps of mesoscale variance show spatial smoothing for both grid and spectral nudging, although the effect is less pronounced for spectral nudging. On the inner, 5 km domain, an indirect...
Spectral Properties of ENVISAT ASAR and QuikSCAT Surface Winds in the North Sea
Directory of Open Access Journals (Sweden)
Ioanna Karagali
2013-11-01
Full Text Available Spectra derived from ENVISAT Advanced Synthetic Aperture Radar (ASAR and QuikSCAT near-surface ocean winds are investigated over the North Sea. The two sensors offer a wide range of spatial resolutions, from 600 m to 25 km, with different spatial coverage over the area of interest. This provides a unique opportunity to study the impact of the spatial resolution on the spectral properties of the wind over a wide range of length scales. Initially, a sub-domain in the North Sea is chosen, due to the overlap of 87 wind scenes from both sensors. The impact of the spatial resolution is manifested as an increase in spectral density over similar wavenumber ranges as the spatial resolution increases. The 600-m SAR wind product reveals a range of wavenumbers in which the exchange processes between micro- and meso-scales occur; this range is not captured by the wind products with a resolution of 1.5 km or lower. The lower power levels of coarser resolution wind products, particularly when comparing QuikSCAT to ENVISAT ASAR, strongly suggest that the effective resolution of the wind products should be high enough to resolve the spectral properties. Spectra computed from 87 wind maps are consistent with those obtained from several thousands of samples. Long-term spectra from QuikSCAT show that during the winter, slightly higher energy content is identified compared to the other seasons.
Rational hybrid Monte Carlo algorithm for theories with unknown spectral bounds
International Nuclear Information System (INIS)
Kogut, J. B.; Sinclair, D. K.
2006-01-01
The Rational Hybrid Monte Carlo (RHMC) algorithm extends the Hybrid Monte Carlo algorithm for lattice QCD simulations to situations involving fractional powers of the determinant of the quadratic Dirac operator. This avoids the updating increment (dt) dependence of observables which plagues the Hybrid Molecular-dynamics (HMD) method. The RHMC algorithm uses rational approximations to fractional powers of the quadratic Dirac operator. Such approximations are only available when positive upper and lower bounds to the operator's spectrum are known. We apply the RHMC algorithm to simulations of 2 theories for which a positive lower spectral bound is unknown: lattice QCD with staggered quarks at finite isospin chemical potential and lattice QCD with massless staggered quarks and chiral 4-fermion interactions (χQCD). A choice of lower bound is made in each case, and the properties of the RHMC simulations these define are studied. Justification of our choices of lower bounds is made by comparing measurements with those from HMD simulations, and by comparing different choices of lower bounds
Spectral emission from the alkali inductively-coupled plasma: Theory and experiment
Bazurto, R.; Huang, M.; Camparo, J.
2018-04-01
The weakly-ionized, alkali inductively-coupled plasma (ICP) has a long history as the light source for optical pumping. Today, its most significant application is perhaps in the rubidium atomic frequency standard (RAFS), arguably the workhorse of atomic timekeeping in space, where it is crucial to the RAFS' functioning and performance (and routinely referred to as the RAFS' "rf-discharge lamp"). In particular, the photon flux from the lamp determines the signal-to-noise ratio of the device, and variations in ICP brightness define the long-term frequency stability of the atomic clock as a consequence of the ac-Stark shift (i.e., the light-shift). Given the importance of Rb atomic clocks to diverse satellite navigation systems (e.g., GPS, Galileo, BeiDou) - and thereby the importance of alkali ICPs to these systems - it is somewhat surprising to find that the physical processes occurring within the discharge are not well understood. As a consequence, researchers do not understand how to improve the spectral emission from the lamp except at a trial-and-error level, nor do they fully understand the nonlinear mechanisms that result in ICP light instability. Here, we take a first step in developing an intuitive, semi-quantitative model of the alkali rf-discharge lamp, and we perform a series of experiments to validate the theory's predictions.
Delange, Pascal; Backes, Steffen; van Roekeghem, Ambroise; Pourovskii, Leonid; Jiang, Hong; Biermann, Silke
2018-04-01
The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern condensed matter theory. Here, we review, apply and discuss novel approaches to spectral properties of correlated electron materials, assessing current day predictive capabilities of electronic structure calculations. In particular, we focus on the recent Screened Exchange Dynamical Mean-Field Theory scheme and its relation to generalized Kohn-Sham Theory. These concepts are illustrated on the transition metal pnictide BaCo2As2 and elemental zinc and cadmium.
BRST quantization of superconformal theories on higher genus Riemann surfaces
International Nuclear Information System (INIS)
Leman Kuang
1992-01-01
A complex contour integral method is constructed and applied to the Becchi-Rouet-Stora-Tyutin (BRST) quantization procedure of string theories on higher genus Riemann surfaces with N=0 and 1 Krichever-Novikov (KN) algebras. This method makes calculations very simple. It is shown that the critical spacetime dimension of the string theories on a genus-g Riemann surface equals that of the string theories on a genus-zero Riemann surface, and that the 'Regge intercepts' in the genus-g case are α(g)=1-3/4g-9/8g 2 and 1/2-3/4g-17/16g 2 for bosonic strings and superstrings, respectively. (orig.)
Quantum field theory on higher-genus Riemann surfaces, 2
International Nuclear Information System (INIS)
Kubo, Reijiro; Ojima, Shuichi.
1990-08-01
Quantum field theory for closed bosonic string systems is formulated on arbitrary higher-genus Riemann surfaces in global operator formalism. Canonical commutation relations between bosonic string field X μ and their conjugate momenta P ν are derived in the framework of conventional quantum field theory. Problems arising in quantizing bosonic systems are considered in detail. Applying the method exploited in the preceding paper we calculate Ward-Takahashi identities. (author)
Li, Zhenchao; Yang, Jiaxi; Gao, Xiaoqing; Zheng, Zhiyuan; Yu, Ye; Hou, Xuhong; Wei, Zhigang
2018-02-01
The understanding of surface spectral radiation and reflected radiation characteristics of different surfaces in different climate zones aids in the interpretation of regional surface energy transfers and the development of land surface models. This study analysed surface spectral radiation variations and corresponding surface albedo characteristics at different wavelengths as well as the relationship between 5-cm soil moisture and surface albedo on typical sunny days during the winter wheat growth period. The analysis was conducted using observational Loess Plateau winter wheat data from 2015. The results show that the ratio of atmospheric downward radiation to global radiation on typical sunny days is highest for near-infrared wavelengths, followed by visible wavelengths and ultraviolet wavelengths, with values of 57.3, 38.7 and 4.0%, respectively. The ratio of reflected spectral radiation to global radiation varies based on land surface type. The visible radiation reflected by vegetated surfaces is far less than that reflected by bare ground, with surface albedos of 0.045 and 0.27, respectively. Thus, vegetated surfaces absorb more visible radiation than bare ground. The atmospheric downward spectral radiation to global radiation diurnal variation ratios vary for near-infrared wavelengths versus visible and ultraviolet wavelengths on typical sunny days. The near-infrared wavelengths ratio is higher in the morning and evening and lower at noon. The visible and ultraviolet wavelengths ratios are lower in the morning and evening and higher at noon. Visible and ultraviolet wavelength surface albedo is affected by 5-cm soil moisture, demonstrating a significant negative correlation. Excluding near-infrared wavelengths, correlations between surface albedo and 5-cm soil moisture pass the 99% confidence test at each wavelength. The correlation with 5-cm soil moisture is more significant at shorter wavelengths. However, this study obtained surface spectral radiation
Directory of Open Access Journals (Sweden)
J. Delamere
2011-09-01
Full Text Available We present a method for identifying dominant surface type and estimating high spectral resolution surface albedo at the Atmospheric Radiation Measurement (ARM facility at the Southern Great Plains (SGP site in Oklahoma for use in radiative transfer calculations. Given a set of 6-channel narrowband visible and near-infrared irradiance measurements from upward and downward looking multi-filter radiometers (MFRs, four different surface types (snow-covered, green vegetation, partial vegetation, non-vegetated can be identified. A normalized difference vegetation index (NDVI is used to distinguish between vegetated and non-vegetated surfaces, and a scaled NDVI index is used to estimate the percentage of green vegetation in partially vegetated surfaces. Based on libraries of spectral albedo measurements, a piecewise continuous function is developed to estimate the high spectral resolution surface albedo for each surface type given the MFR albedo values as input. For partially vegetated surfaces, the albedo is estimated as a linear combination of the green vegetation and non-vegetated surface albedo values. The estimated albedo values are evaluated through comparison to high spectral resolution albedo measurements taken during several Intensive Observational Periods (IOPs and through comparison of the integrated spectral albedo values to observed broadband albedo measurements. The estimated spectral albedo values agree well with observations for the visible wavelengths constrained by the MFR measurements, but have larger biases and variability at longer wavelengths. Additional MFR channels at 1100 nm and/or 1600 nm would help constrain the high resolution spectral albedo in the near infrared region.
Kawase, H.; Nagashima, F.; Matsushima, S.; Sanchez-Sesma, F. J.
2013-05-01
Horizontal-to-vertical spectral ratios (HVRs) of microtremors have been traditionally interpreted theoretically as representing the Rayleigh wave ellipticity or just utilized a convenient tool to extract predominant periods of ground. However, based on the diffuse field theory (Sánchez-Sesma et al., 2011) the microtremor H/V spectral ratios (MHVRs) correspond to the square root of the ratio of the imaginary part of horizontal displacement for a horizontally applied unit harmonic load and the imaginary part of vertical displacement for a vertically applied unit load. The same diffuse field concept leads us to derive a simple formula for earthquake HVRs (EHVRs), that is, the ratio of the horizontal motion on the surface for a vertical incidence of S wave divided by the vertical motion on the surface for a vertical incidence of P wave with a fixed coefficient (Kawase et al., 2011). The difference for EHVRs comes from the fact that primary contribution of earthquake motions would be of plane body waves. Traditionally EHVRs are interpreted as the responses of inclined SV wave incidence only for their S wave portions. Without these compact theoretical solutions, EHVRs and MHVRs are either considered to be very similar/equivalent, or totally different in the previous studies. With these theoretical solutions we need to re-focus our attention on the difference of HVRs. Thus we have compared here HVRs at several dozens of strong motion stations in Japan. When we compared observed HVRs we found that EHVRs tend to be higher in general than the MHVRs, especially around their peaks. As previously reported, their general shapes share the common features. Especially their fundamental peak and trough frequencies show quite a good match to each other. However, peaks in EHVRs in the higher frequency range would not show up in MHVRs. When we calculated theoretical HVRs separately at these target sites, their basic characteristics correspond to these observed differences. At this
Surface loading of a viscoelastic earth-I. General theory
Tromp, Jeroen; Mitrovica, Jerry X.
1999-06-01
We present a new normal-mode formalism for computing the response of an aspherical, self-gravitating, linear viscoelastic earth model to an arbitrary surface load. The formalism makes use of recent advances in the theory of the Earth's free oscillations, and is based upon an eigenfunction expansion methodology, rather than the tradi-tional Love-number approach to surface-loading problems. We introduce a surface-load representation theorem analogous to Betti's reciprocity relation in seismology. Taking advantage of this theorem and the biorthogonality of the viscoelastic modes, we determine the complete response to a surface load in the form of a Green's function. We also demonstrate that each viscoelastic mode has its own unique energy partitioning, which can be used to characterize it. In subsequent papers, we apply the theory to spherically symmetric and aspherical earth models.
Classical theory of rotational rainbow scattering from uncorrugated surfaces
International Nuclear Information System (INIS)
Khodorkovsky, Yuri; Averbukh, Ilya Sh; Pollak, Eli
2010-01-01
A classical perturbation theory is developed to study rotational rainbow scattering of molecules from uncorrugated frozen surfaces. Considering the interaction of the rigid rotor with the translational motion towards the surface to be weak allows for a perturbative treatment, in which the known zeroth order motion is that of a freely rotating molecule hitting a surface. Using perturbation theory leads to explicit expressions for the angular momentum deflection function with respect to the initial orientational angle of the rotor that are valid for any magnitude of the initial angular momentum. The rotational rainbows appear as peaks both in the final angular momentum and rotational energy distributions, as well as peaks in the angular distribution, although the surface is assumed to be uncorrugated. The derived analytic expressions are compared with numerical simulation data. Even when the rotational motion is significantly coupled to the translational motion, the predictions of the perturbative treatment remain qualitatively correct.
Fluorescence spectral imaging as a tool for locating uranium deposited on surfaces - 16089
International Nuclear Information System (INIS)
Monts, David L.; Wang, Guangjun; Su, Yi; Jang, Ping-Rey; Waggoner, Charles A.
2009-01-01
In the environment, metallic uranium readily oxidizes to form uranium compounds that contain the uranyl (UO 2 +2 ) moiety. For more than a hundred and fifty years, it has been known that when illuminated with ultraviolet (UV) light, uranyl compounds exhibit characteristic fluorescence in the visible region (450-650 nm). We report our efforts to develop a transportable, quantitative Fluorescence Spectral Imaging (FSI) system as a tool for locating and quantifying uranyl compounds dispersed in soils and on other surfaces. A project is underway to develop a set of sensors to locate expended depleted uranium (DU) rounds and to process soil and debris to recover the material from domestic firing ranges. The FSI system can also be utilized to monitor excavation of DU munitions and separation of uranyl compounds from soils. FSI images are acquired by illuminating a surface with a UV light and using a narrow band pass filter on a camera, recording an image of the resulting fluorescence. The FSI image provides both spatial and spectral information. The FSI system is described and its performance characterized using field samples. (authors)
Development of Fluorescence Spectral Imaging for Location of Uranium Deposited on Surfaces
International Nuclear Information System (INIS)
Monts, D.L.; Wang, G.; Su, Y.; Jang, P.R.; Waggoner, Ch.A.
2009-01-01
Since the 1980's, depleted uranium (DU) has been the primary material used by the US military in armor-piercing rounds. Domestic firing ranges that have been used for DU munitions training purposes are located around the country and have varying extents of contamination by other types of projectiles. A project is underway to develop a set of sensors to locate expended DU rounds and to process soil and debris to recover the material. In the environment, metallic DU readily oxidizes to form uranium compounds that contain the uranyl (UO 2 +2 ) moiety. For more than a hundred and fifty years, it has been known that when illuminated with ultraviolet (UV) light, uranyl compounds exhibit characteristic fluorescence in the visible region (450 - 650 nm). We report our efforts to develop a transportable, quantitative Fluorescence Spectral Imaging (FSI) system to locate and quantify uranyl compounds dispersed in soils and on other surfaces on domestic firing ranges; this system can also be utilized to monitor excavation of DU munitions and separation of uranyl compounds from soils. FSI images are acquired by illuminating a surface with a UV light and using a narrow band pass filter on a camera, recording an image of the resulting fluorescence. FSI images provide both spatial and spectral information. The FSI system is described and its performance characterized in the field and also by using field samples. The development and characterization of an improved transportable FSI system is presented. The applicability of this system for detection of uranium compounds deposited on surfaces for Decontaminating and Decommissioning (D and D) activities is discussed. We have successfully demonstrated in situ a first-generation, transportable Fluorescence Spectral Imaging (FSI) system for locating uranyl compounds dispersed in soils and on other surfaces of a domestic firing range. FSI images provide both spatial and spectral information. FSI images are acquired by illuminating a
Rotational Spectral Unmixing of Exoplanets: Degeneracies between Surface Colors and Geography
Energy Technology Data Exchange (ETDEWEB)
Fujii, Yuka [NASA Goddard Institute for Space Studies, New York, NY 10025 (United States); Lustig-Yaeger, Jacob [Astronomy Department, University of Washington, Box 951580, Seattle, WA 98195 (United States); Cowan, Nicolas B., E-mail: yuka.fujii.ebihara@gmail.com [Department of Earth and Planetary Sciences, McGill University, Montreal, Quebec, H3A 0E8 (Canada)
2017-11-01
Unmixing the disk-integrated spectra of exoplanets provides hints about heterogeneous surfaces that we cannot directly resolve in the foreseeable future. It is particularly important for terrestrial planets with diverse surface compositions like Earth. Although previous work on unmixing the spectra of Earth from disk-integrated multi-band light curves appeared successful, we point out a mathematical degeneracy between the surface colors and their spatial distributions. Nevertheless, useful constraints on the spectral shape of individual surface types may be obtained from the premise that albedo is everywhere between 0 and 1. We demonstrate the degeneracy and the possible constraints using both mock data based on a toy model of Earth, as well as real observations of Earth. Despite the severe degeneracy, we are still able to recover an approximate albedo spectrum for an ocean. In general, we find that surfaces are easier to identify when they cover a large fraction of the planet and when their spectra approach zero or unity in certain bands.
Rotational Spectral Unmixing of Exoplanets: Degeneracies Between Surface Colors and Geography
Fujii, Yuka; Lustig-Yaeger, Jacob; Cowan, Nicolas B.
2017-01-01
Unmixing the disk-integrated spectra of exoplanets provides hints about heterogeneous surfaces that we cannot directly resolve in the foreseeable future. It is particularly important for terrestrial planets with diverse surface compositions like Earth. Although previous work on unmixing the spectra of Earth from disk-integrated multi-band light curves appeared successful, we point out a mathematical degeneracy between the surface colors and their spatial distributions. Nevertheless, useful constraints on the spectral shape of individual surface types may be obtained from the premise that albedo is everywhere between 0 and 1. We demonstrate the degeneracy and the possible constraints using both mock data based on a toy model of Earth, as well as real observations of Earth. Despite the severe degeneracy, we are still able to recover an approximate albedo spectrum for an ocean. In general, we find that surfaces are easier to identify when they cover a large fraction of the planet and when their spectra approach zero or unity in certain bands.
Sewing constraints for conformal field theories on surfaces with boundaries
International Nuclear Information System (INIS)
Lewellen, D.C.
1992-01-01
In a conformal field theory, correlation functions on any Riemann surface are in principle unambiguously defined by sewing together three-point functions on the sphere, provided that the four-point functions on the sphere are crossing symmetric, and the one-point functions on the torus are modular covariant. In this work we extend Sonoda's proof of this result to conformal field theories defined on surfaces with boundaries. Four additional sewing constraints arise; three on the half-plane and one on the cylinder. These relate the various OPE coefficients in the theory (bulk, boundary, and bulk-boundary) to one another. In rational theories these relations can be expressed in terms of data arising solely within the bulk theory: The matrix S which implements modular transformations on the characters, and the matrices implementing duality transformations on the four-point conformal-block functions. As an example we solve these relations for the boundary and bulk-boundary structure constants in the Ising model with all possible conformally invariant boundary conditions. The role of the basic sewing constraints in the construction of open string theories is discussed. (orig.)
Density functional theory in surface science and heterogeneous catalysis
DEFF Research Database (Denmark)
Nørskov, Jens Kehlet; Scheffler, M.; Toulhoat, H.
2006-01-01
Solid surfaces are used extensively as catalysts throughout the chemical industry, in the energy sector, and in environmental protection. Recently, density functional theory has started providing new insight into the atomic-scale mechanisms of heterogeneous catalysis, helping to interpret the large...
Density functional theory in surface chemistry and catalysis
DEFF Research Database (Denmark)
Nørskov, Jens Kehlet; Abild-Pedersen, Frank; Studt, Felix
2011-01-01
Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future...
Kinetic theory of surface waves in plasma jets
International Nuclear Information System (INIS)
Shokri, B.
2002-01-01
The kinetic theory analysis of surface waves propagating along a semi-bounded plasma jet is presented. The frequency spectra and their damping rate are obtained in both the high and low frequency regions. Finally, the penetration of the static field in the plasma jet under the condition that the plasma jet velocity is smaller than the sound velocity is studied
Chern-Simons theory and three-dimensional surfaces
International Nuclear Information System (INIS)
Guven, Jemal
2007-01-01
There are two natural Chern-Simons theories associated with the embedding of a three-dimensional surface in Euclidean space: one is constructed using the induced metric connection and involves only the intrinsic geometry? the other is extrinsic and uses the connection associated with the gauging of normal rotations. As such, the two theories appear to describe very different aspects of the surface geometry. Remarkably, at a classical level, they are equivalent. In particular, it will be shown that their stress tensors differ only by a null contribution. Their Euler-Lagrange equations provide identical constraints on the normal curvature. A new identity for the Cotton tensor is associated with the triviality of the Chern-Simons theory for embedded hypersurfaces implied by this equivalence
Kramer, G.Y.; Besse, S.; Dhingra, D.; Nettles, J.; Klima, R.; Garrick-Bethell, I.; Clark, Roger N.; Combe, J.-P.; Head, J. W.; Taylor, L.A.; Pieters, C.M.; Boardman, J.; McCord, T.B.
2011-01-01
We examined the lunar swirls using data from the Moon Mineralogy Mapper (M3). The improved spectral and spatial resolution of M3 over previous spectral imaging data facilitates distinction of subtle spectral differences, and provides new information about the nature of these enigmatic features. We characterized spectral features of the swirls, interswirl regions (dark lanes), and surrounding terrain for each of three focus regions: Reiner Gamma, Gerasimovich, and Mare Ingenii. We used Principle Component Analysis to identify spectrally distinct surfaces at each focus region, and characterize the spectral features that distinguish them. We compared spectra from small, recent impact craters with the mature soils into which they penetrated to examine differences in maturation trends on- and off-swirl. Fresh, on-swirl crater spectra are higher albedo, exhibit a wider range in albedos and have well-preserved mafic absorption features compared with fresh off-swirl craters. Albedoand mafic absorptions are still evident in undisturbed, on-swirl surface soils, suggesting the maturation process is retarded. The spectral continuum is more concave compared with off-swirl spectra; a result of the limited spectral reddening being mostly constrained to wavelengths less than ∼1500 nm. Off-swirl spectra show very little reddening or change in continuum shape across the entire M3 spectral range. Off-swirl spectra are dark, have attenuated absorption features, and the narrow range in off-swirl albedos suggests off-swirl regions mature rapidly. Spectral parameter maps depicting the relative OH surface abundance for each of our three swirl focus regions were created using the depth of the hydroxyl absorption feature at 2.82 μm. For each of the studied regions, the 2.82 μm absorption feature is significantly weaker on-swirl than off-swirl, indicating the swirls are depleted in OH relative to their surroundings. The spectral characteristics of the swirls and adjacent terrains
Wang, Hong-Fei
2016-12-01
Sum-frequency generation vibrational spectroscopy (SFG-VS) was first developed in the 1980s and it has been proven a uniquely sensitive and surface/interface selective spectroscopic probe for characterization of the structure, conformation and dynamics of molecular surfaces and interfaces. In recent years, there have been many progresses in the development of methodology and instrumentation in the SFG-VS toolbox that have significantly broadened the application to complex molecular surfaces and interfaces. In this review, after presenting a unified view on the theory and methodology focusing on the SFG-VS spectral lineshape, as well as the new opportunities in SFG-VS applications with such developments, some of the controversial issues that have been puzzling the community are discussed. The aim of this review is to present to the researchers and students interested in molecular surfaces and interfacial sciences up-to-date perspectives complementary to the existing textbooks and reviews on SFG-VS.
Energy Technology Data Exchange (ETDEWEB)
Morgan, F. Dale; Sogade, John
2004-12-14
This project was designed as a broad foundational study of spectral induced polarization (SIP) for characterization of contaminated sites. It encompassed laboratory studies of the effects of chemistry on induced polarization, development of 3D forward modeling and inversion codes, and investigations of inductive and capacitive coupling problems. In the laboratory part of the project a physico-chemical model developed in this project was used to invert laboratory IP spectra for the grain size and the effective grain size distribution of the sedimentary rocks as well as the formation factor, porosity, specific surface area, and the apparent fractal dimension. Furthermore, it was established that the IP response changed with the solution chemistry, the concentration of a given solution chemistry, valence of the constituent ions, and ionic radius. In the field part of the project, a 3D complex forward and inverse model was developed. It was used to process data acquired at two frequencies (1/16 Hz and 1/ 4Hz) in a cross-borehole configuration at the A-14 outfall area of the Savannah River Site (SRS) during March 2003 and June 2004. The chosen SRS site was contaminated with Tetrachloroethylene (TCE) and Trichloroethylene (PCE) that were disposed in this area for several decades till the 1980s. The imaginary conductivity produced from the inverted 2003 data correlated very well with the log10 (PCE) concentration derived from point sampling at 1 ft spacing in five ground-truth boreholes drilled after the data acquisition. The equivalent result for the 2004 data revealed that there were significant contaminant movements during the period March 2003 and June 2004, probably related to ground-truth activities and nearby remediation activities. Therefore SIP was successfully used to develop conceptual models of volume distributions of PCE/TCE contamination. In addition, the project developed non-polarizing electrodes that can be deployed in boreholes for years. A total of 28
Design of structurally colored surfaces based on scalar diffraction theory
DEFF Research Database (Denmark)
Johansen, Villads Egede; Andkjær, Jacob Anders; Sigmund, Ole
2014-01-01
In this paper we investigate the possibility of controlling the color and appearance of surfaces simply by modifying the height profile of the surface on a nanoscale level. The applications for such methods are numerous: new design possibilities for high-end products, color engraving on any highly...... reflective surface, paint-free text and coloration, UV-resistant coloring, etc. In this initial study, the main focus is on finding a systematic way to obtain these results. For now the simulation and optimization is based on a simple scalar diffraction theory model. From the results, several design issues...
Recent developments in the theory of positrons at surfaces
International Nuclear Information System (INIS)
Walker, A.B.
1989-01-01
Positron beams of ever brighter intensity are now establishing themselves as a novel surface probe enabling a wide variety of spectroscopies. The production of high positron intensities and exploitation of the beams depends critically on our understanding of the complex behaviour of positrons at and near surfaces. I will review progress on the theory of positron-surface interactions and of the implantation and diffusion of low energy positrons. Applications of this theory to a variety of experimental techniques such as ACAR (Angular Correlation by Annihilation Radiation) spectra, angle resolved positronium (Ps) spectroscopy, REPELS (Reemitted Positron Energy Loss Spectroscopy), LEPD (Low Energy Positron Diffraction) and measurements of defect profiles will be discussed. 24 refs. (author)
Zhang, Yi-long; Liu, Le; Guo, Jun; Zhang, Peng-fei; Guo, Ji-hua; Ma, Hui; He, Yong-hong
2015-02-01
Surface plasmon resonance (SPR) sensors with spectral interrogation can adopt fiber to transmit light signals, thus leaving the sensing part separated, which is very convenient for miniaturization, remote-sensing and on-site analysis. Symmetrical optical waveguide (SOW) SPR has the same refractive index of the-two buffer media layers adjacent to the metal film, resulting in longer propagation distance, deeper penetration depth and better performance compared to conventional SPR In the present paper, we developed a symmetrical optical, waveguide (SOW) SPR sensor with wavelength interrogation. In the system, MgF2-Au-MgF2 film was used as SOW module for glucose sensing, and a fiber based light source and detection was used in the spectral interrogation. In the experiment, a refractive index resolution of 2.8 x 10(-7) RIU in fluid protocol was acquired. This technique provides advantages of high resolution and could have potential use in compact design, on-site analysis and remote sensing.
Jain, Amber; Herman, Michael F; Ouyang, Wenjun; Subotnik, Joseph E
2015-10-07
We provide an in-depth investigation of transmission coefficients as computed using the augmented-fewest switches surface hopping algorithm in the low energy regime. Empirically, microscopic reversibility is shown to hold approximately. Furthermore, we show that, in some circumstances, including decoherence on top of surface hopping calculations can help recover (as opposed to destroy) oscillations in the transmission coefficient as a function of energy; these oscillations can be studied analytically with semiclassical scattering theory. Finally, in the spirit of transition state theory, we also show that transmission coefficients can be calculated rather accurately starting from the curve crossing point and running trajectories forwards and backwards.
Nonabelian Jacobian of projective surfaces geometry and representation theory
Reider, Igor
2013-01-01
The Jacobian of a smooth projective curve is undoubtedly one of the most remarkable and beautiful objects in algebraic geometry. This work is an attempt to develop an analogous theory for smooth projective surfaces - a theory of the nonabelian Jacobian of smooth projective surfaces. Just like its classical counterpart, our nonabelian Jacobian relates to vector bundles (of rank 2) on a surface as well as its Hilbert scheme of points. But it also comes equipped with the variation of Hodge-like structures, which produces a sheaf of reductive Lie algebras naturally attached to our Jacobian. This constitutes a nonabelian analogue of the (abelian) Lie algebra structure of the classical Jacobian. This feature naturally relates geometry of surfaces with the representation theory of reductive Lie algebras/groups. This work’s main focus is on providing an in-depth study of various aspects of this relation. It presents a substantial body of evidence that the sheaf of Lie algebras on the nonabelian Jacobian is an effic...
Widespread distribution of OH/H2O on the lunar surface inferred from spectral data.
Bandfield, Joshua L; Poston, Michael J; Klima, Rachel L; Edwards, Christopher S
2018-01-01
Remote sensing data from lunar orbiters have revealed spectral features consistent with the presence of OH or H 2 O on the lunar surface. Analyses of data from the Moon Mineralogy Mapper spectrometer onboard the Chandryaan-1 spacecraft have suggested that OH/H 2 O is recycled on diurnal timescales and persists only at high latitudes. However, the spatial distribution and temporal variability of the OH/H 2 O, as well as its source, remain uncertain. Here we incorporate a physics-based thermal correction into analysis of reflectance spectra from the Moon Mineralogy Mapper and find that prominent absorption features consistent with OH/H 2 O can be present at all latitudes, local times, and surface types examined. This suggests the widespread presence of OH/H 2 O on the lunar surface without significant diurnal migration. We suggest that the spectra are consistent with the production of OH in space weathered materials by the solar wind implantation of H + and formation of OH at crystal defect sites, as opposed to H 2 O sourced from the lunar interior. Regardless of the specific composition or formation mechanism, we conclude that OH/H 2 O can be present on the Moon under thermal conditions more wide-ranging than previously recognized.
Effective field theories for superconducting systems with multiple Fermi surfaces
Energy Technology Data Exchange (ETDEWEB)
Braga, P.R., E-mail: pedro.rangel.braga@gmail.com [Departamento de Física Teórica, Instituto de Física, UERJ - Universidade do Estado do Rio de Janeiro, Rua São Francisco Xavier 524, 20550-013 Maracanã, Rio de Janeiro (Brazil); Granado, D.R., E-mail: diegorochagrana@uerj.br [Departamento de Física Teórica, Instituto de Física, UERJ - Universidade do Estado do Rio de Janeiro, Rua São Francisco Xavier 524, 20550-013 Maracanã, Rio de Janeiro (Brazil); Department of Physics and Astronomy, Ghent University, Krijgslaan 281-S9, 9000 Gent (Belgium); Guimaraes, M.S., E-mail: msguimaraes@uerj.br [Departamento de Física Teórica, Instituto de Física, UERJ - Universidade do Estado do Rio de Janeiro, Rua São Francisco Xavier 524, 20550-013 Maracanã, Rio de Janeiro (Brazil); Wotzasek, C., E-mail: clovis@if.ufrj.br [Instituto de Física, Universidade Federal do Rio de Janeiro, 21941-972, Rio de Janeiro (Brazil)
2016-11-15
In this work we investigate the description of superconducting systems with multiple Fermi surfaces. For the case of one Fermi surface we re-obtain the result that the superconductor is more precisely described as a topological state of matter. Studying the case of more than one Fermi surface, we obtain the effective theory describing a time reversal symmetric topological superconductor. These results are obtained by employing a general procedure to construct effective low energy actions describing states of electromagnetic systems interacting with charges and defects. The procedure consists in taking into account the proliferation or dilution of these charges and defects and its consequences for the low energy description of the electromagnetic response of the system. We find that the main ingredient entering the low energy characterization of the system with more than one Fermi surface is a non-conservation of the canonical supercurrent triggered by particular vortex configurations.
Surface charge algebra in gauge theories and thermodynamic integrability
International Nuclear Information System (INIS)
Barnich, Glenn; Compere, Geoffrey
2008-01-01
Surface charges and their algebra in interacting Lagrangian gauge field theories are constructed out of the underlying linearized theory using techniques from the variational calculus. In the case of exact solutions and symmetries, the surface charges are interpreted as a Pfaff system. Integrability is governed by Frobenius' theorem and the charges associated with the derived symmetry algebra are shown to vanish. In the asymptotic context, we provide a generalized covariant derivation of the result that the representation of the asymptotic symmetry algebra through charges may be centrally extended. Comparison with Hamiltonian and covariant phase space methods is made. All approaches are shown to agree for exact solutions and symmetries while there are differences in the asymptotic context
Complex of spectral techniques for remote monitoring of oil spills on water surface
International Nuclear Information System (INIS)
Patsayeva, S.; Yuzhakov, V.; Barbini, R.; Fantini, R.; Frassanito, C.; Palucci, A.; Varlamov, V.
1999-01-01
Spectral properties of oil films on water surfaces were studied under laboratory conditions. A laser fluorosensor was used to measure fluorescence response; fluorescence decay measurements were also performed. Differences in decay time were noted for different mineral oils (ranging from 1 ns to 3.5 ns) and for refined oils (which ranged from 3.5 ns to 8 ns). Film thickness was estimated by calculating the wavelength -dependent absorption of the mineral oil. This new approach is independent of many accidental factors, and does not demand the a priori measured signal from clean water which is required by the more conventional method of suppression of the water Raman integral signal. These experiments confirmed the suitability of fluorescent spectroscopy as a very sensitive tool for oil detection and mapping, however, when applied to quantitative measurement or oil recognition in remote sensing, care must be taken to account for the factors influencing fluorescence response of mineral oil. It was also shown that fluorescence decay time is a useful technique to characterize the type of mineral oil spilled on water surface in that it provides a means to distinguish between the various types, using time-resolved spectra. 12 refs., 1 tab., 4 figs
Soulen, Peter F.; King, Michael D.; Tsay, Si-Chee; Arnold, G. Thomas; Li, Jason Y.
2000-04-01
During the SCAR-A, Kuwait Oil Fire Smoke Experiment, and TARFOX deployments, angular distributions of spectral reflectance for various surfaces were measured using the scanning Cloud Absorption Radiometer (CAR) mounted on the nose of the University of Washington C-131A research aircraft. The CAR contains 13 narrowband spectral channels between 0.47 and 2.3 μm with a 190° scan aperture (5° before zenith to 5° past nadir) and 1° instantaneous field of view. The bidirectional reflectance is obtained by flying a clockwise circular orbit above the surface, resulting in a ground track approximately 3 km in diameter within about 2 min. Spectral bidirectional reflectances of four surfaces are presented: the Great Dismal Swamp in Virginia with overlying haze layer, the Saudi Arabian Desert and the Persian Gulf in the Middle East, and the Atlantic Ocean measured east of Richmond, Virginia. Although the CAR measurements are contaminated by atmospheric effects, results show distinct spectral characteristics for various types of surface-atmosphere systems, including hot spots, limb brightening and darkening, and Sun glint. In addition, the hemispherical albedo of each surface-atmosphere system is calculated directly by integrating over all high angular-resolution CAR measurements for each spectral channel. Comparing the nadir reflectance with the overall hemispherical albedo of each surface, we find that using nadir reflectances as a surrogate for hemispherical albedo can cause albedos to be underestimated by as much as 95% and overestimated by up to 160%, depending on the type of surface and solar zenith angle.
Nonlinear mean field theory for nuclear matter and surface properties
International Nuclear Information System (INIS)
Boguta, J.; Moszkowski, S.A.
1983-01-01
Nuclear matter properties are studied in a nonlinear relativistic mean field theory. We determine the parameters of the model from bulk properties of symmetric nuclear matter and a reasonable value of the effective mass. In this work, we stress the nonrelativistic limit of the theory which is essentially equivalent to a Skyrme hamiltonian, and we show that most of the results can be obtained, to a good approximation, analytically. The strength of the required parameters is determined from the binding energy and density of nuclear matter and the effective nucleon mass. For realistic values of the parameters, the nonrelativistic approximation turns out to be quite satisfactory. Using reasonable values of the parameters, we can account for other key properties of nuclei, such as the spin-orbit coupling, surface energy, and diffuseness of the nuclear surface. Also the energy dependence of the nucleon-nucleus optical model is accounted for reasonably well except near the Fermi surface. It is found, in agreement with empirical results, that the Landau parameter F 0 is quite small in normal nuclear matter. Both density dependence and momentum dependence of the NN interaction, but especially the former, are important for nuclear saturation. The required scalar and vector coupling constants agree fairly well with those obtained from analyses of NN scattering phase shifts with one-boson-exchange models. The mean field theory provides a semiquantitative justification for the weak Skyrme interaction in odd states. The strength of the required nonlinear term is roughly consistent with that derived using a new version of the chiral mean field theory in which the vector mass as well as the nucleon mass is generated by the sigma-field. (orig.)
Turbulent lubrication theory considering the surface roughness effects, 2
International Nuclear Information System (INIS)
Hashimoto, Hiromu; Wada, Sanae; Kobayashi, Toshinobu.
1990-01-01
This second paper describes an application of the generalized turbulent lubrication theory considering the surface roughness effects, which is developed in the previous paper, to the finite-width journal bearings. In the numerical analysis, the nonlinear equations for the modified turbulence coefficients are simplified to save a computation time within a satisfactory accuracy under the assumption that the shear flow is superior to the pressure flow in the turbulent lubrication films. The numerical results of pressure distribution, Sommerfeld number, attitude angle, friction coefficient and flow rate for the Reynolds number of Re=2000, 5000 and 10000 are indicated in graphic form for various values of relative roughness, and the effects of surface roughness on these static performance characteristics are discussed. Moreover, the eccentricity ratio and attitude angle of the journal bearings with homogeneous rough surface are obtained experimentally for a wide range of Sommerfeld number, and the experimental results are compared with theoretical results. (author)
Structure-property relationship in dielectric mixtures: application of the spectral density theory
International Nuclear Information System (INIS)
Tuncer, Enis
2005-01-01
This paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites. The influence of structural differences and intrinsic electrical properties of constituents on the composite's overall electrical properties is investigated. The structural differences are resolved by fitting the dielectric data with an empirical formula and by the spectral density representation approach. At low concentrations of inclusions (concentrations lower than the percolation threshold), the spectral density functions are delta-sequences, which corresponds to the predictions of the general Maxwell-Garnett (MG) mixture formula. At high concentrations of inclusions (close to the percolation threshold) systems exhibit non-Debye-type dielectric dispersions, and the spectral density functions differ from each other and that predicted by the MG expression. The analysis of the dielectric dispersions with an empirical formula also brings out the structural differences between the considered geometries, however, the information is not qualitative. The empirical formula can only be used to compare structures. The spectral representation method on the other hand is a concrete way of characterizing the structures of the dielectric mixtures. Therefore, as in other spectroscopic techniques, a look-up table might be useful to classify/characterize structures of composite materials. This can be achieved by generating dielectric data for known structures by using ab initio calculations, as presented and emphasized in this study. The numerical technique presented here is not based on any a priori assumption methods
Semiclassical perturbation theory for diffraction in heavy atom surface scattering.
Miret-Artés, Salvador; Daon, Shauli; Pollak, Eli
2012-05-28
The semiclassical perturbation theory formalism of Hubbard and Miller [J. Chem. Phys. 78, 1801 (1983)] for atom surface scattering is used to explore the possibility of observation of heavy atom diffractive scattering. In the limit of vanishing ℏ the semiclassical theory is shown to reduce to the classical perturbation theory. The quantum diffraction pattern is sensitive to the characteristics of the beam of incoming particles. Necessary conditions for observation of quantum diffraction are derived for the angular width of the incoming beam. An analytic expression for the angular distribution as a function of the angular and momentum variance of the incoming beam is obtained. We show both analytically and through some numerical results that increasing the angular width of the incident beam leads to decoherence of the quantum diffraction peaks and one approaches the classical limit. However, the incoherence of the beam in the parallel direction does not destroy the diffraction pattern. We consider the specific example of Ar atoms scattered from a rigid LiF(100) surface.
International Nuclear Information System (INIS)
T Rahmlow, Jr.; J Lazo-Wasem; E Gratrix; P Fourspring; D DePoy
2005-01-01
Front surface filters provide an effective means of improving thermophotovoltaic (TPV) system efficiency through spectral control of incident radiant energy. A front surface filter reflects the below band gap photons that can not be converted by the TPV cell back towards the high temperature radiator and allows convertible above band gap photons to pass through the filter into the TPV cell for conversion to electricity. The best spectral control efficiency to date has been demonstrated by front surface, tandem filters that combine an interference filter and an InPAs layer (plasma filter) in series. The InPAs material is a highly doped, epitaxially grown layer on an InP substrate. These tandem filter designs have been fabricated with energy and angle weighted spectral efficiencies of 76% for TPV cells with a 2.08(micro)m (0.6eV) band gap [1]. An alternative to the InPAs layer on an InP substrate is an Al 2 O 3 (sapphire) substrate. The use of Al 2 O 3 may increase transmission of above band gap photons, increase the mechanical strength of the tandem filter, and lower the cost of the tandem filter, all at the expense of lower spectral efficiency. This study presents design and fabrication results for front surface tandem filters that use an Al 2 O 3 substrate for 2.08(micro)m band gap TPV cells
International Nuclear Information System (INIS)
Melent'ev, M.I.; Velikanov, A.E.
2003-01-01
The article describes the results of the work of study of the influence underground nucleus blasts (UNB) on condition of the day surface of the site Balapan on the territory of Semipalatinsk Test Site using materials of remote space sensing. The estimation of the cosmic spectral analysis information density is given for revealing the post-explosive geo- dynamic processes. (author)
International Nuclear Information System (INIS)
Morillas, L.; Garcia, M.; Zarco-Tejada, P.; Ladron de Guevara, M.; Villagarcia, L.; Were, A.; Domingo, F.
2009-01-01
This work evaluates the possibilities for estimating stomata conductance (C) and leaf transpiration (Trf) at the ecosystem scale from radiometric indices and surface temperature. The relationships found between indices and the transpiration component of the water balance in a semiarid tussock ecosystem in SE Spain are discussed. Field data were collected from spring 2008 until winter 2009 in order to observe the annual variability of the relationships and the behaviour of spectral indices and surface temperature. (Author) 11 refs.
2017-08-01
Soil Properties Standoff Quantification of Soil Organic Matter Content in Surface Mineral Soils and Alaskan Peat En gi ne er R es ea rc h an d D...ERDC 6.2 GRE ARTEMIS STO-R DRTSPORE ERDC TR-17-9 August 2017 Spectral Assessment of Soil Properties Standoff Quantification of Soil Organic...Matter Content in Surface Mineral Soils and Alaskan Peat Stacey L. Jarvis, Karen L. Foley, Robert M. Jones, Stephen D. Newman, and Robyn A. Barbato
Directory of Open Access Journals (Sweden)
Ariba Siddiqi
2016-01-01
Full Text Available Age-related neuromuscular change of Tibialis Anterior (TA is a leading cause of muscle strength decline among the elderly. This study has established the baseline for age-associated changes in sEMG of TA at different levels of voluntary contraction. We have investigated the use of Gaussianity and maximal power of the power spectral density (PSD as suitable features to identify age-associated changes in the surface electromyogram (sEMG. Eighteen younger (20–30 years and 18 older (60–85 years cohorts completed two trials of isometric dorsiflexion at four different force levels between 10% and 50% of the maximal voluntary contraction. Gaussianity and maximal power of the PSD of sEMG were determined. Results show a significant increase in sEMG’s maximal power of the PSD and Gaussianity with increase in force for both cohorts. It was also observed that older cohorts had higher maximal power of the PSD and lower Gaussianity. These age-related differences observed in the PSD and Gaussianity could be due to motor unit remodelling. This can be useful for noninvasive tracking of age-associated neuromuscular changes.
Siddiqi, Ariba; Arjunan, Sridhar Poosapadi; Kumar, Dinesh Kant
2016-01-01
Age-related neuromuscular change of Tibialis Anterior (TA) is a leading cause of muscle strength decline among the elderly. This study has established the baseline for age-associated changes in sEMG of TA at different levels of voluntary contraction. We have investigated the use of Gaussianity and maximal power of the power spectral density (PSD) as suitable features to identify age-associated changes in the surface electromyogram (sEMG). Eighteen younger (20-30 years) and 18 older (60-85 years) cohorts completed two trials of isometric dorsiflexion at four different force levels between 10% and 50% of the maximal voluntary contraction. Gaussianity and maximal power of the PSD of sEMG were determined. Results show a significant increase in sEMG's maximal power of the PSD and Gaussianity with increase in force for both cohorts. It was also observed that older cohorts had higher maximal power of the PSD and lower Gaussianity. These age-related differences observed in the PSD and Gaussianity could be due to motor unit remodelling. This can be useful for noninvasive tracking of age-associated neuromuscular changes.
Lapidus, Michel L
2015-08-06
This research expository article not only contains a survey of earlier work but also contains a main new result, which we first describe. Given c≥0, the spectral operator [Formula: see text] can be thought of intuitively as the operator which sends the geometry onto the spectrum of a fractal string of dimension not exceeding c. Rigorously, it turns out to coincide with a suitable quantization of the Riemann zeta function ζ=ζ(s): a=ζ(∂), where ∂=∂(c) is the infinitesimal shift of the real line acting on the weighted Hilbert space [Formula: see text]. In this paper, we establish a new asymmetric criterion for the Riemann hypothesis (RH), expressed in terms of the invertibility of the spectral operator for all values of the dimension parameter [Formula: see text] (i.e. for all c in the left half of the critical interval (0,1)). This corresponds (conditionally) to a mathematical (and perhaps also, physical) 'phase transition' occurring in the midfractal case when [Formula: see text]. Both the universality and the non-universality of ζ=ζ(s) in the right (resp., left) critical strip [Formula: see text] (resp., [Formula: see text]) play a key role in this context. These new results are presented here. We also briefly discuss earlier joint work on the complex dimensions of fractal strings, and we survey earlier related work of the author with Maier and with Herichi, respectively, in which were established symmetric criteria for the RH, expressed, respectively, in terms of a family of natural inverse spectral problems for fractal strings of Minkowski dimension D∈(0,1), with [Formula: see text], and of the quasi-invertibility of the family of spectral operators [Formula: see text] (with [Formula: see text]). © 2015 The Author(s) Published by the Royal Society. All rights reserved.
Multilayer Spectral Graph Clustering via Convex Layer Aggregation: Theory and Algorithms
Chen, Pin-Yu; Hero, Alfred O.
2017-01-01
Multilayer graphs are commonly used for representing different relations between entities and handling heterogeneous data processing tasks. Non-standard multilayer graph clustering methods are needed for assigning clusters to a common multilayer node set and for combining information from each layer. This paper presents a multilayer spectral graph clustering (SGC) framework that performs convex layer aggregation. Under a multilayer signal plus noise model, we provide a phase transition analys...
Directory of Open Access Journals (Sweden)
Mari Carmen Bañuls
2017-11-01
Full Text Available We propose an explicit formulation of the physical subspace for a (1+1-dimensional SU(2 lattice gauge theory, where the gauge degrees of freedom are integrated out. Our formulation is completely general, and might be potentially suited for the design of future quantum simulators. Additionally, it allows for addressing the theory numerically with matrix product states. We apply this technique to explore the spectral properties of the model and the effect of truncating the gauge degrees of freedom to a small finite dimension. In particular, we determine the scaling exponents for the vector mass. Furthermore, we also compute the entanglement entropy in the ground state and study its scaling towards the continuum limit.
Energy Technology Data Exchange (ETDEWEB)
Banuls, Mari Carmen; Cirac, J. Ignacio; Kuehn, Stefan [Max-Planck-Institut fuer Quantenoptik (MPQ), Garching (Germany); Cichy, Krzysztof [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik; Adam Mickiewicz Univ., Poznan (Poland). Faculty of Physics; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC
2017-07-20
We propose an explicit formulation of the physical subspace for a 1+1 dimensional SU(2) lattice gauge theory, where the gauge degrees of freedom are integrated out. Our formulation is completely general, and might be potentially suited for the design of future quantum simulators. Additionally, it allows for addressing the theory numerically with matrix product states. We apply this technique to explore the spectral properties of the model and the effect of truncating the gauge degrees of freedom to a small finite dimension. In particular, we determine the scaling exponents for the vector mass. Furthermore, we also compute the entanglement entropy in the ground state and study its scaling towards the continuum limit.
International Nuclear Information System (INIS)
Banuls, Mari Carmen; Cirac, J. Ignacio; Kuehn, Stefan; Cichy, Krzysztof; Adam Mickiewicz Univ., Poznan; Jansen, Karl
2017-01-01
We propose an explicit formulation of the physical subspace for a 1+1 dimensional SU(2) lattice gauge theory, where the gauge degrees of freedom are integrated out. Our formulation is completely general, and might be potentially suited for the design of future quantum simulators. Additionally, it allows for addressing the theory numerically with matrix product states. We apply this technique to explore the spectral properties of the model and the effect of truncating the gauge degrees of freedom to a small finite dimension. In particular, we determine the scaling exponents for the vector mass. Furthermore, we also compute the entanglement entropy in the ground state and study its scaling towards the continuum limit.
Bañuls, Mari Carmen; Cichy, Krzysztof; Cirac, J. Ignacio; Jansen, Karl; Kühn, Stefan
2017-10-01
We propose an explicit formulation of the physical subspace for a (1 +1 )-dimensional SU(2) lattice gauge theory, where the gauge degrees of freedom are integrated out. Our formulation is completely general, and might be potentially suited for the design of future quantum simulators. Additionally, it allows for addressing the theory numerically with matrix product states. We apply this technique to explore the spectral properties of the model and the effect of truncating the gauge degrees of freedom to a small finite dimension. In particular, we determine the scaling exponents for the vector mass. Furthermore, we also compute the entanglement entropy in the ground state and study its scaling towards the continuum limit.
International Nuclear Information System (INIS)
Kota, V.K.B.
1991-01-01
In the interacting boson-fermion model of collective nuclei, in the symmetry limits of the model appropriate for vibrational, rotational and γ-unstable nuclei, for one-particle transfer, the selection rules, model predictions for the allowed strengths and comparison of theory with experiment are briefly reviewed. In the spectral-averaging theory, with the specific example of orbit occupancies, the smoothed forms (linear or better ratio of Gaussians) as determined by central limit theorems, how they provide a good criterion for selecting effective interactions and the convolution structure of occupancy densities in huge spaces are described. Complementary information provided by nuclear models and statistical laws is broughtout. (author). 63 refs., 5 figs
Theory and simulations of adhesion receptor dimerization on membrane surfaces.
Wu, Yinghao; Honig, Barry; Ben-Shaul, Avinoam
2013-03-19
The equilibrium constants of trans and cis dimerization of membrane bound (2D) and freely moving (3D) adhesion receptors are expressed and compared using elementary statistical-thermodynamics. Both processes are mediated by the binding of extracellular subdomains whose range of motion in the 2D environment is reduced upon dimerization, defining a thin reaction shell where dimer formation and dissociation take place. We show that the ratio between the 2D and 3D equilibrium constants can be expressed as a product of individual factors describing, respectively, the spatial ranges of motions of the adhesive domains, and their rotational freedom within the reaction shell. The results predicted by the theory are compared to those obtained from a novel, to our knowledge, dynamical simulations methodology, whereby pairs of receptors perform realistic translational, internal, and rotational motions in 2D and 3D. We use cadherins as our model system. The theory and simulations explain how the strength of cis and trans interactions of adhesive receptors are affected both by their presence in the constrained intermembrane space and by the 2D environment of membrane surfaces. Our work provides fundamental insights as to the mechanism of lateral clustering of adhesion receptors after cell-cell contact and, more generally, to the formation of lateral microclusters of proteins on cell surfaces. Copyright © 2013 Biophysical Society. Published by Elsevier Inc. All rights reserved.
Faizah Bawadi, Nor; Anuar, Shamilah; Rahim, Mustaqqim A.; Mansor, A. Faizal
2018-03-01
A conventional and seismic method for determining the ultimate pile bearing capacity was proposed and compared. The Spectral Analysis of Surface Wave (SASW) method is one of the non-destructive seismic techniques that do not require drilling and sampling of soils, was used in the determination of shear wave velocity (Vs) and damping (D) profile of soil. The soil strength was found to be directly proportional to the Vs and its value has been successfully applied to obtain shallow bearing capacity empirically. A method is proposed in this study to determine the pile bearing capacity using Vs and D measurements for the design of pile and also as an alternative method to verify the bearing capacity from the other conventional methods of evaluation. The objectives of this study are to determine Vs and D profile through frequency response data from SASW measurements and to compare pile bearing capacities obtained from the method carried out and conventional methods. All SASW test arrays were conducted near the borehole and location of conventional pile load tests. In obtaining skin and end bearing pile resistance, the Hardin and Drnevich equation has been used with reference strains obtained from the method proposed by Abbiss. Back analysis results of pile bearing capacities from SASW were found to be 18981 kN and 4947 kN compared to 18014 kN and 4633 kN of IPLT with differences of 5% and 6% for Damansara and Kuala Lumpur test sites, respectively. The results of this study indicate that the seismic method proposed in this study has the potential to be used in estimating the pile bearing capacity.
A spectral scheme for Kohn–Sham density functional theory of clusters
Energy Technology Data Exchange (ETDEWEB)
Banerjee, Amartya S., E-mail: baner041@umn.edu; Elliott, Ryan S., E-mail: relliott@umn.edu; James, Richard D., E-mail: james@umn.edu
2015-04-15
Starting from the observation that one of the most successful methods for solving the Kohn–Sham equations for periodic systems – the plane-wave method – is a spectral method based on eigenfunction expansion, we formulate a spectral method designed towards solving the Kohn–Sham equations for clusters. This allows for efficient calculation of the electronic structure of clusters (and molecules) with high accuracy and systematic convergence properties without the need for any artificial periodicity. The basis functions in this method form a complete orthonormal set and are expressible in terms of spherical harmonics and spherical Bessel functions. Computation of the occupied eigenstates of the discretized Kohn–Sham Hamiltonian is carried out using a combination of preconditioned block eigensolvers and Chebyshev polynomial filter accelerated subspace iterations. Several algorithmic and computational aspects of the method, including computation of the electrostatics terms and parallelization are discussed. We have implemented these methods and algorithms into an efficient and reliable package called ClusterES (Cluster Electronic Structure). A variety of benchmark calculations employing local and non-local pseudopotentials are carried out using our package and the results are compared to the literature. Convergence properties of the basis set are discussed through numerical examples. Computations involving large systems that contain thousands of electrons are demonstrated to highlight the efficacy of our methodology. The use of our method to study clusters with arbitrary point group symmetries is briefly discussed.
A spectral scheme for Kohn-Sham density functional theory of clusters
Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D.
2015-04-01
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems - the plane-wave method - is a spectral method based on eigenfunction expansion, we formulate a spectral method designed towards solving the Kohn-Sham equations for clusters. This allows for efficient calculation of the electronic structure of clusters (and molecules) with high accuracy and systematic convergence properties without the need for any artificial periodicity. The basis functions in this method form a complete orthonormal set and are expressible in terms of spherical harmonics and spherical Bessel functions. Computation of the occupied eigenstates of the discretized Kohn-Sham Hamiltonian is carried out using a combination of preconditioned block eigensolvers and Chebyshev polynomial filter accelerated subspace iterations. Several algorithmic and computational aspects of the method, including computation of the electrostatics terms and parallelization are discussed. We have implemented these methods and algorithms into an efficient and reliable package called ClusterES (Cluster Electronic Structure). A variety of benchmark calculations employing local and non-local pseudopotentials are carried out using our package and the results are compared to the literature. Convergence properties of the basis set are discussed through numerical examples. Computations involving large systems that contain thousands of electrons are demonstrated to highlight the efficacy of our methodology. The use of our method to study clusters with arbitrary point group symmetries is briefly discussed.
A spectral scheme for Kohn–Sham density functional theory of clusters
International Nuclear Information System (INIS)
Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D.
2015-01-01
Starting from the observation that one of the most successful methods for solving the Kohn–Sham equations for periodic systems – the plane-wave method – is a spectral method based on eigenfunction expansion, we formulate a spectral method designed towards solving the Kohn–Sham equations for clusters. This allows for efficient calculation of the electronic structure of clusters (and molecules) with high accuracy and systematic convergence properties without the need for any artificial periodicity. The basis functions in this method form a complete orthonormal set and are expressible in terms of spherical harmonics and spherical Bessel functions. Computation of the occupied eigenstates of the discretized Kohn–Sham Hamiltonian is carried out using a combination of preconditioned block eigensolvers and Chebyshev polynomial filter accelerated subspace iterations. Several algorithmic and computational aspects of the method, including computation of the electrostatics terms and parallelization are discussed. We have implemented these methods and algorithms into an efficient and reliable package called ClusterES (Cluster Electronic Structure). A variety of benchmark calculations employing local and non-local pseudopotentials are carried out using our package and the results are compared to the literature. Convergence properties of the basis set are discussed through numerical examples. Computations involving large systems that contain thousands of electrons are demonstrated to highlight the efficacy of our methodology. The use of our method to study clusters with arbitrary point group symmetries is briefly discussed
Neutrality Versus Materiality: A Thermodynamic Theory of Neutral Surfaces
Directory of Open Access Journals (Sweden)
Rémi Tailleux
2016-09-01
Full Text Available In this paper, a theory for constructing quasi-neutral density variables γ directly in thermodynamic space is formulated, which is based on minimising the absolute value of a purely thermodynamic quantity J n . Physically, J n has a dual dynamic/thermodynamic interpretation as the quantity controlling the energy cost of adiabatic and isohaline parcel exchanges on material surfaces, as well as the dependence of in-situ density on spiciness, in a description of water masses based on γ, spiciness and pressure. Mathematically, minimising | J n | in thermodynamic space is showed to be equivalent to maximising neutrality in physical space. The physics of epineutral dispersion is also reviewed and discussed. It is argued, in particular, that epineutral dispersion is best understood as the aggregate effect of many individual non-neutral stirring events (being understood here as adiabatic and isohaline events with non-zero buoyancy, so that it is only the net displacement aggregated over many events that is approximately neutral. This new view resolves an apparent paradox between the focus in neutral density theory on zero-buoyancy motions and the overwhelming evidence that lateral dispersion in the ocean is primarily caused by non-zero buoyancy processes such as tides, residual currents and sheared internal waves. The efficiency by which a physical process contributes to lateral dispersion can be characterised by its energy signature, with those processes releasing available potential energy (negative energy cost being more efficient than purely neutral processes with zero energy cost. The latter mechanism occurs in the wedge of instability, and its source of energy is the coupling between baroclinicity, thermobaricity, and density compensated temperature/salinity anomalies. Such a mechanism, which can only exist in a salty ocean, is speculated to be important for dissipating spiciness anomalies and neutral helicity. The paper also discusses potential
Bayesian Approach to Spectral Function Reconstruction for Euclidean Quantum Field Theories
Burnier, Yannis; Rothkopf, Alexander
2013-11-01
We present a novel approach to the inference of spectral functions from Euclidean time correlator data that makes close contact with modern Bayesian concepts. Our method differs significantly from the maximum entropy method (MEM). A new set of axioms is postulated for the prior probability, leading to an improved expression, which is devoid of the asymptotically flat directions present in the Shanon-Jaynes entropy. Hyperparameters are integrated out explicitly, liberating us from the Gaussian approximations underlying the evidence approach of the maximum entropy method. We present a realistic test of our method in the context of the nonperturbative extraction of the heavy quark potential. Based on hard-thermal-loop correlator mock data, we establish firm requirements in the number of data points and their accuracy for a successful extraction of the potential from lattice QCD. Finally we reinvestigate quenched lattice QCD correlators from a previous study and provide an improved potential estimation at T=2.33TC.
Directory of Open Access Journals (Sweden)
L. Zhu
2012-12-01
Full Text Available This study develops an algorithm for representing detailed spectral features of vegetation albedo based on Moderate Resolution Imaging Spectrometer (MODIS observations at 7 discrete channels, referred to as the MODIS Enhanced Vegetation Albedo (MEVA algorithm. The MEVA algorithm empirically fills spectral gaps around the vegetation red edge near 0.7 μm and vegetation water absorption features at 1.48 and 1.92 μm which cannot be adequately captured by the MODIS 7 channels. We then assess the effects of applying MEVA in comparison to four other traditional approaches to calculate solar fluxes and aerosol direct radiative forcing (DRF at the top of atmosphere (TOA based on the MODIS discrete reflectance bands. By comparing the DRF results obtained through the MEVA method with the results obtained through the other four traditional approaches, we show that filling the spectral gap of the MODIS measurements around 0.7 μm based on the general spectral behavior of healthy green vegetation leads to significant improvement in the instantaneous aerosol DRF at TOA (up to 3.02 W m^{−2} difference or 48% fraction of the aerosol DRF, −6.28 W m^{−2}, calculated for high spectral resolution surface reflectance from 0.3 to 2.5 μm for deciduous vegetation surface. The corrections of the spectral gaps in the vegetation spectrum in the near infrared, again missed by the MODIS reflectances, also contributes to improving TOA DRF calculations but to a much lower extent (less than 0.27 W m^{−2}, or about 4% of the instantaneous DRF.
Compared to traditional approaches, MEVA also improves the accuracy of the outgoing solar flux between 0.3 to 2.5 μm at TOA by over 60 W m^{−2} (for aspen 3 surface and aerosol DRF by over 10 W m^{−2} (for dry grass. Specifically, for Amazon vegetation types, MEVA can improve the accuracy of daily averaged aerosol radiative forcing in the spectral range of 0.3 to 2.5 μm at
Ab initio theory of magnetic interactions at surfaces
International Nuclear Information System (INIS)
Sousa, C; Graaf, C de; Lopez, N; Harrison, N M; Illas, F
2004-01-01
The low to high spin energy transition of Ni adsorbed on regular and defective sites of MgO(100) and the relative strengths of bulk and surface magnetic coupling constants of first row transition metal oxides (MnO, FeO, CoO, NiO and CuO) are taken as examples to illustrate some deficiencies of density functional theory (DFT). For these ionic systems a cluster/periodic comparison within the same computational method (either DFT or Hartree-Fock) is used to establish that embedded cluster models provide an adequate representation. The cluster model approach is then used to obtain accurate values for the magnetic properties of interest by using explicitly correlated wavefunction methods which handle the electronic open shell rigorously as spin eigenfunctions
Ab initio theory of magnetic interactions at surfaces
Energy Technology Data Exchange (ETDEWEB)
Sousa, C [Departament de Quimica Fisica i Centre de Recerca en Quimica Teorica, Universitat de Barcelona i Parc Cientific de Barcelona, C/ MartI i Franques 1, E-08028 Barcelona (Spain); Graaf, C de [Departament de Quimica Fisica i Inorganica, Universitat Rovira i Virgili, P. Imperial Tarraco 1, E-43005 Tarragona (Spain); Lopez, N [Departament de Quimica Fisica i Centre de Recerca en Quimica Teorica, Universitat de Barcelona i Parc Cientific de Barcelona, C/ Marti i Franques 1, E-08028 Barcelona (Spain); Harrison, N M [Department of Chemistry, Imperial College of Science, Technology and Medicine, London SW7 2AY (United Kingdom); Illas, F [Departament de Quimica Fisica i Centre de Recerca en Quimica Teorica, Universitat de Barcelona i Parc Cientific de Barcelona, C/ Marti i Franques 1, E-08028 Barcelona (Spain)
2004-07-07
The low to high spin energy transition of Ni adsorbed on regular and defective sites of MgO(100) and the relative strengths of bulk and surface magnetic coupling constants of first row transition metal oxides (MnO, FeO, CoO, NiO and CuO) are taken as examples to illustrate some deficiencies of density functional theory (DFT). For these ionic systems a cluster/periodic comparison within the same computational method (either DFT or Hartree-Fock) is used to establish that embedded cluster models provide an adequate representation. The cluster model approach is then used to obtain accurate values for the magnetic properties of interest by using explicitly correlated wavefunction methods which handle the electronic open shell rigorously as spin eigenfunctions.
DEFF Research Database (Denmark)
Bording, Thue Sylvester; Fiandaca, Gianluca; Maurya, Pradip Kumar
Traditional methods for mapping possible flowpaths of contaminants in sedimentary environments by boreholes may often be insufficient. Additional information may be acquired by geophysical methods. In the present study, cross-borehole and surface measurements were performed using time-domain indu......-domain induced polarization (TDIP). After measurements the entire test site was dug out, and the geology was described. A 2D spectral inversion of the combined dataset is presented, which is in great correspondence with the observed geology....
International Nuclear Information System (INIS)
Weich, Tobias
2014-01-01
This work consists of four self-containedly presented parts. In the first part we prove equivariant spectral asymptotics for h-pseudo-differential operators for compact orthogonal group actions generalizing results of El-Houakmi and Helffer (1991) and Cassanas (2006). Using recent results for certain oscillatory integrals with singular critical sets (Ramacher 2010) we can deduce a weak equivariant Weyl law. Furthermore, we can prove a complete asymptotic expansion for the Gutzwiller trace formula without any additional condition on the group action by a suitable generalization of the dynamical assumptions on the Hamilton flow. In the second and third part we study resonance chains which have been observed in many different physical and mathematical scattering problems. In the second part we present a mathematical rigorous study of the resonance chains on three funneled Schottky surfaces. We prove the analyticity of the generalized zeta function which provide the central mathematical tool for understanding the resonance chains. Furthermore we prove for a fixed ratio between the funnel lengths and in the limit of large lengths that after a suitable rescaling the resonances in a bounded domain align equidistantly along certain lines. The position of these lines is given by the zeros of an explicit polynomial which only depends on the ratio of the funnel lengths. In the third part we provide a unifying approach to these resonance chains by generalizing dynamical zeta functions. By means of a detailed numerical study we show that these generalized zeta functions explain the mechanism that creates the chains of quantum resonance and classical Ruelle resonances for 3-disk systems as well as geometric resonances on Schottky surfaces. We also present a direct system-intrinsic definition of the continuous lines on which the resonances are strung together as a projection of an analytic variety. Additionally, this approach shows that the existence of resonance chains is
Ma, Huilian; Winslow, Charles J; Logan, Bruce E
2008-04-01
Coatings developed to reduce biofouling of engineered surfaces do not always perform as expected based on their native properties. One reason is that a relatively small number of highly adhesive sites, or the heterogeneity of the coated surface, may control the overall response of the system to initial bacterial deposition. It is shown here using an approach we call spectral force analysis (SFA), based on force volume imaging of the surface with atomic force microscopy, that the behavior of surfaces and coatings can be better understood relative to bacterial adhesion. The application of vapor deposited TiO(2) metal oxide increased bacterial and colloid adhesion, but coating the surface with silica oxide reduced adhesion in a manner consistent with SFA based on analysis of the "stickiest" sites. Application of a TiO(2)-based paint to a surface produced a relatively non-fouling surface. Addition of a hydrophilic layer coating to this surface should have decreased fouling. However, it was observed that this coating actually increased fouling. Using SFA it was shown that the reason for the increased adhesion of bacteria and particles to the hydrophilic layer was that the surface produced by this coating was highly heterogeneous, resulting in a small number of sites that created a stickier surface. These results show that while it is important to manufacture surfaces with coatings that are relatively non-adhesive to bacteria, it is also essential that these coatings have a highly uniform surface chemistry.
Theory of surface recombination of spin-polarized hydrogen
International Nuclear Information System (INIS)
Christou, C.T.; Haftel, M.I.
1989-01-01
A theory is presented, based on the Faddeev equations, for direct two-body recombination of hydrogen atoms on a liquid helium surface. The equations developed are applicable to hydrogen or deuterium atoms in any spin state, but are applied in particular to dipolar recombination of b state hydrogen atoms. The equations yield terms corresponding to one- and two-step processes. These terms are calculated for low temperatures (T = 0.1 to 1.1 K) and high field strengths (B = 4 to 14 T). The one-step term increases slowly with B, while the two-step term is rapidly decreasing. While the overall rate is quite small (∼5 x 10 -18 cm 2 /s) compared to recombination by two-body spin-relaxation, the results have important consequences in understanding the experimentally measured three-atom dipolar surface recombination rates. In three-atom recombination, where the role of spin-relaxation and the two-atom one-step processes are repressed, the role of the underlying two-atom, two-step process is enhanced. The field dependence of the process relevant to the three-atom system is calculated and found to be in fairly good agreement with the experimental three-atom data. The role of possible liquid excitations in enhancing the contribution of the two-step processes is also discussed. 33 refs.; 1 figure; 6 tabs
Rodriguez, Ernesto; Kim, Yunjin; Durden, Stephen L.
1992-01-01
A numerical evaluation is presented of the regime of validity for various rough surface scattering theories against numerical results obtained by employing the method of moments. The contribution of each theory is considered up to second order in the perturbation expansion for the surface current. Considering both vertical and horizontal polarizations, the unified perturbation method provides best results among all theories weighed.
Zinc surface complexes on birnessite: A density functional theory study
Energy Technology Data Exchange (ETDEWEB)
Kwon, Kideok D.; Refson, Keith; Sposito, Garrison
2009-01-05
Biogeochemical cycling of zinc is strongly influenced by sorption on birnessite minerals (layer-type MnO2), which are found in diverse terrestrial and aquatic environments. Zinc has been observed to form both tetrahedral (Zn{sup IV}) and octahedral (Zn{sup VI}) triple-corner-sharing surface complexes (TCS) at Mn(IV) vacancy sites in hexagonal birnessite. The octahedral complex is expected to be similar to that of Zn in the Mn oxide mineral, chalcophanite (ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O), but the reason for the occurrence of the four-coordinate Zn surface species remains unclear. We address this issue computationally using spin-polarized Density Functional Theory (DFT) to examine the Zn{sub IV}-TCS and Zn{sup VI}-TCS species. Structural parameters obtained by DFT geometry optimization were in excellent agreement with available experimental data on Zn-birnessites. Total energy, magnetic moments, and electron-overlap populations obtained by DFT for isolated Zn{sup IV}-TCS revealed that this species is stable in birnessite without a need for Mn(III) substitution in the octahedral sheet and that it is more effective in reducing undersaturation of surface O at a Mn vacancy than is Zn{sub VI}-TCS. Comparison between geometry-optimized ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O (chalcophanite) and the hypothetical monohydrate mineral, ZnMn{sub 3}O{sub 7} {center_dot} H{sub 2}O, which contains only tetrahedral Zn, showed that the hydration state of Zn significantly affects birnessite structural stability. Finally, our study also revealed that, relative to their positions in an ideal vacancy-free MnO{sub 2}, Mn nearest to Zn in a TCS surface complex move toward the vacancy by 0.08-0.11 {angstrom}, while surface O bordering the vacancy move away from it by 0.16-0.21 {angstrom}, in agreement with recent X-ray absorption spectroscopic analyses.
Spectral emission from the alkali inductively-coupled plasma: Theory and experiment
Directory of Open Access Journals (Sweden)
R. Bazurto
2018-04-01
Full Text Available The weakly-ionized, alkali inductively-coupled plasma (ICP has a long history as the light source for optical pumping. Today, its most significant application is perhaps in the rubidium atomic frequency standard (RAFS, arguably the workhorse of atomic timekeeping in space, where it is crucial to the RAFS’ functioning and performance (and routinely referred to as the RAFS’ “rf-discharge lamp”. In particular, the photon flux from the lamp determines the signal-to-noise ratio of the device, and variations in ICP brightness define the long-term frequency stability of the atomic clock as a consequence of the ac-Stark shift (i.e., the light-shift. Given the importance of Rb atomic clocks to diverse satellite navigation systems (e.g., GPS, Galileo, BeiDou – and thereby the importance of alkali ICPs to these systems – it is somewhat surprising to find that the physical processes occurring within the discharge are not well understood. As a consequence, researchers do not understand how to improve the spectral emission from the lamp except at a trial-and-error level, nor do they fully understand the nonlinear mechanisms that result in ICP light instability. Here, we take a first step in developing an intuitive, semi-quantitative model of the alkali rf-discharge lamp, and we perform a series of experiments to validate the theory’s predictions.
Feynman's Operational Calculi: Spectral Theory for Noncommuting Self-adjoint Operators
International Nuclear Information System (INIS)
Jefferies, Brian; Johnson, Gerald W.; Nielsen, Lance
2007-01-01
The spectral theorem for commuting self-adjoint operators along with the associated functional (or operational) calculus is among the most useful and beautiful results of analysis. It is well known that forming a functional calculus for noncommuting self-adjoint operators is far more problematic. The central result of this paper establishes a rich functional calculus for any finite number of noncommuting (i.e. not necessarily commuting) bounded, self-adjoint operators A 1 ,..., A n and associated continuous Borel probability measures μ 1 , ?, μ n on [0,1]. Fix A 1 ,..., A n . Then each choice of an n-tuple (μ 1 ,...,μ n ) of measures determines one of Feynman's operational calculi acting on a certain Banach algebra of analytic functions even when A 1 , ..., A n are just bounded linear operators on a Banach space. The Hilbert space setting along with self-adjointness allows us to extend the operational calculi well beyond the analytic functions. Using results and ideas drawn largely from the proof of our main theorem, we also establish a family of Trotter product type formulas suitable for Feynman's operational calculi
Foodsheds in Virtual Water Flow Networks: A Spectral Graph Theory Approach
Directory of Open Access Journals (Sweden)
Nina Kshetry
2017-06-01
Full Text Available A foodshed is a geographic area from which a population derives its food supply, but a method to determine boundaries of foodsheds has not been formalized. Drawing on the food–water–energy nexus, we propose a formal network science definition of foodsheds by using data from virtual water flows, i.e., water that is virtually embedded in food. In particular, we use spectral graph partitioning for directed graphs. If foodsheds turn out to be geographically compact, it suggests the food system is local and therefore reduces energy and externality costs of food transport. Using our proposed method we compute foodshed boundaries at the global-scale, and at the national-scale in the case of two of the largest agricultural countries: India and the United States. Based on our determination of foodshed boundaries, we are able to better understand commodity flows and whether foodsheds are contiguous and compact, and other factors that impact environmental sustainability. The formal method we propose may be used more broadly to study commodity flows and their impact on environmental sustainability.
Theory of magnetic transition metal nanoclusters on surfaces
Energy Technology Data Exchange (ETDEWEB)
Lounis, S.
2007-04-17
This thesis is motivated by the quest for the understanding and the exploration of complex magnetism provided by atomic scale magnetic clusters deposited on surfaces or embedded in the bulk. Use is made of the density functional theory (DFT). Acting within this framework, we have developed and implemented the treatment of non-collinear magnetism into the Juelich version of the full-potential Korringa-Kohn-Rostoker Green Function (KKR-GF) method. Firstly, the method was applied to 3d transition-metal clusters on different ferromagnetic surfaces. Different types of magnetic clusters where selected. In order to investigate magnetic frustration due to competing interactions within the ad-cluster we considered a (001) oriented surface of fcc metals, a topology which usually does not lead to non-collinear magnetism. We tuned the strength of the magnetic coupling between the ad-clusters and the ferromagnetic surface by varying the substrate from the case of Ni(001) with a rather weak hybridization of the Ni d-states with the adatom d-states to the case of Fe{sub 3ML}/Cu(001) with a much stronger hybridization due to the larger extend of the Fe wavefunctions. On Ni(001), the interaction between the Cr- as well as the Mn-dimer adatoms is of antiferromagnetic nature, which is in competition with the interaction with the substrate atoms. After performing total energy calculations we find that for Cr-dimer the ground state is collinear whereas the Mn-dimer prefers the non-collinear configuration as ground state. Bigger clusters are found to be magnetically collinear. These calculations were extended to 3d multimers on Fe{sub 3ML}/Cu(001). All neighboring Cr(Mn) moments in the compact tetramer are antiferromagnetically aligned in-plane, with the directions slightly tilted towards (outwards from) the substrate to gain some exchange interaction energy. The second type of frustration was investigated employing a Ni(111) surface, a surface with a triangular lattice of atoms, were
Urban, Michael J.
2013-01-01
Using an ALTA II reflectance spectrometer, the USGS digital spectral library, graphs of planetary spectra, and a few mineral hand samples, one can teach how light can be used to study planets and moons. The author created the hands-on, inquiry-based activity for an undergraduate planetary science course consisting of freshman to senior level…
Initial analyses of surface spectral radiance between observations and Line-By-Line calculations
Energy Technology Data Exchange (ETDEWEB)
Brown, P.D.; Clough, S.A. [Atmospheric and Environmental Research, Inc., Cambridge, MA (United States); Miller, N.E.; Shippert, T.R.; Turner, D.D. [Pacific Northwest Lab., Richland, WA (United States)] [and others
1996-04-01
The evaluation an improvement of radiative transfer calculations are essential to attain improved performance of general circulation models (GCMs) for climate change applications. A Quality Measurement Experiment (QME) is being conducted to analyze the spectral residuals between the downwelling longwave radiance measured by the University of Wisconsin Atmospheric Emitted Radiance Interferometer (AERI) and spectral radiance calculated by the Line-By-Line Radiative Transfer Model (LBLRTM). The three critical components of this study are (1) the assessment of the quality of the high resolution AERI measurements, (2) the assessment of the ability to define the atmospheric state in the radiating column, and (3) the evaluation of the capability of LBLRTM. Validations have been performed on spectral radiance data, obtained from April 1994 through July 1994, through the analysis of the spectral interval and physical process. The results are archived as a function of time, enabling the retrieval of specific data and facilitating investigations and diurnal effects, seasonal effects, and longer-term trends. While the initial focus is restricted to clear-sky analyses, efforts are under way to include the effects of clouds and aerosols. Plans are well formulated for the extension of the current approach to the shortwave. An overview of the concept of the QME is described by Miller et al. (1994), and a detailed description of this study is provided by Clough et al. (1994).
Kromkamp, J.C.; Morris, E.P.; Forster, R.M.; Honeywill, C.; Hagerthey, S.; Paterson, D.M.
2006-01-01
Estimating biomass of microphytobenthos (MPB) on intertidal mud flats is extremely difficult due to their patchy occurrence, especially at the scale of an entire mud flat. We tested two optical approaches that can be applied in situ: spectral reflectance and chlorophyll fluorescence. These two
Chen, Chenglong; Ni, Jiangqun; Shen, Zhaoyi; Shi, Yun Qing
2017-06-01
Geometric transformations, such as resizing and rotation, are almost always needed when two or more images are spliced together to create convincing image forgeries. In recent years, researchers have developed many digital forensic techniques to identify these operations. Most previous works in this area focus on the analysis of images that have undergone single geometric transformations, e.g., resizing or rotation. In several recent works, researchers have addressed yet another practical and realistic situation: successive geometric transformations, e.g., repeated resizing, resizing-rotation, rotation-resizing, and repeated rotation. We will also concentrate on this topic in this paper. Specifically, we present an in-depth analysis in the frequency domain of the second-order statistics of the geometrically transformed images. We give an exact formulation of how the parameters of the first and second geometric transformations influence the appearance of periodic artifacts. The expected positions of characteristic resampling peaks are analytically derived. The theory developed here helps to address the gap left by previous works on this topic and is useful for image security and authentication, in particular, the forensics of geometric transformations in digital images. As an application of the developed theory, we present an effective method that allows one to distinguish between the aforementioned four different processing chains. The proposed method can further estimate all the geometric transformation parameters. This may provide useful clues for image forgery detection.
Krywonos, Andrey; Harvey, James E; Choi, Narak
2011-06-01
Scattering effects from microtopographic surface roughness are merely nonparaxial diffraction phenomena resulting from random phase variations in the reflected or transmitted wavefront. Rayleigh-Rice, Beckmann-Kirchhoff. or Harvey-Shack surface scatter theories are commonly used to predict surface scatter effects. Smooth-surface and/or paraxial approximations have severely limited the range of applicability of each of the above theoretical treatments. A recent linear systems formulation of nonparaxial scalar diffraction theory applied to surface scatter phenomena resulted first in an empirically modified Beckmann-Kirchhoff surface scatter model, then a generalized Harvey-Shack theory that produces accurate results for rougher surfaces than the Rayleigh-Rice theory and for larger incident and scattered angles than the classical Beckmann-Kirchhoff and the original Harvey-Shack theories. These new developments simplify the analysis and understanding of nonintuitive scattering behavior from rough surfaces illuminated at arbitrary incident angles.
Colas, Florent; Cottat, Maximilien; Gillibert, Raymond; Guillot, Nicolas; Djaker, Nadia; Lidgi-Guigui, Nathalie; Toury, Timothé e; Barchiesi, Dominique; Toma, Andrea; Di Fabrizio, Enzo M.; Gucciardi, Pietro Giuseppe; de la Chapelle, Marc Lamy
2016-01-01
Optimum amplification in Surface Enhanced Raman Scattering (SERS) from individual nanoantennas is expected when the excitation is slightly blue-shifted with respect to the Localized Surface Plasmon Resonance (LSPR), so that the LSPR peak falls in the middle between the laser and the Stokes Raman emission. Recent experiments have shown when moving the excitation from the visible to the near-infrared that this rule of thumb is no more valid. The excitation has to be red-shifted with respect to the LSPR peak, up to 80nm, to obtain highest SERS. Such discrepancy is usually attributed to a Near-Field (NF) to Far-Field (FF) spectral shift. Here we critically discuss this hypothesis for the case of gold nanocylinders. By combining multi-wavelength excitation SERS experiments with numerical calculations, we show that the red-shift of the excitation energy does not originate from a spectral shift between the extinction (FF) and the near-field distribution (NF), which is found to be not larger than 10nm. Rather, it can be accounted for by looking at the peculiar spectral dependence of the near-field intensity on the cylinders diameter, characterized by an initial increase, up to 180nm diameter, followed by a decrease and a pronounced skewness.
Colas, Florent
2016-06-06
Optimum amplification in Surface Enhanced Raman Scattering (SERS) from individual nanoantennas is expected when the excitation is slightly blue-shifted with respect to the Localized Surface Plasmon Resonance (LSPR), so that the LSPR peak falls in the middle between the laser and the Stokes Raman emission. Recent experiments have shown when moving the excitation from the visible to the near-infrared that this rule of thumb is no more valid. The excitation has to be red-shifted with respect to the LSPR peak, up to 80nm, to obtain highest SERS. Such discrepancy is usually attributed to a Near-Field (NF) to Far-Field (FF) spectral shift. Here we critically discuss this hypothesis for the case of gold nanocylinders. By combining multi-wavelength excitation SERS experiments with numerical calculations, we show that the red-shift of the excitation energy does not originate from a spectral shift between the extinction (FF) and the near-field distribution (NF), which is found to be not larger than 10nm. Rather, it can be accounted for by looking at the peculiar spectral dependence of the near-field intensity on the cylinders diameter, characterized by an initial increase, up to 180nm diameter, followed by a decrease and a pronounced skewness.
International Nuclear Information System (INIS)
Fraser, Wesley C.; Brown, Michael E.; Glass, Florian
2015-01-01
Here, we present additional photometry of targets observed as part of the Hubble Wide Field Camera 3 (WFC3) Test of Surfaces in the Outer Solar System. Twelve targets were re-observed with the WFC3 in the optical and NIR wavebands designed to complement those used during the first visit. Additionally, all of the observations originally presented by Fraser and Brown were reanalyzed through the same updated photometry pipeline. A re-analysis of the optical and NIR color distribution reveals a bifurcated optical color distribution and only two identifiable spectral classes, each of which occupies a broad range of colors and has correlated optical and NIR colors, in agreement with our previous findings. We report the detection of significant spectral variations on five targets which cannot be attributed to photometry errors, cosmic rays, point-spread function or sensitivity variations, or other image artifacts capable of explaining the magnitude of the variation. The spectrally variable objects are found to have a broad range of dynamical classes and absolute magnitudes, exhibit a broad range of apparent magnitude variations, and are found in both compositional classes. The spectrally variable objects with sufficiently accurate colors for spectral classification maintain their membership, belonging to the same class at both epochs. 2005 TV189 exhibits a sufficiently broad difference in color at the two epochs that span the full range of colors of the neutral class. This strongly argues that the neutral class is one single class with a broad range of colors, rather than the combination of multiple overlapping classes
Horvath, P.; Latham, G. V.; Nakamura, Y.; Dorman, H. J.
1980-01-01
The horizontal-to-vertical amplitude ratios of the long-period seismograms are reexamined to determine the shear wave velocity distributions at the Apollo 12, 14, 15, and 16 lunar landing sites. Average spectral ratios, computed from a number of impact signals, were compared with spectral ratios calculated for the fundamental mode Rayleigh waves in media consisting of homogeneous, isotropic, horizontal layers. The shear velocities of the best fitting models at the different sites resemble each other and differ from the average for all sites by not more than 20% except for the bottom layer at station 14. The shear velocities increase from 40 m/s at the surface to about 400 m/s at depths between 95 and 160 m at the various sites. Within this depth range the velocity-depth functions are well represented by two piecewise linear segments, although the presence of first-order discontinuities cannot be ruled out.
Spectral re-distribution and surface loss effects in Swift XRT (XMM-Newton EPIC) MOS CCDs
Short, A D; Turner, M J L
2002-01-01
In the course of testing and selecting the EPIC MOS CCDs for the XMM-Newton observatory, the developed a Monte-Carlo model of the CCD response. Among other things, this model was used to investigate surface loss effects evident at low energies. By fitting laboratory data, these losses were characterised as a simple function of X-ray interaction depth and this result enabled the spectral re-distribution itself to be modelled as a simple analytical function. Subsequently, this analytical function has been used to generate the response matrix for the EPIC MOS instruments and will now be employed to model the spectral re-distribution for the Swift XRT CCD.
Lang, Harold R.
1991-01-01
A new approach to stratigraphic analysis is described which uses photogeologic and spectral interpretation of multispectral remote sensing data combined with topographic information to determine the attitude, thickness, and lithology of strata exposed at the surface. The new stratigraphic procedure is illustrated by examples in the literature. The published results demonstrate the potential of spectral stratigraphy for mapping strata, determining dip and strike, measuring and correlating stratigraphic sequences, defining lithofacies, mapping biofacies, and interpreting geological structures.
Xia, Jun; Tashpolat, Tiyip; Zhang, Fei; Ji, Hong-jiang
2011-07-01
The characteristic of object spectrum is not only the base of the quantification analysis of remote sensing, but also the main content of the basic research of remote sensing. The typical surface object spectral database in arid areas oasis is of great significance for applied research on remote sensing in soil salinization. In the present paper, the authors took the Ugan-Kuqa River Delta Oasis as an example, unified .NET and the SuperMap platform with SQL Server database stored data, used the B/S pattern and the C# language to design and develop the typical surface object spectral information system, and established the typical surface object spectral database according to the characteristics of arid areas oasis. The system implemented the classified storage and the management of typical surface object spectral information and the related attribute data of the study areas; this system also implemented visualized two-way query between the maps and attribute data, the drawings of the surface object spectral response curves and the processing of the derivative spectral data and its drawings. In addition, the system initially possessed a simple spectral data mining and analysis capabilities, and this advantage provided an efficient, reliable and convenient data management and application platform for the Ugan-Kuqa River Delta Oasis's follow-up study in soil salinization. Finally, It's easy to maintain, convinient for secondary development and practically operating in good condition.
Electromagnetic theories of surface-enhanced Raman spectroscopy.
Ding, Song-Yuan; You, En-Ming; Tian, Zhong-Qun; Moskovits, Martin
2017-07-07
Surface-enhanced Raman spectroscopy (SERS) and related spectroscopies are powered primarily by the concentration of the electromagnetic (EM) fields associated with light in or near appropriately nanostructured electrically-conducting materials, most prominently, but not exclusively high-conductivity metals such as silver and gold. This field concentration takes place on account of the excitation of surface-plasmon (SP) resonances in the nanostructured conductor. Optimizing nanostructures for SERS, therefore, implies optimizing the ability of plasmonic nanostructures to concentrate EM optical fields at locations where molecules of interest reside, and to enhance the radiation efficiency of the oscillating dipoles associated with these molecules and nanostructures. This review summarizes the development of theories over the past four decades pertinent to SERS, especially those contributing to our current understanding of SP-related SERS. Special emphasis is given to the salient strategies and theoretical approaches for optimizing nanostructures with hotspots as efficient EM near-field concentrating and far-field radiating substrates for SERS. A simple model is described in terms of which the upper limit of the SERS enhancement can be estimated. Several experimental strategies that may allow one to approach, or possibly exceed this limit, such as cascading the enhancement of the local and radiated EM field by the multiscale EM coupling of hierarchical structures, and generating hotspots by hybridizing an antenna mode with a plasmonic waveguide cavity mode, which would result in an increased local field enhancement, are discussed. Aiming to significantly broaden the application of SERS to other fields, and especially to material science, we consider hybrid structures of plasmonic nanostructures and other material phases and strategies for producing strong local EM fields at desired locations in such hybrid structures. In this vein, we consider some of the numerical
Directory of Open Access Journals (Sweden)
D. R. Bowdalo
2016-07-01
Full Text Available Models of atmospheric composition play an essential role in our scientific understanding of atmospheric processes and in providing policy strategies to deal with societally relevant problems such as climate change, air quality, and ecosystem degradation. The fidelity of these models needs to be assessed against observations to ensure that errors in model formulations are found and that model limitations are understood. A range of approaches are necessary for these comparisons. Here, we apply a spectral analysis methodology for this comparison. We use the Lomb–Scargle periodogram, a method similar to a Fourier transform, but better suited to deal with the gapped data sets typical of observational data. We apply this methodology to long-term hourly ozone observations and the equivalent model (GEOS-Chem output. We show that the spectrally transformed observational data show a distinct power spectrum with regimes indicative of meteorological processes (weather, macroweather and specific peaks observed at the daily and annual timescales together with corresponding harmonic peaks at one-half, one-third, etc., of these frequencies. Model output shows corresponding features. A comparison between the amplitude and phase of these peaks introduces a new comparison methodology between model and measurements. We focus on the amplitude and phase of diurnal and seasonal cycles and present observational/model comparisons and discuss model performance. We find large biases notably for the seasonal cycle in the mid-latitude Northern Hemisphere where the amplitudes are generally overestimated by up to 16 ppbv, and phases are too late on the order of 1–5 months. This spectral methodology can be applied to a range of model–measurement applications and is highly suitable for Multimodel Intercomparison Projects (MIPs.
International Nuclear Information System (INIS)
Orantin, N.
2007-09-01
The 2-matrix model has been introduced to study Ising model on random surfaces. Since then, the link between matrix models and arrangement of discrete surfaces has strongly tightened. This manuscript aims to investigate these deep links and extend them beyond the matrix models, following my work's evolution. First, I take care to define properly the hermitian 2 matrix model which gives rise to generating functions of discrete surfaces equipped with a spin structure. Then, I show how to compute all the terms in the topological expansion of any observable by using algebraic geometry tools. They are obtained as differential forms on an algebraic curve associated to the model: the spectral curve. In a second part, I show how to define such differentials on any algebraic curve even if it does not come from a matrix model. I then study their numerous symmetry properties under deformations of the algebraic curve. In particular, I show that these objects coincide with the topological expansion of the observable of a matrix model if the algebraic curve is the spectral curve of this model. Finally, I show that the fine tuning of the parameters ensures that these objects can be promoted to modular invariants and satisfy the holomorphic anomaly equation of the Kodaira-Spencer theory. This gives a new hint that the Dijkgraaf-Vafa conjecture is correct. (author)
Energy Technology Data Exchange (ETDEWEB)
Baba, H; Kanayama, K; Endo, N; Koromohara, K; Takayama, H [Kitami Institute of Technology, Hokkaido (Japan)
1996-10-27
Use of global insolation for estimating the corresponding spectral distribution is proposed. Measurements of global insolation spectrum throughout a year were compiled for clear days and cloudy days, ranked by 100W/m{sup 2}, for the clarification of spectral distribution. Global insolation quantity for a clear day was subject mainly to sun elevation. The global insolation spectral distribution with the sun elevation not lower than 15{degree} was similar to Bird`s model. Under the cloudy sky, energy density was lower in the region of wavelengths longer than the peak wavelength of 0.46{mu}m, and the distribution curve was sharper than that under the clear sky. Values given by Bird`s model were larger than measured values in the wavelength range of 0.6-1.8{mu}m, which was attributed to absorption by vapor. From the standard spectral distribution charts for the clear sky and cloudy sky, and from the dimensionless spectral distributions obtained by dividing them by the peak values, spectral distributions could be estimated of insolation quantities for the clear sky, cloudy sky, etc. As for the characteristics of spectral solar radiation on a tilt surface obtained from Bird`s model, they agreed with actually measured values at an angle of inclination of 60{degree} or smaller. 6 refs., 10 figs., 1 tab.
Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter S; Shirley, Eric L; Prendergast, David
2017-03-03
Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle ΔSCF approach can be rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.
On topological approach to local theory of surfaces in Calabi-Yau threefolds
DEFF Research Database (Denmark)
Gukov, Sergei; Liu, Chiu-Chu Melissa; Sheshmani, Artan
2017-01-01
We study the web of dualities relating various enumerative invariants, notably Gromov-Witten invariants and invariants that arise in topological gauge theory. In particular, we study Donaldson-Thomas gauge theory and its reductions to D=4 and D=2 which are relevant to the local theory of surfaces...
Simple and Multi-collision of an Ellipsoid with Planar Surfaces. Part I: Theory
Directory of Open Access Journals (Sweden)
Nicolae–Doru Stănescu
2017-11-01
Full Text Available This paper discusses the problem of simultaneous collisions between an ellipsoid and some planar surfaces. The approach is one based on the theory of screws and uses the notion of inertance. The authors consider that the coefficients of restitution are different for each planar surface and they obtain the velocities after the collision. An example concludes the theory.
1979-01-01
A reflectometer which can separately evaluate the spectral and diffuse reflectivities of surfaces is described. A phase locked detection system for the reflectometer is also described. A selective coating on aluminum potentially useful for flat plate solar collector applications is presented. The coating is composed of strongly bound copper oxide (divalent) and is formed by an etching process performed on an aluminum alloy with high copper content. Fabrication costs are expected to be small due to the one stop fabrication process. A number of conclusions gathered from the literature as to the required optical properties of flat plate solar collectors are discussed.
Directory of Open Access Journals (Sweden)
Xi Shao
2016-03-01
Full Text Available The Visible Infrared Imaging Radiometer Suite (VIIRS onboard Suomi National Polar Orbiting Partnership (SNPP uses a solar diffuser (SD as its radiometric calibrator for the reflective solar band calibration. The SD is made of Spectralon™ (one type of fluoropolymer and was chosen because of its controlled reflectance in the Visible/Near-Infrared/Shortwave-Infrared region and its near-Lambertian reflectance property. On-orbit changes in VIIRS SD reflectance as monitored by the Solar Diffuser Stability Monitor showed faster degradation of SD reflectance for 0.4 to 0.6 µm channels than the longer wavelength channels. Analysis of VIIRS SD reflectance data show that the spectral dependent degradation of SD reflectance in short wavelength can be explained with a SD Surface Roughness (length scale << wavelength based Rayleigh Scattering (SRRS model due to exposure to solar UV radiation and energetic particles. The characteristic length parameter of the SD surface roughness is derived from the long term reflectance data of the VIIRS SD and it changes at approximately the tens of nanometers level over the operational period of VIIRS. This estimated roughness length scale is consistent with the experimental result from radiation exposure of a fluoropolymer sample and validates the applicability of the Rayleigh scattering-based model. The model is also applicable to explaining the spectral dependent degradation of the SDs on other satellites. This novel approach allows us to better understand the physical processes of the SD degradation, and is complementary to previous mathematics based models.
[Modeling and Simulation of Spectral Polarimetric BRDF].
Ling, Jin-jiang; Li, Gang; Zhang, Ren-bin; Tang, Qian; Ye, Qiu
2016-01-01
Under the conditions of the polarized light, The reflective surface of the object is affected by many factors, refractive index, surface roughness, and so the angle of incidence. For the rough surface in the different wavelengths of light exhibit different reflection characteristics of polarization, a spectral polarimetric BRDF based on Kirchhof theory is proposee. The spectral model of complex refraction index is combined with refraction index and extinction coefficient spectral model which were got by using the known complex refraction index at different value. Then get the spectral model of surface roughness derived from the classical surface roughness measuring method combined with the Fresnel reflection function. Take the spectral model of refraction index and roughness into the BRDF model, then the spectral polarimetirc BRDF model is proposed. Compare the simulation results of the refractive index varies with wavelength, roughness is constant, the refraction index and roughness both vary with wavelength and origin model with other papers, it shows that, the spectral polarimetric BRDF model can show the polarization characteristics of the surface accurately, and can provide a reliable basis for the application of polarization remote sensing, and other aspects of the classification of substances.
Wang, Hong-Fei; Gan, Wei; Lu, Rong; Rao, Yi; Wu, Bao-Hua
Sum frequency generation vibrational spectroscopy (SFG-VS) has been proven to be a uniquely effective spectroscopic technique in the investigation of molecular structure and conformations, as well as the dynamics of molecular interfaces. However, the ability to apply SFG-VS to complex molecular interfaces has been limited by the ability to abstract quantitative information from SFG-VS experiments. In this review, we try to make assessments of the limitations, issues and techniques as well as methodologies in quantitative orientational and spectral analysis with SFG-VS. Based on these assessments, we also try to summarize recent developments in methodologies on quantitative orientational and spectral analysis in SFG-VS, and their applications to detailed analysis of SFG-VS data of various vapour/neat liquid interfaces. A rigorous formulation of the polarization null angle (PNA) method is given for accurate determination of the orientational parameter D = /, and comparison between the PNA method with the commonly used polarization intensity ratio (PIR) method is discussed. The polarization and incident angle dependencies of the SFG-VS intensity are also reviewed, in the light of how experimental arrangements can be optimized to effectively abstract crucial information from the SFG-VS experiments. The values and models of the local field factors in the molecular layers are discussed. In order to examine the validity and limitations of the bond polarizability derivative model, the general expressions for molecular hyperpolarizability tensors and their expression with the bond polarizability derivative model for C3v, C2v and C∞v molecular groups are given in the two appendixes. We show that the bond polarizability derivative model can quantitatively describe many aspects of the intensities observed in the SFG-VS spectrum of the vapour/neat liquid interfaces in different polarizations. Using the polarization analysis in SFG-VS, polarization selection rules or
Directory of Open Access Journals (Sweden)
Yu. S. Maklygina
2016-01-01
Full Text Available The development and the spectral research of unique coating as crystalline nanoparticles of IR photosensitizers were performed for the creation of hydroxyapatite implants with photobactericidal properties. It has been proved that by the interaction of nanoparticles covering implant with the polar solvent, which simulates the interaction of the implant with the biocomponents in vivo (fast proliferating and with immunocompetent cells, photosensitizers nanoparticles change the spectroscopic properties, becoming fluorescent and phototoxic. Thus, the developed coating based on crystalline photosensitizer nanoparticles with studied specific properties should have antibacterial, anti-inflammatory effect by the photodynamic treatment in the near implant area. This research opens the prospect of the local prevention of inflammatory and autoimmune reactions in the area of implantation. The results of the study suggest a promising this technology in order to create implants with photobactericidal properties.
Leidenfrost drops cooling surfaces: theory and interferometric measurement
Van Limbeek, Michiel A. J.; Klein Schaarsberg, Martin H.; Sobac, Benjamin; Rednikov, Alexey; Sun, Chao; Colinet, Pierre; Lohse, Detlef
2017-01-01
When a liquid drop is placed on a highly superheated surface, it can be levitated by its own vapour. This remarkable phenomenon is referred to as the Leidenfrost effect. The thermally insulating vapour film results in a severe reduction of the heat transfer rate compared to experiments at lower surface temperatures, where the drop is in direct contact with the solid surface. A commonly made assumption is that this solid surface is isothermal, which is at least questionable for materials of lo...
International Nuclear Information System (INIS)
Dev, Pravin Jeba; Shanmugam, Palanisamy
2014-01-01
Water-leaving radiances (L w ) measured from the deck of a ship or boat in oceanic and lake waters are widely and operationally used for satellite sensor vicarious calibration and validation and development of remote-sensing algorithms to understand interdisciplinary coastal ocean properties and processes. However, accurate determination of L w remains to be a challenging issue because of the limitations of the existing methods to accurately remove the undesired signal (surface-reflected light of the sky and sun) from above-surface measurements of the total upwelling radiance leaving the water surface. In this study, a new theory is developed and applied to the above-surface radiometric data measured from clear, turbid and eutrophic waters. The new method effectively removes surface-reflected contributions from the total upwelling radiance signal under different sky (clear sky to overcast sky) and sun glint conditions. The L w spectra obtained from the above-surface radiance data using the new method are found to match well with those extrapolated from the upwelling radiances (L u ) measured with another set of underwater radiometers (used just below the sea surface). The new method proves to be a viable alternative, especially in circumstances when the above-surface measurements of radiances are severally contaminated by the surface-reflected light fields. Since spectral radiance measurements are also sensitive to the observation angles, and to the magnitude of the radiometer's solid angle field of view, above-surface radiances are also measured for different viewing angles in highly eutrophic waters. Such measurements show large deviations in L w spectra except at lower viewing angles (30°). When applied to these data, the new method eliminates the undesired signal encountered at higher viewing angles and delivers accurate water-leaving radiance data. These results suggest that the new method is capable of removing the surface-reflected light fields from both
Ultraviolet Raman Spectral Signatures in Support of Lisa (Laser Interrogation of Surface Agents)
National Research Council Canada - National Science Library
Sedlacek, III, Arthur J; Finfrock, Charles C; Christesen, Steve; Chyba, Tom; Higdon, Scott
2003-01-01
... (Laser Interrogation of Surface Agents). This engineering, testing and evaluation effort uses a novel mini-Raman lidar technique for on-the-move, short-range, non-contact detection and identification of chemical agents on the battlefield...
A novel supersymmetry in 2-dimensional Yang-Mills theory on Riemann surfaces
International Nuclear Information System (INIS)
Soda, Jiro
1991-02-01
We find a novel supersymmetry in 2-dimensional Maxwell and Yang-Mills theories. Using this supersymmetry, it is shown that the 2-dimensional Euclidean pure gauge theory on a closed Riemann surface Σ can be reduced to a topological field theory which is the 3-dimensional Chern-Simons gauge theory in the special space-time topology Σ x R. Related problems are also discussed. (author)
Ehrlich, André; Bierwirth, Eike; Istomina, Larysa; Wendisch, Manfred
2017-09-01
The passive solar remote sensing of cloud properties over highly reflecting ground is challenging, mostly due to the low contrast between the cloud reflectivity and that of the underlying surfaces (sea ice and snow). Uncertainties in the retrieved cloud optical thickness τ and cloud droplet effective radius reff, C may arise from uncertainties in the assumed spectral surface albedo, which is mainly determined by the generally unknown effective snow grain size reff, S. Therefore, in a first step the effects of the assumed snow grain size are systematically quantified for the conventional bispectral retrieval technique of τ and reff, C for liquid water clouds. In general, the impact of uncertainties of reff, S is largest for small snow grain sizes. While the uncertainties of retrieved τ are independent of the cloud optical thickness and solar zenith angle, the bias of retrieved reff, C increases for optically thin clouds and high Sun. The largest deviations between the retrieved and true original values are found with 83 % for τ and 62 % for reff, C. In the second part of the paper a retrieval method is presented that simultaneously derives all three parameters (τ, reff, C, reff, S) and therefore accounts for changes in the snow grain size. Ratios of spectral cloud reflectivity measurements at the three wavelengths λ1 = 1040 nm (sensitive to reff, S), λ2 = 1650 nm (sensitive to τ), and λ3 = 2100 nm (sensitive to reff, C) are combined in a trispectral retrieval algorithm. In a feasibility study, spectral cloud reflectivity measurements collected by the Spectral Modular Airborne Radiation measurement sysTem (SMART) during the research campaign Vertical Distribution of Ice in Arctic Mixed-Phase Clouds (VERDI, April/May 2012) were used to test the retrieval procedure. Two cases of observations above the Canadian Beaufort Sea, one with dense snow-covered sea ice and another with a distinct snow-covered sea ice edge are analysed. The retrieved values of τ, reff
Directory of Open Access Journals (Sweden)
A. Ehrlich
2017-09-01
Full Text Available The passive solar remote sensing of cloud properties over highly reflecting ground is challenging, mostly due to the low contrast between the cloud reflectivity and that of the underlying surfaces (sea ice and snow. Uncertainties in the retrieved cloud optical thickness τ and cloud droplet effective radius reff, C may arise from uncertainties in the assumed spectral surface albedo, which is mainly determined by the generally unknown effective snow grain size reff, S. Therefore, in a first step the effects of the assumed snow grain size are systematically quantified for the conventional bispectral retrieval technique of τ and reff, C for liquid water clouds. In general, the impact of uncertainties of reff, S is largest for small snow grain sizes. While the uncertainties of retrieved τ are independent of the cloud optical thickness and solar zenith angle, the bias of retrieved reff, C increases for optically thin clouds and high Sun. The largest deviations between the retrieved and true original values are found with 83 % for τ and 62 % for reff, C.In the second part of the paper a retrieval method is presented that simultaneously derives all three parameters (τ, reff, C, reff, S and therefore accounts for changes in the snow grain size. Ratios of spectral cloud reflectivity measurements at the three wavelengths λ1 = 1040 nm (sensitive to reff, S, λ2 = 1650 nm (sensitive to τ, and λ3 = 2100 nm (sensitive to reff, C are combined in a trispectral retrieval algorithm. In a feasibility study, spectral cloud reflectivity measurements collected by the Spectral Modular Airborne Radiation measurement sysTem (SMART during the research campaign Vertical Distribution of Ice in Arctic Mixed-Phase Clouds (VERDI, April/May 2012 were used to test the retrieval procedure. Two cases of observations above the Canadian Beaufort Sea, one with dense snow-covered sea ice and another with a distinct snow-covered sea ice
McPartland, M.; Kane, E. S.; Turetsky, M. R.; Douglass, T.; Falkowski, M. J.; Montgomery, R.; Edwards, J.
2015-12-01
Arctic and boreal peatlands serve as major reservoirs of terrestrial organic carbon (C) because Net Primary Productivity (NPP) outstrips C loss from decomposition over long periods of time. Peatland productivity varies as a function of water table position and surface moisture content, making C storage in these systems particularly vulnerable to the climate warming and drying predicted for high latitudes. Detailed spatial knowledge of how aboveground vegetation communities respond to changes in hydrology would allow for ecosystem response to environmental change to be measured at the landscape scale. This study leverages remotely sensed data along with field measurements taken at the Alaska Peatland Experiment (APEX) at the Bonanza Creek Long Term Ecological Research site to examine relationships between plant solar reflectance and surface moisture. APEX is a decade-long experiment investigating the effects of hydrologic change on peatland ecosystems using water table manipulation treatments (raised, lowered, and control). Water table levels were manipulated throughout the 2015 growing season, resulting in a maximum separation of 35 cm between raised and lowered treatment plots. Water table position, soil moisture content, depth to seasonal ice, soil temperature, photosynthetically active radiation (PAR), CO2 and CH4 fluxes were measured as predictors of C loss through decomposition and NPP. Vegetation was surveyed for percent cover of plant functional types. Remote sensing data was collected during peak growing season, when the separation between treatment plots was at maximum difference. Imagery was acquired via a SenseFly eBee airborne platform equipped with a Canon S110 red-edge camera capable of detecting spectral reflectance from plant tissue at 715 nm band center to within centimeters of spatial resolution. Here, we investigate empirical relationships between spectral reflectance, water table position, and surface moisture in relation to peat carbon balance.
Satellite estimation of surface spectral ultraviolet irradiance using OMI data in East Asia
Lee, H.; Kim, J.; Jeong, U.
2017-12-01
Due to a strong influence to the human health and ecosystem environment, continuous monitoring of the surface ultraviolet (UV) irradiance is important nowadays. The amount of UVA (320-400 nm) and UVB (290-320 nm) radiation at the Earth surface depends on the extent of Rayleigh scattering by atmospheric gas molecules, the radiative absorption by ozone, radiative scattering by clouds, and both absorption and scattering by airborne aerosols. Thus advanced consideration of these factors is the essential part to establish the process of UV irradiance estimation. Also UV index (UVI) is a simple parameter to show the strength of surface UV irradiance, therefore UVI has been widely utilized for the purpose of UV monitoring. In this study, we estimate surface UV irradiance at East Asia using realistic input based on OMI Total Ozone and reflectivity, and then validate this estimated comparing to UV irradiance from World Ozone and Ultraviolet Radiation Data Centre (WOUDC) data. In this work, we also try to develop our own retrieval algorithm for better estimation of surface irradiance. We use the Vector Linearized Discrete Ordinate Radiative Transfer (VLIDORT) model version 2.6 for our UV irradiance calculation. The input to the VLIDORT radiative transfer calculations are the total ozone column (TOMS V7 climatology), the surface albedo (Herman and Celarier, 1997) and the cloud optical depth. Based on these, the UV irradiance is calculated based on look-up table (LUT) approach. To correct absorbing aerosol, UV irradiance algorithm added climatological aerosol information (Arola et al., 2009). The further study, we analyze the comprehensive uncertainty analysis based on LUT and all input parameters.
Detection of small surface vessels in near, medium, and far infrared spectral bands
Dulski, R.; Milewski, S.; Kastek, M.; Trzaskawka, P.; Szustakowski, M.; Ciurapinski, W.; Zyczkowski, M.
2011-11-01
Protection of naval bases and harbors requires close co-operation between security and access control systems covering land areas and those monitoring sea approach routes. The typical location of naval bases and harbors - usually next to a large city - makes it difficult to detect and identify a threat in the dense regular traffic of various sea vessels (i.e. merchant ships, fishing boats, tourist ships). Due to the properties of vessel control systems, such as AIS (Automatic Identification System), and the effectiveness of radar and optoelectronic systems against different targets it seems that fast motor boats called RIB (Rigid Inflatable Boat) could be the most serious threat to ships and harbor infrastructure. In the paper the process and conditions for the detection and identification of high-speed boats in the areas of ports and naval bases in the near, medium and far infrared is presented. Based on the results of measurements and recorded thermal images the actual temperature contrast delta T (RIB / sea) will be determined, which will further allow to specify the theoretical ranges of detection and identification of the RIB-type targets for an operating security system. The data will also help to determine the possible advantages of image fusion where the component images are taken in different spectral ranges. This will increase the probability of identifying the object by the multi-sensor security system equipped additionally with the appropriate algorithms for detecting, tracking and performing the fusion of images from the visible and infrared cameras.
Spectral asymptotics of a strong delta ' interaction supported by a surface
Czech Academy of Sciences Publication Activity Database
Exner, Pavel; Jex, M.
2014-01-01
Roč. 378, 30-31 (2014), s. 2091-2095 ISSN 0375-9601 R&D Projects: GA ČR(CZ) GA14-06818S Institutional support: RVO:61389005 Keywords : delta ' surface interaction * strong coupling expansion Subject RIV: BE - Theoretical Physics Impact factor: 1.683, year: 2014
Zhang, Liang; Nelson, Leonard Y.; Seibel, Eric J.
2012-07-01
An ultrathin scanning fiber endoscope, originally developed for cancer diagnosis, was used to image dental occlusal surfaces as well as shallow artificially induced enamel erosions from human extracted teeth (n=40). Enhanced image resolution of occlusal surfaces was obtained using a short-wavelength 405-nm illumination laser. In addition, artificial erosions of varying depths were also imaged with 405-, 404-, 532-, and 635-nm illumination lasers. Laser-induced autofluorescence images of the teeth using 405-nm illumination were also obtained. Contrast between sound and eroded enamel was quantitatively computed for each imaging modality. For shallow erosions, the image contrast with respect to sound enamel was greatest for the 405-nm reflected image. It was also determined that the increased contrast was in large part due to volume scattering with a smaller component from surface scattering. Furthermore, images obtained with a shallow penetration depth illumination laser (405 nm) provided the greatest detail of surface enamel topography since the reflected light does not contain contributions from light reflected from greater depths within the enamel tissue. Multilayered Monte Carlo simulations were also performed to confirm the experimental results.
Hertzberg, Jared B; Aksit, Mahmut; Otelaja, Obafemi O; Stewart, Derek A; Robinson, Richard D
2014-02-12
Thermal transport in nanostructures is strongly affected by phonon-surface interactions, which are expected to depend on the phonon's wavelength and the surface roughness. Here we fabricate silicon nanosheets, measure their surface roughness (∼ 1 nm) using atomic force microscopy (AFM), and assess the phonon scattering rate in the sheets with a novel technique: a microscale phonon spectrometer. The spectrometer employs superconducting tunnel junctions (STJs) to produce and detect controllable nonthermal distributions of phonons from ∼ 90 to ∼ 870 GHz. This technique offers spectral resolution nearly 10 times better than a thermal conductance measurement. We compare measured phonon transmission rates to rates predicted by a Monte Carlo model of phonon trajectories, assuming that these trajectories are dominated by phonon-surface interactions and using the Ziman theory to predict phonon-surface scattering rates based on surface topology. Whereas theory predicts a diffuse surface scattering probability of less than 40%, our measurements are consistent with a 100% probability. Our nanosheets therefore exhibit the so-called "Casimir limit" at a much lower frequency than expected if the phonon scattering rates follow the Ziman theory for a 1 nm surface roughness. Such a result holds implications for thermal management in nanoscale electronics and the design of nanostructured thermoelectrics.
Hao, Na; Moysey, Stephen M. J.; Powell, Brian A.; Ntarlagiannis, Dimitrios
2016-12-01
Surface complexation models are widely used with batch adsorption experiments to characterize and predict surface geochemical processes in porous media. In contrast, the spectral induced polarization (SIP) method has recently been used to non-invasively monitor in situ subsurface chemical reactions in porous media, such as ion adsorption processes on mineral surfaces. Here we compare these tools for investigating surface site density changes during pH-dependent sodium adsorption on a silica gel. Continuous SIP measurements were conducted using a lab scale column packed with silica gel. A constant inflow of 0.05 M NaCl solution was introduced to the column while the influent pH was changed from 7.0 to 10.0 over the course of the experiment. The SIP measurements indicate that the pH change caused a 38.49 ± 0.30 μS cm- 1 increase in the imaginary conductivity of the silica gel. This increase is thought to result from deprotonation of silanol groups on the silica gel surface caused by the rise in pH, followed by sorption of Na+ cations. Fitting the SIP data using the mechanistic model of Leroy et al. (Leroyet al., 2008), which is based on the triple layer model of a mineral surface, we estimated an increase in the silica gel surface site density of 26.9 × 1016 sites m- 2. We independently used a potentiometric acid-base titration data for the silica gel to calibrate the triple layer model using the software FITEQL and observed a total increase in the surface site density for sodium sorption of 11.2 × 1016 sites m- 2, which is approximately 2.4 times smaller than the value estimated using the SIP model. By simulating the SIP response based on the calibrated surface complexation model, we found a moderate association between the measured and estimated imaginary conductivity (R2 = 0.65). These results suggest that the surface complexation model used here does not capture all mechanisms contributing to polarization of the silica gel captured by the SIP data.
Xu, Chen; Tian, Hui; Reece, Charles E.; Kelley, Michael J.
2012-04-01
Microroughness is viewed as a critical issue for attaining optimum performance of superconducting radio frequency accelerator cavities. The principal surface smoothing methods are buffered chemical polish (BCP) and electropolish (EP). The resulting topography is characterized by atomic force microscopy (AFM). The power spectral density (PSD) of AFM data provides a more thorough description of the topography than a single-value roughness measurement. In this work, one dimensional average PSD functions derived from topography of BCP and EP with different controlled starting conditions and durations have been fitted with a combination of power law, K correlation, and shifted Gaussian models to extract characteristic parameters at different spatial harmonic scales. While the simplest characterizations of these data are not new, the systematic tracking of scale-specific roughness as a function of processing is new and offers feedback for tighter process prescriptions more knowledgably targeted at beneficial niobium topography for superconducting radio frequency applications.
International Nuclear Information System (INIS)
Reece, Charles; Tian, Hui; Kelley, Michael; Xu, Chen
2012-01-01
Microroughness is viewed as a critical issue for attaining optimum performance of superconducting radio frequency accelerator cavities. The principal surface smoothing methods are buffered chemical polish (BCP) and electropolish (EP). The resulting topography is characterized by atomic force microscopy (AFM). The power spectral density (PSD) of AFM data provides a more thorough description of the topography than a single-value roughness measurement. In this work, one dimensional average PSD functions derived from topography of BCP and EP with different controlled starting conditions and durations have been fitted with a combination of power law, K correlation, and shifted Gaussian models to extract characteristic parameters at different spatial harmonic scales. While the simplest characterizations of these data are not new, the systematic tracking of scale-specific roughness as a function of processing is new and offers feedback for tighter process prescriptions more knowledgably targeted at beneficial niobium topography for superconducting radio frequency applications.
International Nuclear Information System (INIS)
Bogomolov, G.D.; Jeong, Uk Young; Zhizhin, G.N.; Nikitin, A.K.; Zavyalov, V.V.; Kazakevich, G.M.; Lee, Byung Cheol
2005-01-01
First experiments for observation of surface electromagnetic waves (SEW) in the terahertz spectral range generated on dense aluminum films covering the optical quality glass plates are presented in this paper. Coherent radiation of the new free-electron laser covering the frequency range from 30 to 100cm -1 was used. The interference technique employing SEW propagation in the part of one shoulder of the asymmetric interferometer was applied. From the interference pattern the real part of SEW's effective refractive index ae ' was determined for the two laser emission wavelengths: at λ=150μm-ae ' =1+5x10 -5 , at λ=110μm-ae ' =1+8x10 -4 . High sensitivity of the interference patterns to overlayers made of Ge and Si with thickness of 100nm was demonstrated as well
International Nuclear Information System (INIS)
Church, E.L.; Takacs, P.Z.
1986-04-01
The accurate characterization of mirror surfaces requires the estimation of two-dimensional distribution functions and power spectra from trend-contaminated profile measurements. The rationale behind this, and our measurement and processing procedures, are described. The distinction between profile and area spectra is indicated, and since measurements often suggest inverse-power-law forms, a discussion of classical and fractal models of processes leading to these forms is included. 9 refs
Directory of Open Access Journals (Sweden)
Bawadi Nor Faizah
2016-01-01
Full Text Available Research in the important parameters for modeling the dynamic behavior of soils has led to rapid development of the small strain stiffness and damping ratio for use in the seismic method. It is because, the experimental determination of the damping ratio is problematic, especially for hard soils sample. Many researchers have proved that the surface wave method is a reliable tool to determine shear wave velocity and damping ratio profiles at a site with very small strains level. Surface wave methods based on Rayleigh waves propagation and the resulting attenuation curve can become erroneous when higher modes contribute to the soil’s response. In this study, two approaches has been used to determine the shear strain amplitude and damping ratio of residual soils at small strain level using Spectral Analysis of Surface Wave (SASW method. One is to derive shear strain amplitude from the frequency-response curve and the other is to derive damping ratio from travel-time data. Then, the results are compared to the conventional method.
A classroom theory of the surface plasmon polariton
International Nuclear Information System (INIS)
Barchiesi, Dominique
2012-01-01
Surface plasmon resonance, also called the surface plasmon polariton, is an attractive illustration of basic electromagnetism. The investigation of this phenomenon in textbooks is often confusing for undergraduate students. The link between classical concepts of resonance and the solution of the problem is proposed in this work to clarify the procedure. The relationship with the course of solid state physics is proposed using the dispersion curves. The experimental setups are also mentioned. (paper)
Non-perturbative string theories and singular surfaces
International Nuclear Information System (INIS)
Bochicchio, M.
1990-01-01
Singular surfaces are shown to be dense in the Teichmueller space of all Riemann surfaces and in the grasmannian. This happens because a regular surface of genus h, obtained identifying 2h disks in pairs, can be approximated by a very large genus singular surface with punctures dense in the 2h disks. A scale ε is introduced and the approximate genus is defined as half the number of connected regions covered by punctures of radius ε. The non-perturbative partition function is proposed to be a scaling limit of the partition function on such infinite genus singular surfaces with a weight which is the coupling constant g raised to the approximate genus. For a gaussian model in any space-time dimension the regularized partition function on singular surfaces of infinite genus is the partition function of a two-dimensional lattice gas of charges and monopoles. It is shown that modular invariance of the partition function implies a version of the Dirac quantization condition for the values of the e/m charges. Before the scaling limit the phases of the lattice gas may be classified according to the 't Hooft criteria for the condensation of e/m operators. (orig.)
High-Resolution Mapping of Urban Surface Water Using ZY-3 Multi-Spectral Imagery
Directory of Open Access Journals (Sweden)
Fangfang Yao
2015-09-01
Full Text Available Accurate information of urban surface water is important for assessing the role it plays in urban ecosystem services under the content of urbanization and climate change. However, high-resolution monitoring of urban water bodies using remote sensing remains a challenge because of the limitation of previous water indices and the dark building shadow effect. To address this problem, we proposed an automated urban water extraction method (UWEM which combines a new water index, together with a building shadow detection method. Firstly, we trained the parameters of UWEM using ZY-3 imagery of Qingdao, China. Then we verified the algorithm using five other sub-scenes (Aksu, Fuzhou, Hanyang, Huangpo and Huainan ZY-3 imagery. The performance was compared with that of the Normalized Difference Water Index (NDWI. Results indicated that UWEM performed significantly better at the sub-scenes with kappa coefficients improved by 7.87%, 32.35%, 12.64%, 29.72%, 14.29%, respectively, and total omission and commission error reduced by 61.53%, 65.74%, 83.51%, 82.44%, and 74.40%, respectively. Furthermore, UWEM has more stable performances than NDWI’s in a range of thresholds near zero. It reduces the over- and under-estimation issues which often accompany previous water indices when mapping urban surface water under complex environmental conditions.
On application of ion-photon emission method in spectral analysis of surface of different materials
International Nuclear Information System (INIS)
Bazhin, A.I.; Buravlev, Yu.M.; Ryzhov, V.N.
1983-01-01
Possibilities of application of ion-photom emission (IPE) method for determining element composition of the aluminium bronzes surface and profiles of distribution of hydrogen and helium implanted in metals (Mon Wn Cun Aln OKh18N10T steel) by ion bombardment have been studied. As ion source duoplasmatron which permits to obtain ions of inert (helium, argon) and active (hydrogenn oxygen) gases with current density 0.1-1 mA/cm 2 in the beam and energy from 5 to 25 keV has been applied. The photomultiplier PEM-79 has been used as a detector of optical radiation arising in the course of ion bombardment of the sample. For spectra recording the two-coordinate recorder has been used. Calibration charts which permit to determine the concentration of the investigated elements with 3-5% accuracy are obtained. The method sensitivity depends on excitation energy of transition observed in the spectrum. By known volumetric element concentration in the sample one can determine its concentration on a sUrface without resorting to a calibration chart in the coUrse of target sputtering. It has been found that the target impurity sputtering coefficient becomes nonselective to their relatiVe content. At wide incidence angles of ion beam. In contrast to other excitation methods (arc, spark) the IPE method possesses locality which constitutes 1 μm at a quite simple method of ion beam focussing (single lens)
Ising model of a randomly triangulated random surface as a definition of fermionic string theory
International Nuclear Information System (INIS)
Bershadsky, M.A.; Migdal, A.A.
1986-01-01
Fermionic degrees of freedom are added to randomly triangulated planar random surfaces. It is shown that the Ising model on a fixed graph is equivalent to a certain Majorana fermion theory on the dual graph. (orig.)
High intensity surface plasma waves, theory and PIC simulations
Raynaud, M.; Héron, A.; Adam, J.-C.
2018-01-01
With the development of intense (>1019 W cm-2) short pulses (≤25 fs) laser with very high contrast, surface plasma wave (SPW) can be explored in the relativistic regime. As the SPW propagates with a phase velocity close to the speed of light it may results in a strong acceleration of electron bunches along the surface permitting them to reach relativistic energies. This may be important e.g. for applications in the field of plasma-based accelerators. We investigate in this work the excitation of SPWs on grating preformed over-dense plasmas for laser intensities ranging from 1019 up to 1021 W cm-2. We discuss the nature of the interaction with respect to the solid case in which surface plasmon can be resonantly excited with weak laser intensity. In particular, we show the importance of the pulse duration and focalization of the laser beam on the amplitude of the SPW.
A review of the theories of non-critical strings and random surfaces
International Nuclear Information System (INIS)
Ambjoern, J.
1988-11-01
I review the basic properties of the theory of random surfaces. It is shown that the theory gives a correct description of strings in dimensions d≤1 and of matter fields with central charge c≤1. In this region it coincides with the new results of Knizhnik, Polyakov and Zamolodchikov. Analytical and numerical results for the discretized model and for the standard continuum string model for d>1 indicate a trivial theory in this region. (orig.)
TENSOR CALCULUS with applications to Differential Theory of Surfaces and Dynamics
DEFF Research Database (Denmark)
Nielsen, Søren R. K.
The present outline on tensor calculus with special application to differential theory of surfaces and dynamics represents a modified and extended version of a lecture note written by the author as an introduction to a course on shell theory given together with Ph.D. Jesper Winther Stærdahl...
Understanding colloidal charge renormalization from surface chemistry: Experiment and theory
Gisler, T.; Schulz, S. F.; Borkovec, M.; Sticher, H.; Schurtenberger, P.; D'Aguanno, B.; Klein, R.
1994-12-01
In this paper we report on the charging behavior of latex particles in aqueous suspensions. We use static light scattering and acid-base titrations as complementary techniques to observe both effective and bare particle charges. Acid-base titrations at various ionic strengths provide the pH dependent charging curves. The surface chemical parameters (dissociation constant of the acidic carboxylic groups, total density of ionizable sites and Stern capacitance) are determined from fits of a Stern layer model to the titration data. We find strong evidence that the dissociation of protons is the only specific adsorption process. Effective particle charges are determined by fits of integral equation calculations of the polydisperse static structure factor to the static light scattering data. A generalization of the Poisson-Boltzmann cell model including the dissociation of the acidic surface groups and the autodissociation of water is used to predict effective particle charges from the surface chemical parameters determined by the titration experiments. We find that the light scattering data are best described by a model where a small fraction of the ionizable surface sites are sulfate groups which are completely dissociated at moderate pH. These effective charges are comparable to the predictions by a basic cell model where charge regulation is absent.
Leidenfrost drops cooling surfaces: theory and interferometric measurement
Van Limbeek, Michiel A. J.; Klein Schaarsberg, Martin H.; Sobac, Benjamin; Rednikov, Alexey; Sun, Chao; Colinet, Pierre; Lohse, Detlef
2017-01-01
When a liquid drop is placed on a highly superheated surface, it can be levitated by its own vapour. This remarkable phenomenon is referred to as the Leidenfrost effect. The thermally insulating vapour film results in a severe reduction of the heat transfer rate compared to experiments at lower
Comparison of the GHSSmooth and the Rayleigh-Rice surface scatter theories
Harvey, James E.; Pfisterer, Richard N.
2016-09-01
The scalar-based GHSSmooth surface scatter theory results in an expression for the BRDF in terms of the surface PSD that is very similar to that provided by the rigorous Rayleigh-Rice (RR) vector perturbation theory. However it contains correction factors for two extreme situations not shared by the RR theory: (i) large incident or scattered angles that result in some portion of the scattered radiance distribution falling outside of the unit circle in direction cosine space, and (ii) the situation where the relevant rms surface roughness, σrel, is less than the total intrinsic rms roughness of the scattering surface. Also, the RR obliquity factor has been discovered to be an approximation of the more general GHSSmooth obliquity factor due to a little-known (or long-forgotten) implicit assumption in the RR theory that the surface autocovariance length is longer than the wavelength of the scattered radiation. This assumption allowed retaining only quadratic terms and lower in the series expansion for the cosine function, and results in reducing the validity of RR predictions for scattering angles greater than 60°. This inaccurate obliquity factor in the RR theory is also the cause of a complementary unrealistic "hook" at the high spatial frequency end of the predicted surface PSD when performing the inverse scattering problem. Furthermore, if we empirically substitute the polarization reflectance, Q, from the RR expression for the scalar reflectance, R, in the GHSSmooth expression, it inherits all of the polarization capabilities of the rigorous RR vector perturbation theory.
International Nuclear Information System (INIS)
Lovric, D.; Gumhalter, B.
1988-01-01
The relevance of van der Waals interactions in the scattering of neutral atoms from adsorbates has been recently confirmed by highly sensitive molecular-beam techniques. The theoretical descriptions of the collision dynamics which followed the experimental studies have necessitated very careful qualitative and quantitative examinations and evaluations of the properties of atom-adsorbate van der Waals interactions for specific systems. In this work we present a microscopic calculation of the strengths and reference-plane positions for van der Waals potentials relevant for scattering of He atoms from CO adsorbed on various metallic substrates. In order to take into account the specificities of the polarization properties of real metals (noble and transition metals) and of chemisorbed CO, we first calculate the spectra of the electronic excitations characteristic of the respective electronic subsystems by using various data sources available and combine them with the existing theoretical models. The reliability of the calculated spectra is then verified in each particular case by universal sum rules which may be established for the electronic excitations of surfaces and adsorbates. The substrate and adsorbate polarization properties which derive from these calculations serve as input data for the evaluation of the strengths and reference-plane positions of van der Waals potentials whose computed values are tabulated for a number of real chemisorption systems. The implications of the obtained results are discussed in regard to the atom-adsorbate scattering cross sections pertinent to molecular-beam scattering experiments
Park, Jun; Hwang, Seung-On
2017-11-01
The impact of a spectral nudging technique for the dynamical downscaling of the summer surface air temperature in a high-resolution regional atmospheric model is assessed. The performance of this technique is measured by comparing 16 analysis-driven simulation sets of physical parameterization combinations of two shortwave radiation and four land surface model schemes of the model, which are known to be crucial for the simulation of the surface air temperature. It is found that the application of spectral nudging to the outermost domain has a greater impact on the regional climate than any combination of shortwave radiation and land surface model physics schemes. The optimal choice of two model physics parameterizations is helpful for obtaining more realistic spatiotemporal distributions of land surface variables such as the surface air temperature, precipitation, and surface fluxes. However, employing spectral nudging adds more value to the results; the improvement is greater than using sophisticated shortwave radiation and land surface model physical parameterizations. This result indicates that spectral nudging applied to the outermost domain provides a more accurate lateral boundary condition to the innermost domain when forced by analysis data by securing the consistency with large-scale forcing over a regional domain. This consequently indirectly helps two physical parameterizations to produce small-scale features closer to the observed values, leading to a better representation of the surface air temperature in a high-resolution downscaled climate.
Surface flute waves in plasmas theory and applications
Girka, Volodymyr; Thumm, Manfred
2014-01-01
The book presents results of a comprehensive study of various features of eigen electromagnetic waves propagating across the axis of plasma filled metal waveguides with cylindrical geometry. The authors collected in one book material on various features of surface flute waves, i. e. impact of waveguide design on wave dispersion, wave damping influenced by various reasons, impact of plasma density and external magnetic field inhomogeneity on the wave, and impact of waveguide corrugation and electric current on the wave. A variety of present surface waves applications and possible future applications is also included. Using the method of successive approximations it is shown how one can solve problems, which concern real experimental devices, starting from simple models. The book applies to both professionals dealing with problems of confined plasmas and to graduate and post-graduate students specializing in the field of plasma physics and related applications.
Biagini, Maria Rosa; Tozzi, Alessandro; Grippo, Antonello; Galli, Andrea; Milani, Stefano; Amantini, Aldo
2006-01-01
AIM: To evaluate the myoelectric manifestations of peripheral fatigability in patients with primary biliary cirrhosis in comparison to healthy subjects. METHODS: Sixteen women with primary biliary cirrhosis without comorbidity and 13 healthy women matched for age and body mass index (BMI) completed the self-reported questionnaire fatigue impact scale. All subjects underwent surface electromyography assessment of peripheral fatigability. Anterior tibial muscle isometric voluntary contraction was executed for 20 s at 80% of maximal voluntary isometric contraction. During the exercise electromyographic signal series were recorded and root mean square (expression of central drive) as well as mean and median of electromyographic signal frequency spectrum (estimates of muscle fatigability) were computed. Each subject executed the trial two times. EMG parameters were normalized, then linear regression was applied and slopes were calculated. RESULTS: Seven patients were fatigued (median fatigue impact scale score: 38, range: 26-66) and 9 were not fatigued (median fatigue impact scale score: 7, range: 0-17). The maximal voluntary isometric contraction was similar in patients (82, 54-115 N) and controls (87, 74-101 N), and in patients with high (81, 54-115 N) and low fatigue impact scale scores (86, 65-106 N). Root mean square as well as mean and median of frequency spectrum slopes were compared with the Mann-Whitney U test, and no significant difference was found between fatigued and non-fatigued patients and controls. CONCLUSION: No instrumental evidence of peripheral fatigability can be found in women with primary biliary cirrhosis but no comorbidity, suggesting that fatigue in such patients may be of central origin. PMID:16937530
Understanding colloidal charge renormilization from surface chemistry : experiment and theory
Gisler, Thomas; Schulz, S. F.; Borkovec, Michal; Sticher, Hans; Schurtenberger, Peter; D'Aguanno, Bruno; Klein, Rudolf
1994-01-01
In this paper we report on the charging behavior of latex particles in aqueous suspensions. We use static light scattering and acid-base titrations as complementary techniques to observe both effective and bare particle charges. Acid-base titrations at various ionic strengths provide the pH dependent charging curves. The surface chemical parameters (dissociation constant of the acidic carboxylic groups, total density of ionizable sites and Stem capacitance) are determined from tits of a Stem ...
Theory of redeposition of sputtered flux on to surface asperities
International Nuclear Information System (INIS)
Belson, J.; Wilson, I.H.
1981-01-01
This paper models the topographical evolution of features on amorphous surfaces under ion bombardment. Specifically, evolution due to accretion of material sputtered from areas adjacent to a feature has been investigated in terms of the flux density redeposited on to an arbitrary profile y = f(xi) from a linear emitter. Analytical solutions have been found for the early ( first burst ) evolution of linear and sinusoidal surface features in cases where the emitter radiates isotropically or anisotropically (cosine law) from each point of its length. The predictions of models based on these two types of emitter are compared. Both types produce enhanced deposition near the foot of a linear slope but the effect is much greater for isotropic emission. Above the foot of a linear slope there is a point beyond which the redeposition due to an anisotropic emitter is greater than that due to an isotropic emitter of identical luminance. For a 90 0 slope (step or groove of rectangular section) the point is about 0.4 times the emitter length (i.e. 0.4 x groove width) above the base. Sinusoidal asperities which are present in a high surface density are expected to receive significant redeposited flux only near their bases. By contrast, widely separated asperities would receive flux over almost all or their profiles. In this latter situation the magnitude of the redeposited flux density is found to be relatively insensitive to position on a profile. (orig.)
Quantum theory of scattering of atoms and diatomic molecules by solid surfaces
International Nuclear Information System (INIS)
Liu, W.S.
1973-01-01
The unitary treatment, based on standard t-matrix theory, of the quantum theory of scattering of atoms by solid surfaces, is extended to the scattering of particles having internal degrees of freedom by perfect harmonic crystalline surfaces. The diagonal matrix element of the interaction potential which enters into the quantum scattering theory is obtained to represent the potential for the specular beam. From the two-potential formula, the scattering intensities for the diffracted beams and the inelastic beams with or without internal transitions of the particles are obtained by solving the equation for the t-matrix elements. (author)
Kou, Jisheng; Sun, Shuyu
2014-01-01
The gradient theory for the surface tension of simple fluids and mixtures is rigorously analyzed based on mathematical theory. The finite element approximation of surface tension is developed and analyzed, and moreover, an adaptive finite element method based on a physical-based estimator is proposed and it can be coupled efficiently with Newton's method as well. The numerical tests are carried out both to verify the proposed theory and to demonstrate the efficiency of the proposed method. © 2013 Elsevier B.V. All rights reserved.
Kou, Jisheng
2014-01-01
The gradient theory for the surface tension of simple fluids and mixtures is rigorously analyzed based on mathematical theory. The finite element approximation of surface tension is developed and analyzed, and moreover, an adaptive finite element method based on a physical-based estimator is proposed and it can be coupled efficiently with Newton\\'s method as well. The numerical tests are carried out both to verify the proposed theory and to demonstrate the efficiency of the proposed method. © 2013 Elsevier B.V. All rights reserved.
Directory of Open Access Journals (Sweden)
Sofía Ruiz de Gauna
2016-01-01
Full Text Available Background. Cardiopulmonary resuscitation (CPR feedback devices are being increasingly used. However, current accelerometer-based devices overestimate chest displacement when CPR is performed on soft surfaces, which may lead to insufficient compression depth. Aim. To assess the performance of a new algorithm for measuring compression depth and rate based on two accelerometers in a simulated resuscitation scenario. Materials and Methods. Compressions were provided to a manikin on two mattresses, foam and sprung, with and without a backboard. One accelerometer was placed on the chest and the second at the manikin’s back. Chest displacement and mattress displacement were calculated from the spectral analysis of the corresponding acceleration every 2 seconds and subtracted to compute the actual sternal-spinal displacement. Compression rate was obtained from the chest acceleration. Results. Median unsigned error in depth was 2.1 mm (4.4%. Error was 2.4 mm in the foam and 1.7 mm in the sprung mattress (p<0.001. Error was 3.1/2.0 mm and 1.8/1.6 mm with/without backboard for foam and sprung, respectively (p<0.001. Median error in rate was 0.9 cpm (1.0%, with no significant differences between test conditions. Conclusion. The system provided accurate feedback on chest compression depth and rate on soft surfaces. Our solution compensated mattress displacement, avoiding overestimation of compression depth when CPR is performed on soft surfaces.
Govindasamy, P.; Gunasekaran, S.; Ramkumaar, G. R.
2014-09-01
The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator’s strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated.
Semiclassical multi-phonon theory for atom-surface scattering: Application to the Cu(111) system.
Daon, Shauli; Pollak, Eli
2015-05-07
The semiclassical perturbation theory of Hubbard and Miller [J. Chem. Phys. 80, 5827 (1984)] is further developed to include the full multi-phonon transitions in atom-surface scattering. A practically applicable expression is developed for the angular scattering distribution by utilising a discretized bath of oscillators, instead of the continuum limit. At sufficiently low surface temperature good agreement is found between the present multi-phonon theory and the previous one-, and two-phonon theory derived in the continuum limit in our previous study [Daon, Pollak, and Miret-Artés, J. Chem. Phys. 137, 201103 (2012)]. The theory is applied to the measured angular distributions of Ne, Ar, and Kr scattered from a Cu(111) surface. We find that the present multi-phonon theory substantially improves the agreement between experiment and theory, especially at the higher surface temperatures. This provides evidence for the importance of multi-phonon transitions in determining the angular distribution as the surface temperature is increased.
Landau-de Gennes theory of surface-enhanced ordering in smectic films.
Shalaginov, A N; Sullivan, D E
2001-03-01
A Landau theory for surface-enhanced ordering in smectic-A free-standing films is described, based on a generalization of de Gennes' model for a "presmectic" fluid confined between two walls. According to the theory, smectic ordering in free-standing films heated above the bulk smectic melting temperature is due to an intrinsic surface contribution rather than an external field. The theory yields a persistent finite-size effect, in that the film melting temperatures do not tend to the bulk transition temperature in the limit of infinite film thickness. It also predicts that a continuous transition from (N+1)- to N-layer films is impossible without an external field. The theory closely fits existing experimental data on layer-thinning transitions in compounds which exhibit a bulk smectic-A to nematic phase transition. Possible origins of the intrinsic surface contribution are discussed.
Extended KN algebras and extended conformal field theories over higher genus Riemann surfaces
International Nuclear Information System (INIS)
Ceresole, A.; Huang Chaoshang
1990-01-01
A global operator formalism for extended conformal field theories over higher genus Riemann surfaces is introduced and extended KN algebra are obtained by means of the KN bases. The BBSS construction of the spin-3 operator is carried out for Kac-Moody algebra A 2 over a Riemann surface of arbitrary genus. (orig.)
Molecular-dynamics theory of the temperature-dependent surface phonons of W(001)
International Nuclear Information System (INIS)
Wang, C.Z.; Fasolino, A.; Tosatti, E.
1987-04-01
We study the temperature-dependent zone-boundary surface phonons across the c(2x2)→1x1 reconstruction phase transition of the clean W(001) surface. Velocity-velocity correlations and hence the phonon spectral densities are calculated by molecular dynamics for the surface atoms of a finite thickness (001) slab, with interatomic potentials established in a previous study of the surface statics. Our calculated k = (1/2,1/2)(2π/a) surface phonon are dominated by three main low-frequency modes. Of these, the longitudinal and the shear horizontal are reconstruction-related and display critical broadening and softening at the phase transition, while the third, the shear vertical, is basically unaffected. The reconstruction phase mode, shear horizontal, appears to be responsible for the phase fluctuations which destroy long-range order at the transition. (author). 30 refs, 12 figs
Thickened boundary layer theory for air film drag reduction on a van body surface
Xie, Xiaopeng; Cao, Lifeng; Huang, Heng
2018-05-01
To elucidate drag reduction mechanism on a van body surface under air film condition, a thickened boundary layer theory was proposed and a frictional resistance calculation model of the van body surface was established. The frictional resistance on the van body surface was calculated with different parameters of air film thickness. In addition, the frictional resistance of the van body surface under the air film condition was analyzed by computational fluid dynamics (CFD) simulation and different air film states that influenced the friction resistance on the van body surface were discussed. As supported by the CFD simulation results, the thickened boundary layer theory may provide reference for practical application of air film drag reduction on a van body surface.
Nanoparticle array based optical frequency selective surfaces: theory and design.
Saeidi, Chiya; van der Weide, Daniel
2013-07-01
We demonstrate a synthesis procedure for designing a bandstop optical frequency selective surface (FSS) composed of nanoparticle (NP) elements. The proposed FSS uses two-dimensional (2-D) periodic arrays of NPs with subwavelength unit-cell dimensions. We derive equivalent circuit for a nanoparticle array (NPA) using the closed-form solution for a 2-D NPA excited by a plane wave in the limit of the dipole approximation, which includes contribution from both individual and collective plasmon modes. Using the extracted equivalent circuit, we demonstrate synthesis of an optical FSS using cascaded NPA layers as coupled resonators, which we validate with both circuit model and full-wave simulation for a third-order Butterworth bandstop prototype.
Density functional theory of simple polymers in a slit pore. III. Surface tension
International Nuclear Information System (INIS)
Hooper, Justin B.; McCoy, John D.; Curro, John G.; Swol, Frank van
2000-01-01
In a previous study of tangent hard-site chains near a surface, the inhomogeneous density profiles were found through density functional theory. In the current study, the surface tensions of these systems are found from the results of the previous study through a thermodynamic integration. The calculated surface tensions are then compared to those found directly through computer simulation. Both the surface tension and surface excess for polymeric systems are shown to differ qualitatively from those of atomic systems, although certain similarities are seen at high densities. (c) 2000 American Institute of Physics
Mathematical modelling of contact of ruled surfaces: theory and practical application
Panchuk, K. L.; Niteyskiy, A. S.
2016-04-01
In the theory of ruled surfaces there are well known researches of contact of ruled surfaces along their common generator line (Klein image is often used [1]). In this paper we propose a study of contact of non developable ruled surfaces via the dual vector calculus. The advantages of this method have been demonstrated by E. Study, W. Blaschke and D. N. Zeiliger in differential geometry studies of ruled surfaces in space R3 over the algebra of dual numbers. A practical use of contact is demonstrated by the example modeling of the working surface of the progressive tool for tillage.
Energy Technology Data Exchange (ETDEWEB)
Lorenz, B; Persson, B N J [IFF, FZ-Juelich, D-52425 Juelich (Germany)
2009-01-07
We study the average separation between an elastic solid and a hard solid, with a nominally flat but randomly rough surface, as a function of the squeezing pressure. We present experimental results for a silicon rubber (PDMS) block with a flat surface squeezed against an asphalt road surface. The theory shows that an effective repulsive pressure acts between the surfaces of the form p{approx}exp(-u/u{sub 0}), where u is the average separation between the surfaces and u{sub 0} a constant of the order of the root-mean-square roughness, in good agreement with the experimental results.
Phase shift errors in the theory and practice of surface intensity measurements
Mcgary, M. C.; Crocker, M. J.
1982-01-01
The surface acoustical intensity method (sometimes known as the microphone-accelerometer cross-spectral method) is a relatively new noise source/path identification tool. Several researchers have had difficulties implementing this method because of instrumentation phase mis-match. A simple technique for measuring and correcting instrumentation phase mis-match has been developed. This new technique has been tested recently on a noise source identification problem of practical interest. The results of the experiments indicate that the surface acoustic intensity method produces reliable data and can be applied to a variety of noise source/path problems.
Non-supersymmetric matrix strings from generalized Yang-Mills theory on arbitrary Riemann surfaces
International Nuclear Information System (INIS)
Billo, M.; D'Adda, A.; Provero, P.
2000-01-01
We quantize pure 2d Yang-Mills theory on an arbitrary Riemann surface in the gauge where the field strength is diagonal. Twisted sectors originate, as in Matrix string theory, from permutations of the eigenvalues around homotopically non-trivial loops. These sectors, that must be discarded in the usual quantization due to divergences occurring when two eigenvalues coincide, can be consistently kept if one modifies the action by introducing a coupling of the field strength to the space-time curvature. This leads to a generalized Yang-Mills theory whose action reduces to the usual one in the limit of zero curvature. After integrating over the non-diagonal components of the gauge fields, the theory becomes a free string theory (sum over unbranched coverings) with a U(1) gauge theory on the world-sheet. This is shown to be equivalent to a lattice theory with a gauge group which is the semi-direct product of S N and U(1) N . By using well known results on the statistics of coverings, the partition function on arbitrary Riemann surfaces and the kernel functions on surfaces with boundaries are calculated. Extensions to include branch points and non-abelian groups on the world-sheet are briefly commented upon
International Nuclear Information System (INIS)
Abdul Rahim Samsuddin; Abdul Ghani Rafek; Umar Hamzah; Suharsono; Khairul Anuar Mohd Nayan
2008-01-01
Spectral analysis of surface waves (SASW) is a seismic method that uses the dispersive characteristics of Rayleigh waves propagating through layered material to evaluate S-wave velocity profile. The SASW is an in situ non intrusive method for geotechnical site characterization which is cost effective as compared to the conventional drilling method. In this study, a total of 20 stations from 13 sites were selected. A software (WINSASW 2.0) was used for the inversion process to produce S-wave velocity versus depth profiles. These profiles were then separately analyzed in relation to several engineering rock mass geological parameters such as stiffness, rock quality designation (RQD), anisotropy and the excavability properties. The analysis of the SASW data was based on the assumption that the rock mass is an isotropic homogeneous material with various intensity of discontinuity which influenced the velocity of surface wave propagation within the rock mass. Measurement of dynamic soil properties was carried out employing the shear wave velocities and the N values of the Standard Penetration Test (N SPT ) from borehole data. A new linear equation V s = 4.44 N SPT + 213.84 which relates S-wave and N SPT was deduced. An empirical equation is also proposed to calculate Rock Quality Designation (RQD) values based on S-wave velocity derived from SASW and that of ultrasonic tests. The result of this equation was found to be less than 10% in comparison to the RQD obtained from actual borehole data. An isotropic analysis of the rock mass was carried out using S-wave velocities derived from SASW measurements in four directions. The plots of S-wave - ultrasonic velocity ratio versus ultrasonic velocity were used to evaluate the excavability properties of rock mass. Five classes of rock mass excavability curves were finally proposed in relation to easy digging, easy ripping, hard ripping, hydraulic breaking and blasting. (author)
A near-UV-converted LiMgBO3:Dy3+ nanophosphor: Surface and spectral investigations
International Nuclear Information System (INIS)
Bedyal, A.K.; Kumar, Vinay; Prakash, Ram; Ntwaeaborwa, O.M.; Swart, H.C.
2015-01-01
Graphical abstract: - Highlights: • Combustion method was employed to synthesize LiMgBO 3 :Dy 3+ nanophosphors. • The phosphor can be efficiently excited by near-UV chips. • XPS was done to investigate the chemical constitution and chemical bonding state of elements in the LiMgBO 3 : Dy 3+ nanophosphor. • The calculated CIE coordinates (0.45, 0.46) were found to be in the white spectrum region. - Abstract: A near-ultra violet (UV) converted LiMgBO 3 :Dy 3+ nanophosphors have been synthesized by the combustion method. The structural, spectral and optical properties were examined by powder X-ray diffraction, fluorescent spectrophotometry and UV–vis spectroscopy. The excitation spectra of the phosphors contain sharp peaks at 294, 323, 348 and 385 nm due to the 4f–4f transition of the Dy 3+ ion. The phosphor is efficiently excited by near-UV chips. Upon near-UV excitation the phosphor emits intense blue and yellow with a weak red band centered at 484, 573 and 669 nm respectively, ascribed to the transition of Dy 3+ ion from 4 F 9/2 → 6 H 15/2 , 6 H 13/2 , 6 H 11/2 . The diffuse reflectance spectra of the phosphors were consistent with the excitation spectra and were used to calculate the band gap of the material, approximated to be 5.4 eV. The calculated CIE coordinates (0.45, 0.46) under 348 nm excitation were found to be in the white spectrum region. For surface investigation, X-ray photoelectron spectroscopy was used which confirms the presence of all the elements on the surface of the material
Energy Technology Data Exchange (ETDEWEB)
Hogan, Conor [Consiglio Nazionale delle Ricerche, Istituto di Struttura della Materia, via Fosso del Cavaliere 100, 00133 Rome (Italy); Department of Physics and European Theoretical Spectroscopy Facility (ETSF), University of Rome ' ' Tor Vergata' ' , Via della Ricerca Scientifica 1, 00133 Rome (Italy); McAlinden, Niall; McGilp, John F. [School of Physics, Trinity College Dublin, Dublin 2 (Ireland)
2012-06-15
We present a joint experimental-theoretical study of the reflectance anisotropy of clean and gold-covered Si(557), a vicinal surface of Si(111) upon which gold forms quasi-one-dimensional (1D) chains parallel to the steps. By means of first-principles calculations, we analyse the close relationship between the various surface structural motifs and the optical properties. Good agreement is found between experimental and computed spectra of single-step models of both clean and Au-adsorbed surfaces. Spectral fingerprints of monoatomic gold chains and silicon step edges are identified. The role of spin-orbit coupling (SOC) on the surface optical properties is examined, and found to have little effect. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Modeling of surface stress effects on bending behavior of nanowires: Incremental deformation theory
International Nuclear Information System (INIS)
Song, F.; Huang, G.L.
2009-01-01
The surface stress effects on bending behavior of nanowires have recently attracted a lot of attention. In this letter, the incremental deformation theory is first applied to study the surface stress effects upon the bending behavior of the nanowires. Different from other linear continuum approaches, the local geometrical nonlinearity of the Lagrangian strain is considered, therefore, the contribution of the surface stresses is naturally derived by applying the Hamilton's principle, and influence of the surface stresses along all surfaces of the nanowires is captured. It is first shown that the surface stresses along all surfaces have contribution not only on the effective Young's modulus of the nanowires but also on the loading term in the governing equation. The predictions of the effective Young's modulus and the resonance shift of the nanowires from the current method are compared with those from the experimental measurement and other existing approaches. The difference with other models is discussed. Finally, based on the current theory, the resonant shift predictions by using both the modified Euler-Bernoulli beam and the modified Timoshenko beam theories of the nanowires are investigated and compared. It is noticed that the higher vibration modes are less sensitive to the surface stresses than the lower vibration modes.
Energy Technology Data Exchange (ETDEWEB)
Zhou, Yun, E-mail: zhou.yun.x@gmail.com; Pollak, Eli, E-mail: eli.pollak@weizmann.ac.il [Chemical Physics Department, Weizmann Institute of Science, 76100 Rehovot (Israel); Miret-Artés, Salvador, E-mail: s.miret@iff.csic.es [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 123, 28006 Madrid (Spain)
2014-01-14
A second order classical perturbation theory is developed and applied to elastic atom corrugated surface scattering. The resulting theory accounts for experimentally observed asymmetry in the final angular distributions. These include qualitative features, such as reduction of the asymmetry in the intensity of the rainbow peaks with increased incidence energy as well as the asymmetry in the location of the rainbow peaks with respect to the specular scattering angle. The theory is especially applicable to “soft” corrugated potentials. Expressions for the angular distribution are derived for the exponential repulsive and Morse potential models. The theory is implemented numerically to a simplified model of the scattering of an Ar atom from a LiF(100) surface.
Zhou, Yun; Pollak, Eli; Miret-Artés, Salvador
2014-01-14
A second order classical perturbation theory is developed and applied to elastic atom corrugated surface scattering. The resulting theory accounts for experimentally observed asymmetry in the final angular distributions. These include qualitative features, such as reduction of the asymmetry in the intensity of the rainbow peaks with increased incidence energy as well as the asymmetry in the location of the rainbow peaks with respect to the specular scattering angle. The theory is especially applicable to "soft" corrugated potentials. Expressions for the angular distribution are derived for the exponential repulsive and Morse potential models. The theory is implemented numerically to a simplified model of the scattering of an Ar atom from a LiF(100) surface.
Wald, L.; Blanc, Ph.
2010-09-01
Satellite-derived assessments of surface downwelling solar irradiance are more and more used by engineering companies in solar energy. Performances are judged satisfactory for the time being. Nevertheless, requests for more accuracy are increasing, in particular in the spectral definition and in the decomposition of the global radiation into direct and diffuse radiations. One approach to reach this goal is to improve both the modelling of the radiative transfer and the quality of the inputs describing the optical state. Within their joint project Heliosat-4, DLR and MINES ParisTech have adopted this approach to create advanced databases of solar irradiance succeeding to the current ones HelioClim and SolEMi. Regarding the model, we have opted for libRadtran, a well-known model of proven quality. As many similar models, running libRadtran is very time-consuming when it comes to process millions or more pixels or grid cells. This is incompatible with real-time operational process. One may adopt the abacus approach, or look-up tables, to overcome the problem. The model is run for a limited number of cases, covering the whole range of values taken by the various inputs of the model. Abaci are such constructed. For each real case, the irradiance value is computed by interpolating within the abaci. In this way, real-time can be envisioned. Nevertheless, the computation of the abaci themselves requires large computing capabilities. In addition, searching the abaci to find the values to interpolate can be time-consuming as the abaci are very large: several millions of values in total. Moreover, it raises the extrapolation problem of parameter out-of-range during the utilisation of the abaci. Parameterisation, when possible, is a means to reduce the amount of computations to be made and subsequently, the computation effort to create the abaci, the size of the abaci, the extrapolation and the searching time. It describes in analytical manner and with a few parameters the
M2-brane surface operators and gauge theory dualities in Toda
International Nuclear Information System (INIS)
Gomis, Jaume; Floch, Bruno Le
2016-01-01
We give a microscopic two dimensional N=(2,2) gauge theory description of arbitrary M2-branes ending on N _f M5-branes wrapping a punctured Riemann surface. These realize surface operators in four dimensional N=2 field theories. We show that the expectation value of these surface operators on the sphere is captured by a Toda CFT correlation function in the presence of an additional degenerate vertex operator labelled by a representation R of SU(N _f), which also labels M2-branes ending on M5-branes. We prove that symmetries of Toda CFT correlators provide a geometric realization of dualities between two dimensional gauge theories, including N=(2,2) analogues of Seiberg and Kutasov-Schwimmer dualities. As a bonus, we find new explicit conformal blocks, braiding matrices, and fusion rules in Toda CFT.
2D problems of surface growth theory with applications to additive manufacturing
Manzhirov, A. V.; Mikhin, M. N.
2018-04-01
We study 2D problems of surface growth theory of deformable solids and their applications to the analysis of the stress-strain state of AM fabricated products and structures. Statements of the problems are given, and a solution method based on the approaches of the theory of functions of a complex variable is suggested. Computations are carried out for model problems. Qualitative and quantitative results are discussed.
Parisi, Laura
2016-02-10
The surface wave full ray theory (FRT) is an efficient tool to calculate synthetic waveforms of surface waves. It combines the concept of local modes with exact ray tracing as a function of frequency, providing a more complete description of surface wave propagation than the widely used great circle approximation (GCA). The purpose of this study is to evaluate the ability of the FRT approach to model teleseismic long-period surface waveforms (T ∼ 45–150 s) in the context of current 3-D Earth models to empirically assess its validity domain and its scope for future studies in seismic tomography. To achieve this goal, we compute vertical and horizontal component fundamental mode synthetic Rayleigh waveforms using the FRT, which are compared with calculations using the highly accurate spectral element method. We use 13 global earth models including 3-D crustal and mantle structure, which are derived by successively varying the strength and lengthscale of heterogeneity in current tomographic models. For completeness, GCA waveforms are also compared with the spectral element method. We find that the FRT accurately predicts the phase and amplitude of long-period Rayleigh waves (T ∼ 45–150 s) for almost all the models considered, with errors in the modelling of the phase (amplitude) of Rayleigh waves being smaller than 5 per cent (10 per cent) in most cases. The largest errors in phase and amplitude are observed for T ∼ 45 s and for the three roughest earth models considered that exhibit shear wave anomalies of up to ∼20 per cent, which is much larger than in current global tomographic models. In addition, we find that overall the GCA does not predict Rayleigh wave amplitudes well, except for the longest wave periods (T ∼ 150 s) and the smoothest models considered. Although the GCA accurately predicts Rayleigh wave phase for current earth models such as S20RTS and S40RTS, FRT\\'s phase errors are smaller, notably for the shortest wave periods considered (T
On Longitudinal Spectral Coherence
DEFF Research Database (Denmark)
Kristensen, Leif
1979-01-01
It is demonstrated that the longitudinal spectral coherence differs significantly from the transversal spectral coherence in its dependence on displacement and frequency. An expression for the longitudinal coherence is derived and it is shown how the scale of turbulence, the displacement between ...... observation sites and the turbulence intensity influence the results. The limitations of the theory are discussed....
Theory of the surface dipole layer and of surface tension in liquids of charged particles
International Nuclear Information System (INIS)
Senatore, G.; Tosi, M.P.
1980-01-01
The problem of the surface density profiles and of the surface tension of a two-component liquid of charged particles in equilibrium with its vapour is examined. The exact equilibrium conditions for the profiles are given in terms of the inverse response functions of the inhomogeneous fluid, and alternative exact expressions for the surface tension are derived. The use of a density gradient expansion reduces the problem to knowledge of properties of a homogeneous charged fluid on a uniform neutralizing background, in which the total particle density and the charge density are independent variables. Additional simplifications are discussed for special cases for which a perturbative treatment of the surface charge density profile can be developed, and in particular for nearly symmetric ionic liquids and for simple liquid metals. (author)
Theory of aberration fields for general optical systems with freeform surfaces.
Fuerschbach, Kyle; Rolland, Jannick P; Thompson, Kevin P
2014-11-03
This paper utilizes the framework of nodal aberration theory to describe the aberration field behavior that emerges in optical systems with freeform optical surfaces, particularly φ-polynomial surfaces, including Zernike polynomial surfaces, that lie anywhere in the optical system. If the freeform surface is located at the stop or pupil, the net aberration contribution of the freeform surface is field constant. As the freeform optical surface is displaced longitudinally away from the stop or pupil of the optical system, the net aberration contribution becomes field dependent. It is demonstrated that there are no new aberration types when describing the aberration fields that arise with the introduction of freeform optical surfaces. Significantly it is shown that the aberration fields that emerge with the inclusion of freeform surfaces in an optical system are exactly those that have been described by nodal aberration theory for tilted and decentered optical systems. The key contribution here lies in establishing the field dependence and nodal behavior of each freeform term that is essential knowledge for effective application to optical system design. With this development, the nodes that are distributed throughout the field of view for each aberration type can be anticipated and targeted during optimization for the correction or control of the aberrations in an optical system with freeform surfaces. This work does not place any symmetry constraints on the optical system, which could be packaged in a fully three dimensional geometry, without fold mirrors.
Vershik, A.
2017-01-01
The paper presents a general duality theory for vector measure spaces taking its origin in the author's papers written in the 1960s. The main result establishes a direct correspondence between the geometry of a measure in a vector space and the properties of the space of measurable linear functionals on this space regarded as closed subspaces of an abstract space of measurable functions. An example of useful new features of this theory is the notion of a free measure and its applications.
International Nuclear Information System (INIS)
Macia, R.; Correig, A.M.
1987-01-01
Seismic wave propagation is described by a second order differential equation for medium displacement. By Fourier transforming with respect to time and space, wave equation transforms into a system of first order linear differential equations for the Fourier transform of displacement and stress. This system of differential equations is solved by means of Matrix Propagator and applied to the propagation of body waves in stratified media. The matrix propagators corresponding to P-SV and SH waves in homogeneous medium are found as an intermediate step to obtain the spectral response of body waves propagating through a stratified medium with homogeneous layers. (author) 14 refs
A review of the findings and theories on surface size effects on visual attention.
Peschel, Anne O; Orquin, Jacob L
2013-12-09
That surface size has an impact on attention has been well-known in advertising research for almost a century; however, theoretical accounts of this effect have been sparse. To address this issue, we review studies on surface size effects on eye movements in this paper. While most studies find that large objects are more likely to be fixated, receive more fixations, and are fixated faster than small objects, a comprehensive explanation of this effect is still lacking. To bridge the theoretical gap, we relate the findings from this review to three theories of surface size effects suggested in the literature: a linear model based on the assumption of random fixations (Lohse, 1997), a theory of surface size as visual saliency (Pieters etal., 2007), and a theory based on competition for attention (CA; Janiszewski, 1998). We furthermore suggest a fourth model - demand for attention - which we derive from the theory of CA by revising the underlying model assumptions. In order to test the models against each other, we reanalyze data from an eye tracking study investigating surface size and saliency effects on attention. The reanalysis revealed little support for the first three theories while the demand for attention model showed a much better alignment with the data. We conclude that surface size effects may best be explained as an increase in object signal strength which depends on object size, number of objects in the visual scene, and object distance to the center of the scene. Our findings suggest that advertisers should take into account how objects in the visual scene interact in order to optimize attention to, for instance, brands and logos.
Energy Technology Data Exchange (ETDEWEB)
Somorjai, Gabor A.; Li, Yimin
2009-11-21
Experimental discoveries followed by theoretical interpretations that pave the way of further advances by experimentalists is a developing pattern in modern surface chemistry and catalysis. The revolution of modern surface science started with the development of surface-sensitive techniques such as LEED, XPS, AES, ISS and SIMS, in which the close collaboration between experimentalists and theorists led to the quantitative determination of surface structure and composition. The experimental discovery of the chemical activity of surface defects and the trends in the reactivity of transitional metals followed by the explanations from the theoretical studies led to the molecular level understanding of active sites in catalysis. The molecular level knowledge, in turn, provided a guide for experiments to search for new generation of catalysts. These and many other examples of successes in experiment-and-theory-combined studies demonstrate the importance of the collaboration between experimentalists and theorists in the development of modern surface science.
Surface effects on mean inner potentials studied using density functional theory
Energy Technology Data Exchange (ETDEWEB)
Pennington, Robert S., E-mail: robert.pennington@uni-ulm.de [Institute for Experimental Physics, Ulm University, Albert-Einstein-Allee 11, 89081 Ulm (Germany); Boothroyd, Chris B.; Dunin-Borkowski, Rafal E. [Ernst Ruska-Centre and Peter Grüneberg Institute, Forschungzentrum Jülich, 52425 Jülich (Germany)
2015-12-15
Quantitative materials characterization using electron holography frequently requires knowledge of the mean inner potential, but reported experimental mean inner potential measurements can vary widely. Using density functional theory, we have simulated the mean inner potential for materials with a range of different surface conditions and geometries. We use both “thin-film” and “nanowire” specimen geometries. We consider clean bulk-terminated surfaces with different facets and surface reconstructions using atom positions from both structural optimization and experimental data and we also consider surfaces both with and without adsorbates. We find that the mean inner potential is surface-dependent, with the strongest dependency on surface adsorbates. We discuss the outlook and perspective for future mean inner potential measurements. - Highlights: • Density functional theory (DFT) is used to simulate mean inner potentials (MIP). • Applications for MIP electron holography measurements are considered. • MIPs are found to be surface-dependent, for thin-film and nanowire geometries. • The DFT simulation precision is extensively tested for multiple materials. • Surface adsorbates can create a strong positive or negative effect.
International Nuclear Information System (INIS)
Scripsick, R.C.; Rothenberg, S.J.
1986-01-01
Specific surface area (Sp) measurements were made on two uranium oxide aerosol materials before and after in vitro dissolution studies were performed on the materials. The results of these Sp measurements were evaluated relative to predictions made from extending Mercer dissolution theory to describe the Sp behavior of a dissolving population of particles
Conformal field theory on surfaces with boundaries and nondiagonal modular invariants
International Nuclear Information System (INIS)
Bern, Z.; Dunbar, D.C.
1990-01-01
This paper shows that the operator content of a conformal field theory defined on surfaces with boundaries and crosscaps is more restricted when the periodic sector is described by nondiagonal modular invariants than in the case of diagonal modular invariants. By tensoring, the restrictions can be alleviated, leading to a rich structure. Such constrictions are useful, for example, in lower- dimensional open superstring models
Surface density of spacetime degrees of freedom from equipartition law in theories of gravity
International Nuclear Information System (INIS)
Padmanabhan, T.
2010-01-01
I show that the principle of equipartition, applied to area elements of a surface ∂V which are in equilibrium at the local Davies-Unruh temperature, allows one to determine the surface number density of the microscopic spacetime degrees of freedom in any diffeomorphism invariant theory of gravity. The entropy associated with these degrees of freedom matches with the Wald entropy for the theory. This result also allows one to attribute an entropy density to the spacetime in a natural manner. The field equations of the theory can then be obtained by extremizing this entropy. Moreover, when the microscopic degrees of freedom are in local thermal equilibrium, the spacetime entropy of a bulk region resides on its boundary.
Energy Technology Data Exchange (ETDEWEB)
Ono, K [Mie Univ., Mie (Japan). Faculty of Biological and Resources
1991-12-01
In case a landslide occurs on a slope, grasping the area of influence (location and shape of the slip surface) is required to take a countermeasure against landslides. This paper describes a method developed by the author for predicting a slip surface by utilizing fuzzy theory. The method predicts a slip surface from observations on ground surface displacement vectors, and the validity of the method has been verified through slip experiments conducted on slopes with a centrifugal model experiment device. The developed method for predicting the location of a slip surface well matches the experiment results, indicating the validity of the method. It has been found that the difference between the predicted and observed locations of a slip surface mainly is due to the error of the prediction in the starting and ending locations of the slip surface. It is also pointed out that, in order to improve the prediction of the shape of a slip surface, the observation density must be increased at the location where the shape of the slip surface strongly varies, since the direction of the slip surface is determined by the direction of the ground surface displacement vectors. 4 refs., 7 figs.
Energy Technology Data Exchange (ETDEWEB)
Ando, S [Nagoya University, Nagoya (Japan); Ichikawa, M [Government Industrial Research Institute, Nagoya, Nagoya (Japan)
1991-05-04
Aerodynamic characteristics of a thin airfoil flying over and in proximity to a wavy-wall surface such as uneven ground or water surface were analyzed two-dimensionally by lifting surface theory in the simplest fundamental case only. The theoretical equation was simplified assuming that flow is inviscid and incompressible, all disturbances are sufficiently small, the wall surface is sinusoidal and rigid, and the wall moves in the same direction as free stream but with a constant velocity different from that of the stream. The equation was verified in the case where an airfoil with a constant angle-of-attack flies over a flat ground surface, and calculations were made with a set of important parameters such as mean airfoil height from the wall, wave length of the wall surface and the wall velocity. The whole effect of wavy wall proximity was divided into the first and second-order ground effects. The first one was just Kemp{prime}s upwash problem, and the second one was revealed through the present study which becomes significant for lower airfoil heights. 18 refs., 5 figs.
The theory of the interaction of atmospheric aerosol with underlying surface
International Nuclear Information System (INIS)
Buikov, M.V.
1993-01-01
The interaction of wind with underlying surfaces through resuspension makes a great contribution to the total amount of atmospheric aerosols. The dry deposition process results in cleaning of the atmosphere and contamination of near-surface air layers of soil and vegetation. This paper examines the theory leading to an exact solution of the problem of turbulent transportation of pollution taking into account resuspension and dry-deposition. This may be useful for the interpretation of observational data and for the improvement of calculation methods to describe aerosol exchange at surfaces in air. (author)
DEFF Research Database (Denmark)
Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas
2009-01-01
Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modele...... resonance and the lowering of the resonance energy due to an image charge effect. Finally we apply the TDDFT procedure to only consider the decay of molecular excitations and find that it agrees quite well with the width of the projected density of Kohn-Sham states....
Deduction of work function of carbon nanotube field emitter by use of curved-surface theory
International Nuclear Information System (INIS)
Edgcombe, C J; Jonge, N de
2007-01-01
The theory given earlier for field emission from a curved surface has been extended to use the parameter d characterizing the energy distribution. Measurement of the curvature of the Fowler-Nordheim plot together with d for the same emitter enables the work function of the surface to be deduced, together with emitter radius, notional surface field, effective solid angle of emission and supply factor. For this calculation an assumed form of potential distribution was used, but it is desirable to repeat the calculation with a potential obtained from atomic-scale simulation
Kalugina, Yulia N.; Roy, Pierre-Nicholas
2017-12-01
We present a five-dimensional potential energy surface (PES) for the HF@C60 system computed at the DF-LMP2/cc-pVTZ level of theory. We also calculated a five-dimensional dipole moment surface (DMS) based on DFT(PBE0)/cc-pVTZ calculations. The HF and C60 molecules are considered rigid with bond length rHF = 0.9255 Å (gas phase ground rovibrational state geometry). The C60 geometry is of Ih symmetry. The ab initio points were fitted to obtain a PES in terms of bipolar spherical harmonics. The minimum of the PES corresponds to a geometry where the center of mass of HF is located 0.11 Å away from the center of the cage with an interaction energy of -6.929 kcal/mol. The DMS was also represented in terms of bipolar spherical harmonics. The PES was used to calculate the rotation-translation bound states of HF@C60, and good agreement was found relative to the available experimental data [A. Krachmalnicoff et al., Nat. Chem. 8, 953 (2016)] except for the splitting of the first rotational excitation levels. We propose an empirical adjustment to the PES in order to account for the experimentally observed symmetry breaking. The form of that effective PES is additive. We also propose an effective Hamiltonian with an adjusted rotational constant in order to quantitatively reproduce the experimental results including the splitting of the first rotational state. We use our models to compute the molecular volume polarizability of HF confined by C60 and obtain good agreement with experiment.
Scattering Theory on Surface Majorana Fermions by an Impurity in ^{3}He-B.
Tsutsumi, Yasumasa
2017-04-07
We have formulated the scattering theory on Majorana fermions emerging in the surface bound state of the superfluid ^{3}He B phase (^{3}He-B) by an impurity. By applying the theory to the electron bubble, which is regarded as the impurity, trapped below a free surface of ^{3}He-B, the observed mobility of the electron bubble [J. Phys. Soc. Jpn. 82, 124607 (2013)JUPSAU0031-901510.7566/JPSJ.82.124607] is quantitatively reproduced. The mobility is suppressed in low temperatures from the expected value in the bulk ^{3}He-B by the contribution from the surface Majorana fermions. By contrast, the mobility does not depend on the trapped depth of the electron bubble in spite of the spatial variation of the wave function of the surface Majorana fermions. Our formulated theory demonstrates the depth-independent mobility by considering intermediate states in the scattering process. Therefore, we conclude that the experiment has succeeded in observing Majorana fermions in the surface bound state.
Energy Technology Data Exchange (ETDEWEB)
Sing, Charles E. [Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States); Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States); Zwanikken, Jos W.; Olvera de la Cruz, Monica [Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States)
2015-01-21
Polymer mixtures such as blends or block copolymers are of great interest in energy applications and functional materials, and often, one or more of these species contain charges. The traditional fashion in which such materials are studied uses Self-Consistent Field Theory (SCFT) methods that incorporate electrostatics using Poisson-Boltzmann (PB) theory. We adapt a new and rigorous approach that does not rely on the mean-field assumptions inherent in the PB theory and instead uses Liquid State (LS) integral equation theory to articulate charge correlations that are completely neglected in PB. We use this theory to calculate phase diagrams for both blends and block copolyelectrolytes using SCFT-LS and demonstrate how their phase behavior is highly dependent on chain length, charge fraction, charge size, and the strength of Coulombic interactions. Beyond providing phase behavior of blends and block copolyelectrolytes, we can use this theory to investigate the interfacial properties such as surface tension and block copolyelectrolyte lamellar spacing. Lamellar spacing provides a way to directly compare the SCFT-LS theory to the results of experiments. SCFT-LS will provide conceptual and mathematical clarification of the role of charge correlations in these systems and aid in the design of materials based on charge polymers.
International Nuclear Information System (INIS)
Sing, Charles E.; Zwanikken, Jos W.; Olvera de la Cruz, Monica
2015-01-01
Polymer mixtures such as blends or block copolymers are of great interest in energy applications and functional materials, and often, one or more of these species contain charges. The traditional fashion in which such materials are studied uses Self-Consistent Field Theory (SCFT) methods that incorporate electrostatics using Poisson-Boltzmann (PB) theory. We adapt a new and rigorous approach that does not rely on the mean-field assumptions inherent in the PB theory and instead uses Liquid State (LS) integral equation theory to articulate charge correlations that are completely neglected in PB. We use this theory to calculate phase diagrams for both blends and block copolyelectrolytes using SCFT-LS and demonstrate how their phase behavior is highly dependent on chain length, charge fraction, charge size, and the strength of Coulombic interactions. Beyond providing phase behavior of blends and block copolyelectrolytes, we can use this theory to investigate the interfacial properties such as surface tension and block copolyelectrolyte lamellar spacing. Lamellar spacing provides a way to directly compare the SCFT-LS theory to the results of experiments. SCFT-LS will provide conceptual and mathematical clarification of the role of charge correlations in these systems and aid in the design of materials based on charge polymers
Spectral sum for the color-Coulomb potential in SU(3) Coulomb gauge lattice Yang-Mills theory
International Nuclear Information System (INIS)
Nakagawa, Y.; Nakamura, A.; Saito, T.; Toki, H.
2010-01-01
We discuss the essential role of the low-lying eigenmodes of the Faddeev-Popov (FP) ghost operator on the confining color-Coulomb potential using SU(3) quenched lattice simulations in the Coulomb gauge. The color-Coulomb potential is expressed as a spectral sum of the FP ghost operator and has been explored by partially summing the FP eigenmodes. We take into account the Gribov copy effects that have a great impact on the FP eigenvalues and the color-Coulomb potential. We observe that the lowest eigenvalue vanishes in the thermodynamic limit much faster than that in the Landau gauge. The color-Coulomb potential at large distances is governed by the near-zero FP eigenmodes; in particular, the lowest one accounts for a substantial portion of the color-Coulomb string tension comparable to the Wilson string tension.
Three dimensional classical theory of rainbow scattering of atoms from surfaces
International Nuclear Information System (INIS)
Pollak, Eli; Miret-Artes, Salvador
2010-01-01
Graphical abstract: In this work, we extend to three dimensions our previous stochastic classical theory on surface rainbow scattering. The stochastic phonon bath is modeled in terms of linear coupling of the phonon modes to the motion of the scattered particle. We take into account the three polarizations of the phonons. Closed formulae are derived for the angular and energy loss distributions. They are readily implemented when assuming that the vertical interaction with the surface is described by a Morse potential. The hard wall limit of the theory is derived and applied to some model corrugated potentials. We find that rainbow structure of the scattered angular distribution reflects the underlying symmetries of the surface. We also distinguish between 'normal rainbows' and 'super rainbows'. The latter occur when the two eigenvalues of the Hessian of the corrugation function vanish simultaneously. - Abstract: In this work, we extend to three dimensions our previous stochastic classical theory on surface rainbow scattering. The stochastic phonon bath is modeled in terms of linear coupling of the phonon modes to the motion of the scattered particle. We take into account the three polarizations of the phonons. Closed formulae are derived for the angular and energy loss distributions. They are readily implemented when assuming that the vertical interaction with the surface is described by a Morse potential. The hard wall limit of the theory is derived and applied to some model corrugated potentials. We find that rainbow structure of the scattered angular distribution reflects the underlying symmetries of the surface. We also distinguish between 'normal rainbows' and 'super rainbows'. The latter occur when the two eigenvalues of the Hessian of the corrugation function vanish simultaneously.
Three dimensional classical theory of rainbow scattering of atoms from surfaces
Energy Technology Data Exchange (ETDEWEB)
Pollak, Eli, E-mail: eli.pollak@weizmann.ac.il [Chemical Physics Department, Weizmann Institute of Science, 76100 Rehovoth (Israel); Miret-Artes, Salvador [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 123, 28006 Madrid (Spain)
2010-10-05
Graphical abstract: In this work, we extend to three dimensions our previous stochastic classical theory on surface rainbow scattering. The stochastic phonon bath is modeled in terms of linear coupling of the phonon modes to the motion of the scattered particle. We take into account the three polarizations of the phonons. Closed formulae are derived for the angular and energy loss distributions. They are readily implemented when assuming that the vertical interaction with the surface is described by a Morse potential. The hard wall limit of the theory is derived and applied to some model corrugated potentials. We find that rainbow structure of the scattered angular distribution reflects the underlying symmetries of the surface. We also distinguish between 'normal rainbows' and 'super rainbows'. The latter occur when the two eigenvalues of the Hessian of the corrugation function vanish simultaneously. - Abstract: In this work, we extend to three dimensions our previous stochastic classical theory on surface rainbow scattering. The stochastic phonon bath is modeled in terms of linear coupling of the phonon modes to the motion of the scattered particle. We take into account the three polarizations of the phonons. Closed formulae are derived for the angular and energy loss distributions. They are readily implemented when assuming that the vertical interaction with the surface is described by a Morse potential. The hard wall limit of the theory is derived and applied to some model corrugated potentials. We find that rainbow structure of the scattered angular distribution reflects the underlying symmetries of the surface. We also distinguish between 'normal rainbows' and 'super rainbows'. The latter occur when the two eigenvalues of the Hessian of the corrugation function vanish simultaneously.
Yang, Xiuli; Fang, Qing; Ouyang, Hui
2018-06-01
Pyrochlore leaching using hydrofluoric, sulfuric, and hydrochloric acids has been studied via experimental methods for years, but the interactions between niobium atoms on the pyrochlore surface and different acids have not been investigated. In this work, first-principles calculations based on density functional theory were used to elucidate the leaching performance of these three acids from the viewpoint of geometrical and electronic structures. The calculation results indicate that sulfate, chloride, and fluoride anions influence the geometric structure of pyrochlore (100) to different extents, decreasing in the order: sulfate, fluoride, chloride. Orbitals of O1 and O2 atoms of sulfate hybridized with those of surface niobium atom. Fluorine orbitals hybridized with those of surface niobium atoms. However, no obvious overlap exists between any orbitals of chlorine and surface niobium, revealing that chlorine does not interact chemically with surface niobium atoms.
DEFF Research Database (Denmark)
Schmidt, Per Simmendefeldt; Thygesen, Kristian Sommer
2018-01-01
(RPA) is found to yield high accuracy for both adsorption and surface energies. In contrast, all the considered density functionals fail to describe both quantities accurately. This establishes the RPA as a universally accurate method for surface science. In the second part, we use the RPA to construct...... be significant. RPA is compared to the more advanced renormalized adiabatic LDA (rALDA) method for a subset of the reactions, and they are found to describe the adsorbate-metal bond as well as adsorbate-adsorbate interactions similarly. The RPA results are compared to a range of standard density functional...... theory methods typically employed for surface reactions representing the various rungs on Jacob's ladder. The deviations are found to be highly functional, surface, and reaction dependent. Our work establishes the RPA and rALDA methods as universally accurate full ab initio methods for surface science...
A density functional theory study of the TMG adsorption on the GaN surface
Energy Technology Data Exchange (ETDEWEB)
Ptasinska, Maria; Soltys, Jakub; Piechota, Jacek [Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawinskiego 5a, 02-106 Warszawa (Poland); Krukowski, Stanislaw [Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawinskiego 5a, 02-106 Warszawa (Poland); Institute of High Pressure Physics, Polish Academy of Sciences, ul. Sokolowska 29/37, 01-142 Warsaw (Poland)
2011-07-01
TMG (trimetylogallium) and NH{sub 3} (ammonia) are widely used reactants in the metal organic chemical vapor deposition (MOCVD) technique used in the growth of the GaN thin films. We have recently examined theoretically, with the help of the density functional theory (DFT), TMG adsorption on the GaN(0001) surface in order to study formation of bonds between Ga and N. Dangling bonds on the GaN(0001) surface were saturated with the hydrogen atoms. The slab polarization, which is due to the dangling bonds present on the GaN(0001) surface, and energy of the system in the vicinity of TMG was computed for different distances between the surface atoms and TMG. We also studied TMG diffusion on the GaN surface. As a result, the energy path for diffusion from Top N to Hollow was obtained.
Nery, Jean Paul; Allen, Philip B.; Antonius, Gabriel; Reining, Lucia; Miglio, Anna; Gonze, Xavier
2018-03-01
The electron-phonon interaction causes thermal and zero-point motion shifts of electron quasiparticle (QP) energies ɛk(T ) . Other consequences of interactions, visible in angle-resolved photoemission spectroscopy (ARPES) experiments, are broadening of QP peaks and appearance of sidebands, contained in the electron spectral function A (k ,ω ) =-ℑ m GR(k ,ω ) /π , where GR is the retarded Green's function. Electronic structure codes (e.g., using density-functional theory) are now available that compute the shifts and start to address broadening and sidebands. Here we consider MgO and LiF, and determine their nonadiabatic Migdal self-energy. The spectral function obtained from the Dyson equation makes errors in the weight and energy of the QP peak and the position and weight of the phonon-induced sidebands. Only one phonon satellite appears, with an unphysically large energy difference (larger than the highest phonon energy) with respect to the QP peak. By contrast, the spectral function from a cumulant treatment of the same self-energy is physically better, giving a quite accurate QP energy and several satellites approximately spaced by the LO phonon energy. In particular, the positions of the QP peak and first satellite agree closely with those found for the Fröhlich Hamiltonian by Mishchenko et al. [Phys. Rev. B 62, 6317 (2000), 10.1103/PhysRevB.62.6317] using diagrammatic Monte Carlo. We provide a detailed comparison between the first-principles MgO and LiF results and those of the Fröhlich Hamiltonian. Such an analysis applies widely to materials with infrared(IR)-active phonons.
Continuum theory of the mixed-state and surface Joule effects in type-II superconductors
International Nuclear Information System (INIS)
Hocquet, T.; Mathieu, P.; Simon, Y.
1992-01-01
A phenomenological theory of vortex motion, where the mixed state is regarded as a continuum, has been proposed by two of the authors in a short previous letter. Its outlines are recalled in this paper with further comments and arguments; in particular the basic equations and their implications are discussed at some length. This theory leads to a model of pinning, from which we argue that critical currents I c , in soft type-II samples of standard bulk homogeneity, should be governed essentially by surface defects. I c is interpreted as a physically well-defined part of the total transport current I, which is flowing over a small depth close to the surface. Thus, on the scale of an ordinary sample, this part of the transport current is superficial, the remaining part I-I c being uniformly distributed over the cross section. Coherently, an analysis of the dissipation in such samples predicts that the part VI c of the total Joule effect VI must arise as surface heat sources, while the Joule effect V(I-I c ), usually associated with the steady viscous flow of vortices, is uniformly distributed in the bulk. As a proof, we present a method, using second-sound acoustics, to detect and separate surface and volume heat sources. Experimental results give clear evidence of a surface Joule effect, and support the validity of our model of surface pinning in soft materials
Summing Feynman graphs by Monte Carlo: Planar φ3-theory and dynamically triangulated random surfaces
International Nuclear Information System (INIS)
Boulatov, D.V.
1988-01-01
New combinatorial identities are suggested relating the ratio of (n-1)th and nth orders of (planar) perturbation expansion for any quantity to some average over the ensemble of all planar graphs of the nth order. These identities are used for Monte Carlo calculation of critical exponents γ str (string susceptibility) in planar φ 3 -theory and in the dynamically triangulated random surface (DTRS) model near the convergence circle for various dimensions. In the solvable case D=1 the exact critical properties of the theory are reproduced numerically. (orig.)
Pitton, Giuseppe; Heltai, Luca
2018-01-01
Non Uniform Rational B-spline (NURBS) patches are a standard way to describe complex geometries in Computer Aided Design tools, and have gained a lot of popularity in recent years also for the approximation of partial differential equations, via the Isogeometric Analysis (IGA) paradigm. However, spectral accuracy in IGA is limited to relatively small NURBS patch degrees (roughly p
Hsiu, Hsin; Chen, Chao-Tsung; Hung, Shuo-Hui; Chen, Guan-Zhang; Huang, Yu-Ling
2018-04-13
There is an urgent need to improve the early diagnosis of breast cancer. The present study applied spectral and beat-to-beat analyses to laser-Doppler (LDF) data sequences measured on the skin surface on the back of the right hands, with the aim of comparing the different peripheral microcirculatory-blood-flow (MBF) perfusion condition between breast-cancer and control subjects. ECG and LDF signals were obtained simultaneously and noninvasively from 23 breast-cancer patients and 23 age-matched control subjects. Time-domain beat-to-beat indexes and their variability parameters were calculated. Spectral indexes were calculated using the Morlet wavelet transform. The beat-to-beat LDF pulse width and its variability were significantly smaller in cancer patients than in the controls. The energy contributions of endothelial-, neural-, and myogenic-related frequency bands were also significantly smaller in cancer patients. The present study has revealed significant differences in the beat-to-beat and spectral indexes of skin-surface-acquired LDF signals between control subjects and breast-cancer patients. This illustrates that LDF indexes may be useful for monitoring the changes in the MBF perfusion condition induced by breast cancer. Since the breast-cancer patients were at TNM stages 0- 2, the present findings may aid the development of indexes for detecting breast cancer.
Wang, Chunbai; Mitra, Ambar K.
2016-01-01
Any boundary surface evolving in viscous fluid is driven with surface capillary currents. By step function defined for the fluid-structure interface, surface currents are found near a flat wall in a logarithmic form. The general flat-plate boundary layer is demonstrated through the interface kinematics. The dynamics analysis elucidates the relationship of the surface currents with the adhering region as well as the no-slip boundary condition. The wall skin friction coefficient, displacement thickness, and the logarithmic velocity-defect law of the smooth flat-plate boundary-layer flow are derived with the advent of the forced evolving boundary method. This fundamental theory has wide applications in applied science and engineering.
Exploring the surface reactivity of 3d metal endofullerenes: a density-functional theory study.
Estrada-Salas, Rubén E; Valladares, Ariel A
2009-09-24
Changes in the preferential sites of electrophilic, nucleophilic, and radical attacks on the pristine C60 surface with endohedral doping using 3d transition metal atoms were studied via two useful reactivity indices, namely the Fukui functions and the molecular electrostatic potential. Both of these were calculated at the density functional BPW91 level of theory with the DNP basis set. Our results clearly show changes in the preferential reactivity sites on the fullerene surface when it is doped with Mn, Fe, Co, or Ni atoms, whereas there are no significant changes in the preferential reactivity sites on the C60 surface upon endohedral doping with Cu and Zn atoms. Electron affinities (EA), ionization potentials (IP), and HOMO-LUMO gaps (Eg) were also calculated to complete the study of the endofullerene's surface reactivity. These findings provide insight into endofullerene functionalization, an important issue in their application.
Rubber friction on road surfaces: Experiment and theory for low sliding speeds
Energy Technology Data Exchange (ETDEWEB)
Lorenz, B.; Persson, B. N. J. [PGI, FZ Jülich, 52425 Jülich (Germany); Oh, Y. R.; Nam, S. K.; Jeon, S. H. [Hankook Tire Co. LTD., 112 Gajeongbuk-ro, Yuseong-gu, Daejeon 305-725 (Korea, Republic of)
2015-05-21
We study rubber friction for tire tread compounds on asphalt road surfaces. The road surface topographies are measured using a stylus instrument and atomic force microscopy, and the surface roughness power spectra are calculated. The rubber viscoelastic modulus mastercurves are obtained from dynamic mechanical analysis measurements and the large-strain effective modulus is obtained from strain sweep data. The rubber friction is measured at different temperatures and sliding velocities, and is compared to the calculated data obtained using the Persson contact mechanics theory. We conclude that in addition to the viscoelastic deformations of the rubber surface by the road asperities, there is an important contribution to the rubber friction from shear processes in the area of contact. The analysis shows that the latter contribution may arise from rubber molecules (or patches of rubber) undergoing bonding-stretching-debonding cycles as discussed in a classic paper by Schallamach.
International Nuclear Information System (INIS)
Vardoulakis, I.; Kourkoulis, S.K.; Exadaktylos, G.
1998-01-01
A gradient bending theory is developed based on a strain energy function that includes the classical Bernoulli-Euler term, the shape correction term (microstructural length scale) introduced by Timoshenko, and a term associated with surface energy (micromaterial length scale) accounting for the bending moment gradient effect. It is shown that the last term is capable to interpret the size effect in three-point bending (3PB), namely the decrease of the failure load with decreasing beam length for the same aspect ratio. This theory is used to describe the mechanical behaviour of Dionysos-Pentelikon marble in 3PB. Series of tests with prismatic marble beams of the same aperture but with different lengths were conducted and it was concluded that the present theory predicts well the size effect. (orig.)
Riemann surfaces and algebraic curves a first course in Hurwitz theory
Cavalieri, Renzo
2016-01-01
Hurwitz theory, the study of analytic functions among Riemann surfaces, is a classical field and active research area in algebraic geometry. The subject's interplay between algebra, geometry, topology and analysis is a beautiful example of the interconnectedness of mathematics. This book introduces students to this increasingly important field, covering key topics such as manifolds, monodromy representations and the Hurwitz potential. Designed for undergraduate study, this classroom-tested text includes over 100 exercises to provide motivation for the reader. Also included are short essays by guest writers on how they use Hurwitz theory in their work, which ranges from string theory to non-Archimedean geometry. Whether used in a course or as a self-contained reference for graduate students, this book will provide an exciting glimpse at mathematics beyond the standard university classes.
A review of the findings and theories on surface size effects on visual attention
DEFF Research Database (Denmark)
Peschel, Anne Odile; Orquin, Jacob Lund
2013-01-01
in the literature: a linear model based on the assumption of random fixations (Lohse, 1997), a theory of surface size as visual saliency (Pieters et al., 2007), and a theory based on competition for attention (CA; Janiszewski, 1998). We furthermore suggest a fourth model – demand for attention – which we derive...... the demand for attention model showed a much better alignment with the data. We conclude that surface size effects may best be explained as an increase in object signal strength which depends on object size, number of objects in the visual scene, and object distance to the center of the scene. Our findings...... suggest that advertisers should take into account how objects in the visual scene interact in order to optimize attention to, for instance, brands and logos....
Khlyupin, Aleksey; Aslyamov, Timur
2017-06-01
Realistic fluid-solid interaction potentials are essential in description of confined fluids especially in the case of geometric heterogeneous surfaces. Correlated random field is considered as a model of random surface with high geometric roughness. We provide the general theory of effective coarse-grained fluid-solid potential by proper averaging of the free energy of fluid molecules which interact with the solid media. This procedure is largely based on the theory of random processes. We apply first passage time probability problem and assume the local Markov properties of random surfaces. General expression of effective fluid-solid potential is obtained. In the case of small surface irregularities analytical approximation for effective potential is proposed. Both amorphous materials with large surface roughness and crystalline solids with several types of fcc lattices are considered. It is shown that the wider the lattice spacing in terms of molecular diameter of the fluid, the more obtained potentials differ from classical ones. A comparison with published Monte-Carlo simulations was discussed. The work provides a promising approach to explore how the random geometric heterogeneity affects on thermodynamic properties of the fluids.
Recent progress in the theory of random surfaces and simplicial quantum gravity
International Nuclear Information System (INIS)
Ambjoern, J.
1995-01-01
Some of the recent developments in the theory of random surfaces and simplicial quantum gravity is reviewed. For 2d quantum gravity this includes the failure of Regge calculus, our improved understanding of the c>1 regime, some surprises for q-state Potts models with q>4, attempts to use renormalization group techniques, new critical behavior of random surface models with extrinsic curvature and improved algorithms. For simplicial quantum gravity in higher dimensions it includes a discussion of the exponential entropy bound needed for the models to be well defined, the question of ''computational ergodicity'' and the question of how to extract continuum behavior from the lattice simulations. ((orig.))
Asymptotic theory of dissipative trapped electron mode overlapping many rational surfaces
International Nuclear Information System (INIS)
Rogister, A.; Hasselberg, G.
1978-01-01
The two dimensional eigenvalue equation describing the dissipative trapped electron mode is solved exactly in the limit of the mode overlapping many rational surfaces using the Pogutse model for the magnetic field and the pitch angle collision operator. The trapped electron contribution to the growth rate decreases, with respect to the standard theory, by a factor of order Δ/chi sub(T) << 1 where chi sub(T) is the position of the turning point and Δ the distance between rational surfaces
Ungar, S.
2017-12-01
Over the past 3 years, the Earth Observing-one (EO-1) Hyperion imaging spectrometer was used to slowly scan the lunar surface at a rate which results in up to 32X oversampling to effectively increase the SNR. Several strategies, including comparison against the USGS RObotic Lunar Observatory (ROLO) mode,l are being employed to estimate the absolute and relative accuracy of the measurement set. There is an existing need to resolve discrepancies as high as 10% between ROLO and solar based calibration of current NASA EOS assets. Although the EO-1 mission was decommissioned at the end of March 2017, the development of a well-characterized exoatmospheric spectral radiometric database, for a range of lunar phase angles surrounding the fully illuminated moon, continues. Initial studies include a comprehensive analysis of the existing 17-year collection of more than 200 monthly lunar acquisitions. Specific lunar surface areas, such as a lunar mare, are being characterized as potential "lunar calibration sites" in terms of their radiometric stability in the presence of lunar nutation and libration. Site specific Hyperion-derived lunar spectral reflectance are being compared against spectrographic measurements made during the Apollo program. Techniques developed through this activity can be employed by future high-quality orbiting imaging spectrometers (such as HyspIRI and EnMap) to further refine calibration accuracies. These techniques will enable the consistent cross calibration of existing and future earth observing systems (spectral and multi-spectral) including those that do not have lunar viewing capability. When direct lunar viewing is not an option for an earth observing asset, orbiting imaging spectrometers can serve as transfer radiometers relating that asset's sensor response to lunar values through near contemporaneous observations of well characterized stable CEOS test sites. Analysis of this dataset will lead to the development of strategies to ensure more
Medan, R. T.; Ray, K. S.
1974-01-01
A description of and users manual are presented for a U.S.A. FORTRAN 4 computer program which evaluates spanwise and chordwise loading distributions, lift coefficient, pitching moment coefficient, and other stability derivatives for thin wings in linearized, steady, subsonic flow. The program is based on a kernel function method lifting surface theory and is applicable to a large class of planforms including asymmetrical ones and ones with mixed straight and curved edges.
Theory of the oxygen-induced restructuring of Cu(110) and Cu(100) surfaces
DEFF Research Database (Denmark)
Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet
1990-01-01
A model calculation based on the effective-medium theory of the oxygen-induced reconstruction of the (110) and (100) surfaces of Cu is presented. Equilibrium structures are calculated from a minimization of the total energy of the system. Missing-row-type reconstructions are found to be most stable...... in both cases, and an analysis is presented, showing what the driving force is behind these reconstructions....
Stretching of a polymer chain anchored to a surface: the massive field theory approach
International Nuclear Information System (INIS)
Usatenko, Zoryana
2014-01-01
Taking into account the well-known correspondence between the field theoretical φ 4 O(n)-vector model in the limit n → 0 and the behaviour of long-flexible polymer chains, the investigation of stretching of an ideal and a real polymer chain with excluded volume interactions in a good solvent anchored to repulsive and inert surfaces is performed. The calculations of the average stretching force which arises when the free end of a polymer chain moves away from a repulsive or inert surface are performed up to one-loop order of the massive field theory approach in fixed space dimensions d = 3. The analysis of the obtained results indicates that the average stretching force for a real polymer chain anchored to a repulsive surface demonstrates different behaviour for the cases z-tilde ≪1 and z-tilde ≫1, where z-tilde =z ′ /R z . Besides, the results obtained in the framework of the massive field theory approach are in good agreement with previous theoretical results for an ideal polymer chain and results of a density functional theory approach for the region of small applied forces when deformation of a polymer chain in the direction of the applied force is not bigger than the linear extension of a polymer chain in this direction. The better agreement between these two methods is observed in the case where the number of monomers increases and the polymer chain becomes longer. (paper)
Calculation of the surface energy of hcp-metals with the empirical electron theory
International Nuclear Information System (INIS)
Fu Baoqin; Liu Wei; Li Zhilin
2009-01-01
A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants (c/a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.
Rehner, Philipp; Gross, Joachim
2018-04-01
The curvature dependence of interfacial properties has been discussed extensively over the last decades. After Tolman published his work on the effect of droplet size on surface tension, where he introduced the interfacial property now known as Tolman length, several studies were performed with varying results. In recent years, however, some consensus has been reached about the sign and magnitude of the Tolman length of simple model fluids. In this work, we re-examine Tolman's equation and how it relates the Tolman length to the surface tension and we apply non-local classical density functional theory (DFT) based on the perturbed chain statistical associating fluid theory (PC-SAFT) to characterize the curvature dependence of the surface tension of real fluids as well as mixtures. In order to obtain a simple expression for the surface tension, we use a first-order expansion of the Tolman length as a function of droplet radius Rs, as δ(Rs) = δ0 + δ1/Rs, and subsequently expand Tolman's integral equation for the surface tension, whereby a second-order expansion is found to give excellent agreement with the DFT result. The radius-dependence of the surface tension of increasingly non-spherical substances is studied for n-alkanes, up to icosane. The infinite diameter Tolman length is approximately δ0 = -0.38 Å at low temperatures. For more strongly non-spherical substances and for temperatures approaching the critical point, however, the infinite diameter Tolman lengths δ0 turn positive. For mixtures, even if they contain similar molecules, the extrapolated Tolman length behaves strongly non-ideal, implying a qualitative change of the curvature behavior of the surface tension of the mixture.
International Nuclear Information System (INIS)
Ustinov, Eugene A.
2005-01-01
An approach to formulation of inversion algorithms for remote sensing in the thermal spectral region in the case of a scattering planetary atmosphere, based on the adjoint equation of radiative transfer (Ustinov (JQSRT 68 (2001) 195; JQSRT 73 (2002) 29); referred to as Papers 1 and 2, respectively, in the main text), is applied to the general case of retrievals of atmospheric and surface parameters for the scattering atmosphere with nadir viewing geometry. Analytic expressions for corresponding weighting functions for atmospheric parameters and partial derivatives for surface parameters are derived. The case of pure atmospheric absorption with a scattering underlying surface is considered and convergence to results obtained for the non-scattering atmospheres (Ustinov (JQSRT 74 (2002) 683), referred to as Paper 3 in the main text) is demonstrated
International Nuclear Information System (INIS)
Kellar, Joshua A.; Lin, Jui-Ching; Kim, Jun-Hyun; Yoder, Nathan L.; Bevan, Kirk H.; Stokes, Grace Y.; Geiger, Franz M.; Nguyen, SonBinh T.; Bedzyk, Michael J.; Hersam, Mark C.
2009-01-01
Highly conjugated molecules bound to silicon are promising candidates for organosilicon electronic devices and sensors. In this study, 1-bromo-4-ethynylbenzene was synthesized and reacted with a hydrogen-passivated Si(111) surface via ultraviolet irradiation. Through an array of characterization and modeling tools, the binding configuration and morphology of the reacted molecule were thoroughly analyzed. Atomic force microscopy confirmed an atomically flat surface morphology following reaction, while X-ray photoelectron spectroscopy verified reaction to the surface via the terminal alkyne moiety. In addition, synchrotron X-ray characterization, including X-ray reflectivity, X-ray fluorescence, and X-ray standing wave measurements, enabled sub-angstrom determination of the position of the bromine atom with respect to the silicon lattice. This structural characterization was quantitatively compared with density functional theory (DFT) calculations, thus enabling the π-conjugation of the terminal carbon atoms to be deduced. The X-ray and DFT results were additionally corroborated with the vibrational spectrum of the organic adlayer, which was measured with sum frequency generation. Overall, these results illustrate that the terminal carbon atoms in 1-bromo-4-ethynylbenzene adlayers on Si(111) retain π-conjugation, thus revealing alkyne molecules as promising candidates for organosilicon electronics and sensing.
International Nuclear Information System (INIS)
Evans, R.; Kumaravadivel, R.
1976-01-01
A simple scheme for determining the ion density profile and the surface tension of a liquid metal is described. Assuming that the interaction between metallic pseudo-ions is of the form introduced by Evans, an approximate expression for the excess free energy of the system is derived using the thermodynamic perturbation theory of Weeks, Chandler and Anderson. This excess free energy is then minimized with respect to a parameter which specifies the ion density profile, and the surface tension is given directly. From a consideration of the dependence of the interionic forces on the electron density it is predicted that the ions should take up a very steep density profile at the liquid metal surface. This behaviour is contrasted with that to be expected for rare-gas fluids in which the interatomic forces are density-independent. The values of the surface tension calculated for liquid Na, K and Al from a simplified version of the theory are in reasonable agreement with experiment. (author)
International Nuclear Information System (INIS)
Gardet, G.
1995-01-01
A systematic study of small lithium clusters (with size less than 19), within the Density Functional Theory (DFT) formalism is presented. We examine structural properties of the so called local level of approximation. For clusters with size smaller than 8, the conformations are well known from ab initio calculations and are found here at much lower computational cost, with only small differences. For bigger clusters, two growth pattern have been used, based upon the increase of the number of pentagonal subunits in the clusters by absorption of one or two Li atoms. Several new stable structures are proposed. Then DFT gradient-corrected functionals have been used for relative stability determination of these clusters. Ionisation potentials and binding energies are also investigated in regard to clusters size and geometry. Calculations of excited states of lithium clusters (with size less than 9) have been performed within two different approaches. Using a set of Kohn-Sham orbitals to construct wave functions, oscillator strengths calculation of the electric dipole transitions is performed. Transition energies, oscillator strengths and optical absorption presented here are generally in reasonable agreement with the experimental data and the Configuration Interaction calculations. (author)
Methyl Butanoate Adsorption on MoS2 Surface: A Density Functional Theory Investigation
Directory of Open Access Journals (Sweden)
Prabowo Wahyu Aji Eko
2018-01-01
Full Text Available Methyl butanoate is one of the compound which is obtained from triglyceride molecule. It has hydrocarbon components and hence may produce hydrocarbon through hydrodeoxygenation (HDO or decarbonylation (DCO processes. The first step to uncover the underlying mechanism of HDO or DCO is to find the active site of methyl butanoate adsorption over the catalyst. This study attempts to investigate the active site of methyl butanoate adsorption on MoS2 surface. Stable bonding configuration for methyl butanoate adsorption on MoS2 is investigated by using density functional theory (DFT. This investigation consists of geometry optimisation and adsorption energy calculations. The stable configuration of methyl butanoate adsorption on MoS2 surface is found to be on top of Mo atom in Mo-edge surface.
Theory of the particle matrix elements for Helium atom scattering in surfaces
International Nuclear Information System (INIS)
Khater, A.; Toennies, J.P.
2000-01-01
Full text.A brief review is presented for the recent development of the theory of the particle transition matrix elements, basic to the cross section for Helium and inert particle scattering at thermal energies in solid surfaces. the Jackson and Mott matrix elements are presented and discussed for surface scattering processes, habitually classified as elastic and inelastic. Modified transition matrix elements, introduced originally to account for the cut-off effects, are presented in a direct and simple manner. the Debye-Waller factor is introduced and discussed. A recent calculation for the particle transition matrix elements is presented for the specular and inelastic transition matrix elements and the corresponding inelastic scattering cross section is compared in detail to experimental data. the specular and inelastic transition matrix elements are found to be intrinsically similar owing to the intermediate role of a proposed virtual particle squeezed state near the surface
Implementation of the CCGM approximation for surface diffraction using Wigner R-matrix theory
International Nuclear Information System (INIS)
Lauderdale, J.G.; McCurdy, C.W.
1983-01-01
The CCGM approximation for surface scattering proposed by Cabrera, Celli, Goodman, and Manson [Surf. Sci. 19, 67 (1970)] is implemented for realistic surface interaction potentials using Wigner R-matrix theory. The resulting procedure is highly efficient computationally and is in no way limited to hard wall or purely repulsive potentials. Comparison is made with the results of close-coupling calculations of other workers which include the same diffraction channels in order to fairly evaluate the CCGM approximation which is an approximation to the coupled channels Lippman--Schwinger equation for the T matrix. The shapes of selective adsorption features, whether maxima or minima, in the scattered intensity are well represented in this approach for cases in which the surface corrugation is not too strong
Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study
Energy Technology Data Exchange (ETDEWEB)
Tachikawa, Hiroto, E-mail: hiroto@eng.hokudai.ac.jp
2017-02-28
Highlights: • The reaction pathway of the hydrogen addition to graphene surface was determined by the DFT method. • Binding energies of atomic hydrogen to graphene surface were determined. • Absorption spectrum of hydrogenated graphene was theoretically predicted. • Hyperfine coupling constant of hydrogenated graphene was theoretically predicted. - Abstract: Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4–37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2–7.0 kcal/mol at the CAM-B3LYP/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8–28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results.
Near Surface Stoichiometry in UO2: A Density Functional Theory Study
Directory of Open Access Journals (Sweden)
Jianguo Yu
2015-01-01
Full Text Available The mechanisms of oxygen stoichiometry variation in UO2 at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO2 near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110 surface relaxation and stoichiometry in UO2 have been studied with density functional theory (DFT calculations. On the basis of the point-defect model (PDM, a general expression for the near surface stoichiometric variation is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO2. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300 K with a depth around 3 nm to near-stoichiometric at 1000 K and hypostoichiometric at 2000 K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO2 prefers to be hypostoichiometric, although the surface is near-stoichiometric.
Parisi, Laura; Ferreira, Ana M.G.
2016-01-01
The surface wave full ray theory (FRT) is an efficient tool to calculate synthetic waveforms of surface waves. It combines the concept of local modes with exact ray tracing as a function of frequency, providing a more complete description of surface
Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil
2011-07-01
The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.
Irregular conformal block, spectral curve and flow equations
International Nuclear Information System (INIS)
Choi, Sang Kwan; Rim, Chaiho; Zhang, Hong
2016-01-01
Irregular conformal block is motivated by the Argyres-Douglas type of N=2 super conformal gauge theory. We investigate the classical/NS limit of irregular conformal block using the spectral curve on a Riemann surface with irregular punctures, which is equivalent to the loop equation of irregular matrix model. The spectral curve is reduced to the second order (Virasoro symmetry, SU(2) for the gauge theory) and third order (W_3 symmetry, SU(3)) differential equations of a polynomial with finite degree. The conformal and W symmetry generate the flow equations in the spectral curve and determine the irregular conformal block, hence the partition function of the Argyres-Douglas theory ala AGT conjecture.
International Nuclear Information System (INIS)
Wilson, R.D.; Conaway, J.G.
1991-01-01
We have developed Monte Carlo and discrete ordinates simulation models for the large-detector spectral gamma-ray (SGR) logging tool in use at the Nevada Test Site. Application of the simulation models produced spectra for source layers on the borehole wall, either from potassium-bearing mudcakes or from plate-out of radon daughter products. Simulations show that the shape and magnitude of gamma-ray spectra from sources distributed on the borehole wall depend on radial position with in the air-filled borehole as well as on hole diameter. No such dependence is observed for sources uniformly distributed in the formation. In addition, sources on the borehole wall produce anisotropic angular fluxes at the higher scattered energies and at the source energy. These differences in borehole effects and in angular flux are important to the process of correcting SGR logs for the presence of potassium mudcakes; they also suggest a technique for distinguishing between spectral contributions from formation sources and sources on the borehole wall. These results imply the existence of a standoff effect not present for spectra measured in air-filled boreholes from formation sources. 5 refs., 11 figs
Linear theory period ratios for surface helium enhanced double-mode Cepheids
International Nuclear Information System (INIS)
Cox, A.N.; Hodson, S.W.; King, D.S.
1979-01-01
Linear nonadiabatic theory period ratios for models of double-mode Cepheids with their two periods between 1 and 7 days have been computed, assuming differing amounts and depths of surface helium enhancement. Evolution theory masses and luminosities are found to be consistent with the observed periods. All models give Pi 1 /Pi 0 approx. =0.70 as observed for the 11 known variables, contrary to previous theoretical conclusions. The composition structure that best fits the period ratios has the helium mass fraction in the outer 10 -3 of the stellar mass (T< or =250,000 K) as 0.65, similar to a previous model for the triple-mode pulsator AC And. This enrichment can be established by a Cepheid wind and downward inverted μ gradient instability mixing in the lifetime of these low-mass classical Cepheids
Theory of the surface-induced magnetism in liquid 3He
International Nuclear Information System (INIS)
Jichu, Hisao; Kuroda, Yoshihiro
1982-01-01
A theory of the surface-induced magnetism of liquid 3 He confined in a restricted geometry is presented. In a general model, three different types of contributions to the effective exchange interactions among spins of the 3 He atoms in a solid layer adsorbed on a substrate are distinguished on the basis of the second order perturbation theory; one is from a direct process and the others are mediated by the spins of the 3 He atoms in the remaining bulk liquid. By using a simplified model, the exchange constants are calculated to find that an RKKY-type indirect exchange interaction appears to be most dominant and to explain the observed ferromagnetic tendency. (author)
Experimental test of proximity effect theories by surface impedance measurements on the Pb-Sn system
International Nuclear Information System (INIS)
Hook, J.R.; Battilana, J.A.
1976-01-01
The proximity effect in the Pb-Sn system in zero magnetic field has been studied by measuring the surface impedance at 3 GHz of a thin film of tin evaporated on to a bulk lead substrate. The results are compared with the predictions of theories of the proximity effect. It is found that good agreement can be obtained by using a theory due to Hook and Waldram of the spatial variation of the superconducting order parameter Δ inside each metal together with suitable boundary conditions on Δ at the interface between the metals. The required boundary conditions are a generalization to the case of non-zero electron reflection at the interface of the boundary conditions given by Zaitsev for the Ginsburg-Landau equation. (author)
Coupled wave equations theory of surface-enhanced femtosecond stimulated Raman scattering.
McAnally, Michael O; McMahon, Jeffrey M; Van Duyne, Richard P; Schatz, George C
2016-09-07
We present a coupled wave semiclassical theory to describe plasmonic enhancement effects in surface-enhanced femtosecond stimulated Raman scattering (SE-FSRS). A key result is that the plasmon enhanced fields which drive the vibrational equation of motion for each normal mode results in dispersive lineshapes in the SE-FSRS spectrum. This result, which reproduces experimental lineshapes, demonstrates that plasmon-enhanced stimulated Raman methods provide unique sensitivity to a plasmonic response. Our derived SE-FSRS theory shows a plasmonic enhancement of |gpu|(2)ImχR(ω)gst (2)/ImχR(ω), where |gpu|(2) is the absolute square of the plasmonic enhancement from the Raman pump, χR(ω) is the Raman susceptibility, and gst is the plasmonic enhancement of the Stokes field in SE-FSRS. We conclude with a discussion on potential future experimental and theoretical directions for the field of plasmonically enhanced coherent Raman scattering.
Liu, Hong; Zhu, Jingping; Wang, Kai
2015-08-24
The geometrical attenuation model given by Blinn was widely used in the geometrical optics bidirectional reflectance distribution function (BRDF) models. Blinn's geometrical attenuation model based on symmetrical V-groove assumption and ray scalar theory causes obvious inaccuracies in BRDF curves and negatives the effects of polarization. Aiming at these questions, a modified polarized geometrical attenuation model based on random surface microfacet theory is presented by combining of masking and shadowing effects and polarized effect. The p-polarized, s-polarized and unpolarized geometrical attenuation functions are given in their separate expressions and are validated with experimental data of two samples. It shows that the modified polarized geometrical attenuation function reaches better physical rationality, improves the precision of BRDF model, and widens the applications for different polarization.
Karl M. Meingast; Michael J. Falkowski; Evan S. Kane; Lynette R. Potvin; Brian W. Benscoter; Alistair M.S. Smith; Laura L. Bourgeau-Chavez; Mary Ellen. Miller
2014-01-01
Wildland fire occurrence has been increasing in peatland ecosystems during recent decades. As such, there is a need for broadly applicable tools to detect and monitor controls on combustion such as surface peat moisture and water-table position. A field portable spectroradiometer was used to measure surface reflectance of two Sphagnum moss-dominated...
Sresht, Vishnu; Lewandowski, Eric P; Blankschtein, Daniel; Jusufi, Arben
2017-08-22
A molecular modeling approach is presented with a focus on quantitative predictions of the surface tension of aqueous surfactant solutions. The approach combines classical Molecular Dynamics (MD) simulations with a molecular-thermodynamic theory (MTT) [ Y. J. Nikas, S. Puvvada, D. Blankschtein, Langmuir 1992 , 8 , 2680 ]. The MD component is used to calculate thermodynamic and molecular parameters that are needed in the MTT model to determine the surface tension isotherm. The MD/MTT approach provides the important link between the surfactant bulk concentration, the experimental control parameter, and the surfactant surface concentration, the MD control parameter. We demonstrate the capability of the MD/MTT modeling approach on nonionic alkyl polyethylene glycol surfactants at the air-water interface and observe reasonable agreement of the predicted surface tensions and the experimental surface tension data over a wide range of surfactant concentrations below the critical micelle concentration. Our modeling approach can be extended to ionic surfactants and their mixtures with both ionic and nonionic surfactants at liquid-liquid interfaces.
Nagy, Z.; Choi, Y.; Ossenkopf-Okada, V.; van der Tak, F. F. S.; Bergin, E. A.; Gerin, M.; Joblin, C.; Röllig, M.; Simon, R.; Stutzki, J.
2017-03-01
Context. Photon dominated regions (PDRs) are interfaces between the mainly ionized and mainly molecular material around young massive stars. Analysis of the physical and chemical structure of such regions traces the impact of far-ultraviolet radiation of young massive stars on their environment. Aims: We present results on the physical and chemical structure of the prototypical high UV-illumination edge-on Orion Bar PDR from an unbiased spectral line survey with a wide spectral coverage which includes lines of many important gas coolants such as [Cii], [Ci], and CO and other key molecules such as H2CO, H2O, HCN, HCO+, and SO. Methods: A spectral scan from 480-1250 GHz and 1410-1910 GHz at 1.1 MHz resolution was obtained by the HIFI instrument on board the Herschel Space Observatory. We obtained physical parameters for the observed molecules. For molecules with multiple transitions we used rotational diagrams to obtain excitation temperatures and column densities. For species with a single detected transition we used an optically thin LTE approximation. In the case of species with available collisional rates, we also performed a non-LTE analysis to obtain kinetic temperatures, H2 volume densities, and column densities. Results: About 120 lines corresponding to 29 molecules (including isotopologues) have been detected in the Herschel/HIFI line survey, including 11 transitions of CO, 7 transitions of 13CO, 6 transitions of C18O, 10 transitions of H2CO, and 6 transitions of H2O. The rotational temperatures are in the range between 22 and 146 K and the column densities are in the range between 1.8 × 1012 cm-2 and 4.5 × 1017 cm-2. For species with at least three detected transitions and available collisional excitation rates we derived a best fit kinetic temperature and H2 volume density. Most species trace kinetic temperatures in the range between 100 and 150 K and H2 volume densities in the range between 105 and 106 cm-3. The species with temperatures and
International Nuclear Information System (INIS)
Stout, R B
2001-01-01
A theoretical expression is developed for the dissolution rate response for multi-component radioactive materials that have surface adsorption kinetics and radiolysis kinetics when wetted by a multi-component aqueous solution. An application for this type of dissolution response is the performance evaluation of multi-component spent nuclear fuels (SNFs) for long term interim storage and for geological disposition. Typically, SNF compositions depend on initial composition, uranium oxide and metal alloys being most common, and on reactor burnup which results in a wide range of fission product and actinide concentrations that decay by alpha, beta, and gamma radiation. These compositional/burnup ranges of SNFs, whether placed in interim storage or emplaced in a geologic repository, will potentially be wetted by multi-component aqueous solutions, and these solutions may be further altered by radiolytic aqueous species due to three radiation fields. The solid states of the SNFs are not thermodynamically stable when wetted and will dissolve, with or without radiolysis. The following development of a dissolution theory is based on a non-equilibrium thermodynamic analysis of energy reactions and energy transport across a solid-liquid phase change discontinuity that propagates at a quasi-steady, dissolution velocity. The integral form of the energy balance equation is used for this spatial surface discontinuity analysis. The integral formulation contains internal energy functional of classical thermodynamics for both the SNFs' solid state and surface adsorption species, and the adjacent liquid state, which includes radiolytic chemical species. The steady-state concentrations of radiolytic chemical species are expressed by an approximate analysis of the decay radiation transport equation. For purposes of illustration a modified Temkin adsorption isotherm was assumed for the surface adsorption kinetics on an arbitrary, finite area of the solid-liquid dissolution interface. For
International Nuclear Information System (INIS)
Nkoma, J.S.
1982-08-01
A quantum-mechanical theory for the inelastic scattering of slow electrons (ISSE) by surface excitations in a thin film is developed. The scattered wave function inside the thin film is obtained by solving the inhomogeneous Schroedinger equation, and it is found to contain terms which show that the back scattered intensity is smaller than the forward scattered intensity. A scattering cross-section for forward scattering is derived and is found to be dependent on transmission factors, wavevectors and fluctuations of the scattering potential. (author)
Surfactant Sputtering: Theory of a new method of surface nanostructuring by ion beams
International Nuclear Information System (INIS)
Kree, R.; Yasseri, T.; Hartmann, A.K.
2009-01-01
We present a new Monte Carlo model and a new continuum theory of surface pattern formation due to 'surfactant sputtering', i.e. erosion by ion beam sputtering including a submonolayer coverage of additional, co-sputtered surfactant atoms. This setup, which has been realized in recent experiments in a controlled way leads to a number of interesting possibilities to modify pattern forming processing conditions. We will present three simple scenarios, which illustrate some potential applications of the method. In all three cases, simple Bradley-Harper type ripples appear in the absence of surfactant, whereas new, interesting structures emerge during surfactant sputtering.
Density functional theory prediction for diffusion of lithium on boron-doped graphene surface
International Nuclear Information System (INIS)
Gao Shuanghong; Ren Zhaoyu; Wan Lijuan; Zheng Jiming; Guo Ping; Zhou Yixuan
2011-01-01
The density functional theory (DFT) investigation shows that graphene has changed from semimetal to semiconductor with the increasing number of doped boron atoms. Lithium and boron atoms acted as charge contributors and recipients, which attracted to each other. Further investigations show that, the potential barrier for lithium diffusion on boron-doped graphene is higher than that of intrinsic graphene. The potential barrier is up to 0.22 eV when six boron atoms doped (B 6 C 26 ), which is the lowest potential barrier in all the doped graphene. The potential barrier is dramatically affected by the surface structure of graphene.
International Nuclear Information System (INIS)
Khawaja, Z; Mazeran, P-E; Bigerelle, M; Guillemot, G; Mansori, M El
2011-01-01
This article presents a multi-scale theory based on wavelet decomposition to characterize the evolution of roughness in relation with a finishing process or an observed surface property. To verify this approach in production conditions, analyses were developed for the finishing process of the hardened steel by abrasive belts. These conditions are described by seven parameters considered in the Tagushi experimental design. The main objective of this work is to identify the most relevant roughness parameter and characteristic length allowing to assess the influence of finishing process, and to test the relevance of the measurement scale. Results show that wavelet approach allows finding this scale.
Theory and Monte-Carlo simulation of adsorbates on corrugated surfaces
DEFF Research Database (Denmark)
Vives, E.; Lindgård, P.-A.
1993-01-01
-phase between the commensurate and incommensurate phase stabilized by defects. Special attention has been given to the study of the epitaxial rotation angles of the different phases. Available experimental data is in agreement with the simulations and with a general theory for the epitaxial rotation which takes......Phase transitions in systems of adsorbed molecules on corrugated surfaces are studied by means of Monte Carlo simulation. Particularly, we have studied the phase diagram of D2 on graphite as a function of coverage and temperature. We have demonstrated the existence of an intermediate gamma...
Atomic force microscopy-based repeated machining theory for nanochannels on silicon oxide surfaces
Energy Technology Data Exchange (ETDEWEB)
Wang, Z.Q., E-mail: wangzhiqian@sia.cn [State Key Laboratory of Robotics, Shenyang Institute of Automation, CAS, Shenyang 110016 (China); Graduate University of the Chinese Academy of Sciences, Beijing 100049 (China); Jiao, N.D. [State Key Laboratory of Robotics, Shenyang Institute of Automation, CAS, Shenyang 110016 (China); Tung, S. [Department of Mechanical Engineering, University of Arkansas, Fayetteville, AR 72701 (United States); Dong, Z.L. [State Key Laboratory of Robotics, Shenyang Institute of Automation, CAS, Shenyang 110016 (China)
2011-02-01
The atomic force microscopy (AFM)-based repeated nanomachining of nanochannels on silicon oxide surfaces is investigated both theoretically and experimentally. The relationships of the initial nanochannel depth vs. final nanochannel depth at a normal force are systematically studied. Using the derived theory and simulation results, the final nanochannel depth can be predicted easily. Meanwhile, if a nanochannel with an expected depth needs to be machined, a right normal force can be selected simply and easily in order to decrease the wear of the AFM tip. The theoretical analysis and simulation results can be effectively used for AFM-based fabrication of nanochannels.
International Nuclear Information System (INIS)
Mohd Azmi Ismail; Sri Atmaja Rosyidi; Abdul Rahim Samsudin; Abdul Ghani Rafek; Khairul Anuar Mohd Nayan
2003-01-01
Spectral analysis of surface waves (SASW) is a non-destructive and in situ method for determining the stiffness profile of soil and pavement sites. The method consists of generation, measurement, and processing of dispersive elastic waves in layered systems. The test is performed on the pavement surface at strain level below 0.001%, where the elastic properties are considered independent of strain amplitude. During an SASW test, the surface of the medium under investigation is subject to an impact to generate energy at various frequencies. Two vertical acceleration transducers are set up near the impact source to detect the energy transmitted through the testing media. By recording signals in digitised form using a data acquisition system and processing them, surface wave velocities can be determined by constructing a dispersion curve. Through forward modeling, the shear wave velocities can be obtained, which can be related to the variation of stiffness with depth. This paper presents the results of two case studies for near?surface profiling of two different asphalt pavement sites. (Author)
Self-assembled monolayer structures of hexadecylamine on Cu surfaces: density-functional theory.
Liu, Shih-Hsien; Balankura, Tonnam; Fichthorn, Kristen A
2016-12-07
We used dispersion-corrected density-functional theory to probe possible structures for adsorbed layers of hexadecylamine (HDA) on Cu(100) and Cu(111). HDA forms self-assembled layers on these surfaces, analogous to alkanethiols on various metal surfaces, and it binds by donating electrons in the amine group to the Cu surface atoms, consistent with experiment. van der Waals interactions between the alkyl tails of HDA molecules are stronger than the interaction between the amine group and the Cu surfaces. Strong HDA-tail interactions lead to coverage-dependent tilting of the HDA layers, such that the tilt angle is larger for lower coverages. At full monolayer coverage, the energetically preferred binding configuration for HDA on Cu(100) is a (5 × 3) pattern - although we cannot rule out incommensurate structures - while the pattern is preferred on Cu(111). A major motivation for this study is to understand the experimentally observed capability of HDA as a capping agent for producing {100}-faceted Cu nanocrystals. Consistent with experiment, we find that HDA binds more strongly to Cu(100) than to Cu(111). This strong binding stems from the capability of HDA to form more densely packed layers on Cu(100), which leads to stronger HDA-tail interactions, as well as the stronger binding of the amine group to Cu(100). We estimate the surface energies of HDA-covered Cu(100) and Cu(111) surfaces and find that these surfaces are nearly isoenergetic. By drawing analogies to previous theoretical work, it seems likely that HDA-covered Cu nanocrystals could have kinetic shapes that primarily express {100} facets, as is seen experimentally.
Theory of the reaction dynamics of small molecules on metal surfaces
Energy Technology Data Exchange (ETDEWEB)
Jackson, Bret [Univ. of Massachusetts, Amherst, MA (United States)
2016-09-09
The objective of this project has been to develop realistic theoretical models for gas-surface interactions, with a focus on processes important in heterogeneous catalysis. The dissociative chemisorption of a molecule on a metal is a key step in many catalyzed reactions, and is often the rate-limiting step. We have explored the dissociative chemisorption of H_{2}, H_{2}O and CH_{4} on a variety of metal surfaces. Most recently, our extensive studies of methane dissociation on Ni and Pt surfaces have fully elucidated its dependence on translational energy, vibrational state and surface temperature, providing the first accurate comparisons with experimental data. We have explored Eley-Rideal and hot atom reactions of H atoms with H- and C-covered metal surfaces. H atom interactions with graphite have also been explored, including both sticking and Eley-Rideal recombination processes. Again, our methods made it possible to explain several experiments studying these reactions. The sticking of atoms on metal surfaces has also been studied. To help elucidate the experiments that study these processes, we examine how the reaction dynamics depend upon the nature of the molecule-metal interaction, as well as experimental variables such as substrate temperature, beam energy, angle of impact, and the internal states of the molecules. Electronic structure methods based on Density Functional Theory are used to compute each molecule-metal potential energy surface. Both time-dependent quantum scattering techniques and quasi-classical methods are used to examine the reaction or scattering dynamics. Much of our effort has been directed towards developing improved quantum methods that can accurately describe reactions, as well as include the effects of substrate temperature (lattice vibration).
Directory of Open Access Journals (Sweden)
Arunava Maity
2015-01-01
Full Text Available This paper considers an infinite-buffer queuing system with birth-death modulated Markovian arrival process (BDMMAP with arbitrary service time distribution. BDMMAP is an excellent representation of the arrival process, where the fractal behavior such as burstiness, correlation, and self-similarity is observed, for example, in ethernet LAN traffic systems. This model was first apprised by Nishimura (2003, and to analyze it, he proposed a twofold spectral theory approach. It seems from the investigations that Nishimura’s approach is tedious and difficult to employ for practical purposes. The objective of this paper is to analyze the same model with an alternative methodology proposed by Chaudhry et al. (2013 (to be referred to as CGG method. The CGG method appears to be rather simple, mathematically tractable, and easy to implement as compared to Nishimura’s approach. The Achilles tendon of the CGG method is the roots of the characteristic equation associated with the probability generating function (pgf of the queue length distribution, which absolves any eigenvalue algebra and iterative analysis. Both the methods are presented in stepwise manner for easy accessibility, followed by some illustrative examples in accordance with the context.
International Nuclear Information System (INIS)
Han, Deming; Zhang, Gang; Cai, Hongxing; Zhang, Xihe; Zhao, Lihui
2013-01-01
We report a quantum-chemistry study of electronic structures and spectral properties of four Ir(III) complexes Ir[2-(2,4-di-X-phenyl)pyridine] 2 (picolinate), where X=–CH 3 (1), –H (2), –CN (3), –NO 2 (4). The absorption and emission spectra were calculated based on the optimized ground state and excited state geometries, respectively, by means of the time-dependent density functional theory (TDDFT). The effect from the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption, and phosphorescent properties has been investigated. The absorption and emission properties can be altered by the different electron-withdrawing and electron-donating groups. Besides, ionization potential (IP), electron affinities (EA) and reorganization energy (λ hole/electron ) were obtained to evaluate the charge transfer and balance properties between hole and electron. The calculated results show that the different substitute groups affect the charge transfer rate and balance. It can be anticipated that the complexes 3 and 4 have good charge transport rates and balance between the hole and electron. -- Highlights: ► Four Ir(III) complexes have been theoretically investigated. ► The different substituents affect the charge transfer rate and balance. ► We design two candidate materials for OLEDs
Energy Technology Data Exchange (ETDEWEB)
Han, Deming [International Joint Research Center for Nanophotonics and Biophotonics, School of Life Science and Technology, Changchun University of Science and Technology, Changchun 130022 (China); Zhang, Gang [State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023 (China); Cai, Hongxing; Zhang, Xihe [International Joint Research Center for Nanophotonics and Biophotonics, School of Science, Changchun University of Science and Technology, Changchun 130022 (China); Zhao, Lihui, E-mail: zhaolihui@yahoo.com [International Joint Research Center for Nanophotonics and Biophotonics, School of Life Science and Technology, Changchun University of Science and Technology, Changchun 130022 (China)
2013-06-15
We report a quantum-chemistry study of electronic structures and spectral properties of four Ir(III) complexes Ir[2-(2,4-di-X-phenyl)pyridine]{sub 2}(picolinate), where X=–CH{sub 3} (1), –H (2), –CN (3), –NO{sub 2} (4). The absorption and emission spectra were calculated based on the optimized ground state and excited state geometries, respectively, by means of the time-dependent density functional theory (TDDFT). The effect from the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption, and phosphorescent properties has been investigated. The absorption and emission properties can be altered by the different electron-withdrawing and electron-donating groups. Besides, ionization potential (IP), electron affinities (EA) and reorganization energy (λ{sub hole/electron}) were obtained to evaluate the charge transfer and balance properties between hole and electron. The calculated results show that the different substitute groups affect the charge transfer rate and balance. It can be anticipated that the complexes 3 and 4 have good charge transport rates and balance between the hole and electron. -- Highlights: ► Four Ir(III) complexes have been theoretically investigated. ► The different substituents affect the charge transfer rate and balance. ► We design two candidate materials for OLEDs.
Theory of Raman scattering by surface polaritons in a four media system
International Nuclear Information System (INIS)
Nkoma, J.S.
1988-08-01
The method of linear response theory is used to determine the response functions for surface polaritons in a four media system (or bounded bilayer). The dispersion relation is found when the pole of the derived response function vanishes. The expressions for the scattered intensity for both back and forward scattering are derived. The scattered intensity depends on a polarization which is the result of the coupling of the incident light to the vibrational coordinates and electric fields associated with electric-dipole-active lattice vibrations in the bilayer. Expressions for the Raman cross-section by surface polaritons in the four media system are derived for both back and forward scattering. Numerical results are presented by using parameters for a sapphire substrate-(GaP-GaAs) bilayer-vacuum system. (author). 28 refs, 5 figs
Energy Technology Data Exchange (ETDEWEB)
Jain, Amber; Subotnik, Joseph E., E-mail: subotnik@sas.upenn.edu [Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, Pennsylvania 19104 (United States)
2015-10-07
We investigate a simple approach to compute a non-adiabatic thermal rate constant using the fewest switches surface hopping (FSSH) dynamics. We study the effects of both decoherence (using our augmented-FSSH (A-FSSH) algorithm) and forbidden hops over a large range of parameters, including high and low friction regimes, and weak and strong electronic coupling regimes. Furthermore, when possible, we benchmark our results against exact hierarchy equations of motion results, where we usually find a maximum error of roughly a factor of two (at reasonably large temperatures). In agreement with Hammes-Schiffer and Tully, we find that a merger of transition state theory and surface hopping can be both accurate and efficient when performed correctly. We further show that detailed balance is followed approximately by A-FSSH dynamics.
Density Functional Theory and Atomic Force Microscopy Study of Oleate Functioned on Siderite Surface
Directory of Open Access Journals (Sweden)
Lixia Li
2018-01-01
Full Text Available Efficiently discovering the interaction of the collector oleate and siderite is of great significance for understanding the inherent function of siderite weakening hematite reverse flotation. For this purpose, investigation of the adsorption behavior of oleate on siderite surface was performed by density functional theory (DFT calculations associating with atomic force microscopy (AFM imaging. The siderite crystal geometry was computationally optimized via convergence tests. Calculated results of the interaction energy and the Mulliken population verified that the collector oleate adsorbed on siderite surface and the covalent bond was established as a result of electrons transferring from O1 atoms (in oleate molecule to Fe1 atoms (in siderite lattice. Therefore, valence-electrons’ configurations of Fe1 and O1 changed into 3d6.514s0.37 and 2s1.832p4.73 from 3d6.214s0.31 and 2s1.83p4.88 correspondingly. Siderite surfaces with or without oleate functioned were examined with the aid of AFM imaging in PeakForce Tapping mode, and the functioned siderite surface was found to be covered by vesicular membrane matters with the average roughness of 16.4 nm assuring the oleate adsorption. These results contributed to comprehending the interaction of oleate and siderite.
Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study
Tachikawa, Hiroto
2017-02-01
Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4-37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2-7.0 kcal/mol at the CAM-B3LYP/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8-28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results.
Noncommutativity from spectral flow
Energy Technology Data Exchange (ETDEWEB)
Heinzl, Thomas; Ilderton, Anton [School of Mathematics and Statistics, University of Plymouth, Drake Circus, Plymouth PL4 8AA (United Kingdom)
2007-07-27
We investigate the transition from second- to first-order systems. Quantum mechanically, this transforms configuration space into phase space and hence introduces noncommutativity in the former. This transition may be described in terms of spectral flow. Gaps in the energy or mass spectrum may become large which effectively truncates the available state space. Using both operator and path integral languages we explicitly discuss examples in quantum mechanics (light-front) quantum field theory and string theory.
DEFF Research Database (Denmark)
Kim, Hyosung; Blaabjerg, Frede; Bak-Jensen, Birgitte
2002-01-01
This paper proposes a novel power compensation algorithm in three-phase four-wire systems by using p-q-r theory. The p-q-r theory is compared with two previous instantaneous power theories, p-q theory and cross-vector theory. The p-q-r theory provides two-degrees of freedom to control the system...
Quadery, Abrar H.; Doan, Baochi D.; Tucker, William C.; Dove, Adrienne R.; Schelling, Patrick K.
2017-10-01
The early stages of planet formation involve steps where submicron-sized dust particles collide to form aggregates. However, the mechanism through which millimeter-sized particles aggregate to kilometer-sized planetesimals is still not understood. Dust grain collision experiments carried out in the environment of the Earth lead to the prediction of a 'bouncing barrier' at millimeter-sizes. Theoretical models, e.g., Johnson-Kendall-Roberts and Derjaguin-Muller-Toporov theories, lack two key features, namely the chemistry of dust grain surfaces, and a mechanism for atomic-scale dissipation of energy. Moreover, interaction strengths in these models are parameterized based on experiments done in the Earth's environment. To address these issues, we performed atomic-scale simulations of collisions between nonhydroxylated and hydroxylated amorphous silica nanoparticles. We used the ReaxFF approach which enables modeling chemical reactions using an empirical potential. We found that nonhydroxylated nanograins tend to adhere with much higher probability than suggested by existing theories. By contrast, hydroxylated nanograins exhibit a strong tendency to bounce. Also, the interaction between dust grains has the characteristics of a strong chemical force instead of weak van der Waals forces. This suggests that the formation of strong chemical bonds and dissipation via internal atomic vibration may result in aggregation beyond what is expected based on our current understanding. Our results also indicate that experiments should more carefully consider surface conditions to mimic the space environment. We also report results of simulations with molten silica nanoparticles. It is found that molten particles are more likely to adhere due to viscous dissipation, which supports theories that suggest aggregation to kilometer scales might require grains to be in a molten state.
Malagnini, Luca; Dreger, Douglas S.
2016-07-01
Although optimal, computing the moment tensor solution is not always a viable option for the calculation of the size of an earthquake, especially for small events (say, below Mw 2.0). Here we show an alternative approach to the calculation of the moment-rate spectra of small earthquakes, and thus of their scalar moments, that uses a network-based calibration of crustal wave propagation. The method works best when applied to a relatively small crustal volume containing both the seismic sources and the recording sites. In this study we present the calibration of the crustal volume monitored by the High-Resolution Seismic Network (HRSN), along the San Andreas Fault (SAF) at Parkfield. After the quantification of the attenuation parameters within the crustal volume under investigation, we proceed to the spectral correction of the observed Fourier amplitude spectra for the 100 largest events in our data set. Multiple estimates of seismic moment for the all events (1811 events total) are obtained by calculating the ratio of rms-averaged spectral quantities based on the peak values of the ground velocity in the time domain, as they are observed in narrowband-filtered time-series. The mathematical operations allowing the described spectral ratios are obtained from Random Vibration Theory (RVT). Due to the optimal conditions of the HRSN, in terms of signal-to-noise ratios, our network-based calibration allows the accurate calculation of seismic moments down to Mw < 0. However, because the HRSN is equipped only with borehole instruments, we define a frequency-dependent Generalized Free-Surface Effect (GFSE), to be used instead of the usual free-surface constant F = 2. Our spectral corrections at Parkfield need a different GFSE for each side of the SAF, which can be quantified by means of the analysis of synthetic seismograms. The importance of the GFSE of borehole instruments increases for decreasing earthquake's size because for smaller earthquakes the bandwidth available
A general rough-surface inversion algorithm: Theory and application to SAR data
Moghaddam, M.
1993-01-01
Rough-surface inversion has significant applications in interpretation of SAR data obtained over bare soil surfaces and agricultural lands. Due to the sparsity of data and the large pixel size in SAR applications, it is not feasible to carry out inversions based on numerical scattering models. The alternative is to use parameter estimation techniques based on approximate analytical or empirical models. Hence, there are two issues to be addressed, namely, what model to choose and what estimation algorithm to apply. Here, a small perturbation model (SPM) is used to express the backscattering coefficients of the rough surface in terms of three surface parameters. The algorithm used to estimate these parameters is based on a nonlinear least-squares criterion. The least-squares optimization methods are widely used in estimation theory, but the distinguishing factor for SAR applications is incorporating the stochastic nature of both the unknown parameters and the data into formulation, which will be discussed in detail. The algorithm is tested with synthetic data, and several Newton-type least-squares minimization methods are discussed to compare their convergence characteristics. Finally, the algorithm is applied to multifrequency polarimetric SAR data obtained over some bare soil and agricultural fields. Results will be shown and compared to ground-truth measurements obtained from these areas. The strength of this general approach to inversion of SAR data is that it can be easily modified for use with any scattering model without changing any of the inversion steps. Note also that, for the same reason it is not limited to inversion of rough surfaces, and can be applied to any parameterized scattering process.
Effect of liquid surface tension on circular and linear hydraulic jumps; theory and experiments
Bhagat, Rajesh Kumar; Jha, Narsing Kumar; Linden, Paul F.; Wilson, David Ian
2017-11-01
The hydraulic jump has attracted considerable attention since Rayleigh published his account in 1914. Watson (1964) proposed the first satisfactory explanation of the circular hydraulic jump by balancing the momentum and hydrostatic pressure across the jump, but this solution did not explain what actually causes the jump to form. Bohr et al. (1992) showed that the hydraulic jump happens close to the point where the local Froude number equals to one, suggesting a balance between inertial and hydrostatic contributions. Bush & Aristoff (2003) subsequently incorporated the effect of surface tension and showed that this is important when the jump radius is small. In this study, we propose a new account to explain the formation and evolution of hydraulic jumps under conditions where the jump radius is strongly influenced by the liquid surface tension. The theory is compared with experiments employing liquids of different surface tension and different viscosity, in circular and linear configurations. The model predictions and the experimental results show excellent agreement. Commonwealth Scholarship Commission, St. John's college, University of Cambridge.
Schäfer, Sascha; Liang, Wenxi; Zewail, Ahmed H
2011-12-07
Recent studies in ultrafast electron crystallography (UEC) using a reflection diffraction geometry have enabled the investigation of a wide range of phenomena on the femtosecond and picosecond time scales. In all these studies, the analysis of the diffraction patterns and their temporal change after excitation was performed within the kinematical scattering theory. In this contribution, we address the question, to what extent dynamical scattering effects have to be included in order to obtain quantitative information about structural dynamics. We discuss different scattering regimes and provide diffraction maps that describe all essential features of scatterings and observables. The effects are quantified by dynamical scattering simulations and examined by direct comparison to the results of ultrafast electron diffraction experiments on an in situ prepared Ni(100) surface, for which structural dynamics can be well described by a two-temperature model. We also report calculations for graphite surfaces. The theoretical framework provided here allows for further UEC studies of surfaces especially at larger penetration depths and for those of heavy-atom materials. © 2011 American Institute of Physics
International Nuclear Information System (INIS)
Choi, B.H.; Poe, R.T.
1985-01-01
We present a systematic formulation of the atom--surface scattering dynamics which includes the vibrational states of the atoms in the solid (phonons). The properties of the total scattering wave function of the system, a representation of the interaction potential matrix, and the characteristics of the independent physical solutions are all derived from the translational invariance of the full Hamiltonian. The scattering equations in the integral forms as well as the related Green functions were also obtained. The configurational representations of the Green functions, in particular, are quite different from those of the conventional scattering theory where the collision partners are spatially localized. Various versions of the integral expression of scattering, transition, and reactance matrices were also obtained. They are useful for introducing approximation schemes. From the present formulation, some specific theoretical schemes which are more realistic compared to those that have been employed so far and at the same time capable of yielding effective ab initio computation are derived in the following paper. The time reversal invariance and the microscopic reversibility of the atom--surface scattering were discussed. The relations between the in and outgoing scattering wave functions which are satisfied in the atom--surface system and important in the transition matrix methods were presented. The phonon annihilation and creation, and the adsorption and desorption of the atom are related through the time reversal invariance, and thus the microscopic reversibility can be tested by the experiment
The spectrum of hyperbolic surfaces
Bergeron, Nicolas
2016-01-01
This text is an introduction to the spectral theory of the Laplacian on compact or finite area hyperbolic surfaces. For some of these surfaces, called “arithmetic hyperbolic surfaces”, the eigenfunctions are of arithmetic nature, and one may use analytic tools as well as powerful methods in number theory to study them. After an introduction to the hyperbolic geometry of surfaces, with a special emphasis on those of arithmetic type, and then an introduction to spectral analytic methods on the Laplace operator on these surfaces, the author develops the analogy between geometry (closed geodesics) and arithmetic (prime numbers) in proving the Selberg trace formula. Along with important number theoretic applications, the author exhibits applications of these tools to the spectral statistics of the Laplacian and the quantum unique ergodicity property. The latter refers to the arithmetic quantum unique ergodicity theorem, recently proved by Elon Lindenstrauss. The fruit of several graduate level courses at Orsay...
Schindler, Michael
2017-08-02
The classification of effects caused by mixtures of agents as synergistic, antagonistic or additive depends critically on the reference model of 'null interaction'. Two main approaches are currently in use, the Additive Dose (ADM) or concentration addition (CA) and the Multiplicative Survival (MSM) or independent action (IA) models. We compare several response surface models to a newly developed Hill response surface, obtained by solving a logistic partial differential equation (PDE). Assuming that a mixture of chemicals with individual Hill-type dose-response curves can be described by an n-dimensional logistic function, Hill's differential equation for pure agents is replaced by a PDE for mixtures whose solution provides Hill surfaces as 'null-interaction' models and relies neither on Bliss independence or Loewe additivity nor uses Chou's unified general theory. An n-dimensional logistic PDE decribing the Hill-type response of n-component mixtures is solved. Appropriate boundary conditions ensure the correct asymptotic behaviour. Mathematica 11 (Wolfram, Mathematica Version 11.0, 2016) is used for the mathematics and graphics presented in this article. The Hill response surface ansatz can be applied to mixtures of compounds with arbitrary Hill parameters. Restrictions which are required when deriving analytical expressions for response surfaces from other principles, are unnecessary. Many approaches based on Loewe additivity turn out be special cases of the Hill approach whose increased flexibility permits a better description of 'null-effect' responses. Missing sham-compliance of Bliss IA, known as Colby's model in agrochemistry, leads to incompatibility with the Hill surface ansatz. Examples of binary and ternary mixtures illustrate the differences between the approaches. For Hill-slopes close to one and doses below the half-maximum effect doses MSM (Colby, Bliss, Finney, Abbott) predicts synergistic effects where the Hill model indicates 'null
On the theory of diffraction of Maxwellian atomic beams by solid surfaces
International Nuclear Information System (INIS)
Goodman, F.O.
1976-01-01
In the context of diffraction of Maxwellian (thermal) atomic beams by solid surfaces, the usual assumption that the angular position of the maximum in a diffracted beam corresponds to the diffraction angle of atoms with the most probable de Broglie wavelength is examined, and compared with other possible criteria and with the correct result. It is concluded that, although this criterion may be the best simple one available, it is certainly bad in some situations; the reasons why, and the conditions under which, it is expected to be good are discussed. Also, it is shown that considerable care must be taken when shapes of diffracted beams and when angular positions of their maxima are calculated, because certain physical effects (which are always present) may change these shapes and positions in unexpected ways. The theory is compared with two sets of relatively modern experimental data, one set for which the fit is good, and another set for which a fit is impossible
Somogyi, Arpad; Smith, M. A.
2006-09-01
The success of the Huygens mission does not overshadow the importance of laboratory simulations of gas-phase and surface reactions that might occur in Titan's atmosphere and surface, respectively. We present here our latest results on chemical reactions (hydrolysis, peroxidation and hydrogenation) of laboratory made tholins obtained by FT-ICR mass spectrometry. The laboratory synthesis of tholins has been described in our earlier papers [1,2]. Overall, we conclude that our laboratory tholins are reactive materials that undergo fast hydrolysis, oxidation and reduction. Thus, if the tholin on Titan's surface resemble our laboratory made tholins, it can be considered as a potential starting material for several synthetic processes that can provide organic compounds of pre-biotic interest. Hydrolysis reactions occur with rate constants of 2-10 hour-1 at room temperature. Formal water addition to several species of CxHyNz has been observed by detecting the formation of CxHy+2NzO species. MS/MS fragmentation of the oxygen containing ions leads to the loss of water, ammonia, HCN, acetonitrile, etc. This suggests that tholin hydrolysis may occur in temporary melted ponds of water/ammonia ice on Titan. Peroxidation, which can be considered as a very harsh oxidation, leads to mono-, and multiple oxygenated compounds within a few minutes. The MS/MS fragmentation of these compounds suggests the presence of organic amides and, presumably, amino acid like compounds. Hydrogenation leads to compounds in which the originally present carbon-carbon or carbon-nitrogen double and triple bonds are saturated. H/D exchange experiments show different kinetics depending on the degree of unsaturation/saturation and the number of N atoms. [1] Sarker, N.; Somogyi, A.; Lunine, J. I.; Smith, M. A. Astrobiology, 2003, 3, 719-726. [2] Somogyi, A.; Oh, C-H.; Lunine, J. I.; Smith, M. A. J. Am. Soc. Mass Spectrom. 2005, 16, 850-859.
Pressure and surface tension of solid-liquid interface using Tara zona density functional theory
International Nuclear Information System (INIS)
Moradi, M.; Kavosh Tehrani, M.
2001-01-01
The weighted density functional theory proposed by Tara zona is applied to study the solid-liquid interface. In the last two decades the weighted density functional became a useful tool to consider the properties of inhomogeneous liquids. In this theory, the role of the size of molecules or the particles of which the matter is composed, was found to be important. In this research we study a hard sphere fluid beside a hard wall. For this study the liquid is an inhomogeneous system. We use the definition of the direct correlation function as a second derivative of free energy with respect to the density. We use this definition and the definition of the weighting function, then we minimize the grand potential with respect to the density to get the Euler Lagrange equation and we obtain an integral equation to find the inhomogeneous density profile. The obtained density profile as a function of the distance from the wall, for different bulk density is pitted in three dimensions. We also calculate the pressure and compare it with the Carnahan-Starling results, and finally we obtained the surface tension at liquid-solid interface and compared it with the results of Monte Carlo simulation
Pressure and surface tension of soild-liquid interface using Tarazona density functional theory
Directory of Open Access Journals (Sweden)
M. M.
2000-12-01
Full Text Available The weighted density functional theory proposed by Tarazona is applied to study the solid-liquid interface. In the last two decades the weighted density functional became a useful tool to consider the properties of inhomogeneous liquids. In this theory, the role of the size of molecules or the particles of which the matter is composed, was found to be important. In this resarch we study a hard sphere fluid beside a hard wall. For this study the liquid is an inhomogeneous system. We use the definition of the direct correlation function as a second derivative of free energy with respect to the density. We use this definition and the definition of the weighting function, then we minimize the grand potential with respect to the density to get the Euler Lagrange equation and we obtain an integral equation to find the inhomogeneous density profile. The obtained density profile as a function of the distance from the wall, for different bulk density is plotted in three dimensions. We also calculate the pressure and compare it with the Carnahan-starling results, and finally we obtained the surface tension at liquid-solid interface and compared it with the results of Monte Carlo simulation.
Yu, Min; Doak, Peter; Tamblyn, Isaac; Neaton, Jeffrey B
2013-05-16
Functional hybrid interfaces between organic molecules and semiconductors are central to many emerging information and solar energy conversion technologies. Here we demonstrate a general, empirical parameter-free approach for computing and understanding frontier orbital energies - or redox levels - of a broad class of covalently bonded organic-semiconductor surfaces. We develop this framework in the context of specific density functional theory (DFT) and many-body perturbation theory calculations, within the GW approximation, of an exemplar interface, thiophene-functionalized silicon (111). Through detailed calculations taking into account structural and binding energetics of mixed-monolayers consisting of both covalently attached thiophene and hydrogen, chlorine, methyl, and other passivating groups, we quantify the impact of coverage, nonlocal polarization, and interface dipole effects on the alignment of the thiophene frontier orbital energies with the silicon band edges. For thiophene adsorbate frontier orbital energies, we observe significant corrections to standard DFT (∼1 eV), including large nonlocal electrostatic polarization effects (∼1.6 eV). Importantly, both results can be rationalized from knowledge of the electronic structure of the isolated thiophene molecule and silicon substrate systems. Silicon band edge energies are predicted to vary by more than 2.5 eV, while molecular orbital energies stay similar, with the different functional groups studied, suggesting the prospect of tuning energy alignment over a wide range for photoelectrochemistry and other applications.
Kayen, Robert E.; Carkin, Brad A.; Corbett, Skye C.
2017-10-19
Vertical one-dimensional shear wave velocity (VS) profiles are presented for strong-motion sites in Arizona for a suite of stations surrounding the Palo Verde Nuclear Generating Station. The purpose of the study is to determine the detailed site velocity profile, the average velocity in the upper 30 meters of the profile (VS30), the average velocity for the entire profile (VSZ), and the National Earthquake Hazards Reduction Program (NEHRP) site classification. The VS profiles are estimated using a non-invasive continuous-sine-wave method for gathering the dispersion characteristics of surface waves. Shear wave velocity profiles were inverted from the averaged dispersion curves using three independent methods for comparison, and the root-mean-square combined coefficient of variation (COV) of the dispersion and inversion calculations are estimated for each site.
Hwang, Bohyun; Kwon, Hyunguk; Ko, Jeonghyun; Kim, Byung-Kook; Han, Jeong Woo
2018-01-01
Sulfur compounds in fuels deactivate the surface of anode materials in solid oxide fuel cells (SOFCs), which adversely affect the long-term durability. To solve this issue, it is important to design new SOFC anode materials with high sulfur tolerance. Unfortunately, it is difficult to completely replace the traditional Ni anode owing to its outstanding reactivity with low cost. As an alternative, alloying Ni with transition metals is a practical strategy to enhance the sulfur resistance while taking advantage of Ni metal. Therefore, in this study, we examined the effects of transition metal (Cu, Rh, Pd, Ag, Pt, and Au) doping into a Ni catalyst on not only the adsorption of H2S, HS, S, and H but also H2S decomposition using density functional theory (DFT) calculations. The dopant metals were selected rationally by considering the stability of the Ni-based binary alloys. The interactions between sulfur atoms produced by H2S dissociation and the surface are weakened by the dopant metals at the topmost layer. In addition, the findings show that H2S dissociation can be suppressed by doping transition metals. It turns out that these effects are maximized in the Au-doped Ni catalyst. Our DFT results will provide useful insights into the design of sulfur-tolerant SOFC anode materials.
Theory of hyperbolic stratified nanostructures for surface-enhanced Raman scattering
Wong, Herman M. K.; Dezfouli, Mohsen Kamandar; Axelrod, Simon; Hughes, Stephen; Helmy, Amr S.
2017-11-01
We theoretically investigate the enhancement of surface enhanced Raman spectroscopy (SERS) using hyperbolic stratified nanostructures and compare to metal nanoresonators. The photon Green function of each nanostructure within its environment is first obtained from a semianalytical modal theory, which is used in a quantum optics formalism of the molecule-nanostructure interaction to model the SERS spectrum. An intuitive methodology is presented for calculating the single-molecule enhancement factor (SMEF), which is also able to predict known experimental SERS enhancement factors of a gold nanodimer. We elucidate the important figures-of-merit of the enhancement and explore these for different designs. We find that the use of hyperbolic stratified materials can enhance the photonic local density of states (LDOS) by close to two times in comparison to pure metal nanostructures, when both designed to work at the same operating wavelengths. However, the increased LDOS is accompanied by higher electric field concentration within the lossy hyperbolic material, which leads to increased quenching that serves to reduce the overall detected SERS enhancement in the far field. For nanoresonators with resonant localized surface plasmon wavelengths in the near-infrared, the SMEF for the hyperbolic stratified nanostructure is approximately one order of magnitude lower than the pure metal counterpart. Conversely, we show that by detecting the Raman signal using a near-field probe, hyperbolic materials can provide an improvement in SERS enhancement compared to using pure metal nanostructures when the probe is sufficiently close (<50 nm ) to the Raman active molecule at the plasmonic hotspot.
Energy Technology Data Exchange (ETDEWEB)
Mirigian, Stephen, E-mail: kschweiz@illinois.edu, E-mail: smirigian@gmail.com; Schweizer, Kenneth S., E-mail: kschweiz@illinois.edu, E-mail: smirigian@gmail.com [Departments of Materials Science and Chemistry, University of Illinois, Urbana, Illinois 61801 (United States)
2015-12-28
We have constructed a quantitative, force level, statistical mechanical theory for how confinement in free standing thin films introduces a spatial mobility gradient of the alpha relaxation time as a function of temperature, film thickness, and location in the film. The crucial idea is that relaxation speeds up due to the reduction of both near-surface barriers associated with the loss of neighbors in the local cage and the spatial cutoff and dynamical softening near the vapor interface of the spatially longer range collective elasticity cost for large amplitude hopping. These two effects are fundamentally coupled. Quantitative predictions are made for how an apparent glass temperature depends on the film thickness and experimental probe technique, the emergence of a two-step decay and mobile layers in time domain measurements, signatures of confinement in frequency-domain dielectric loss experiments, the dependence of film-averaged relaxation times and dynamic fragility on temperature and film thickness, surface diffusion, and the relationship between kinetic experiments and pseudo-thermodynamic measurements such as ellipsometry.
International Nuclear Information System (INIS)
Mirigian, Stephen; Schweizer, Kenneth S.
2015-01-01
We have constructed a quantitative, force level, statistical mechanical theory for how confinement in free standing thin films introduces a spatial mobility gradient of the alpha relaxation time as a function of temperature, film thickness, and location in the film. The crucial idea is that relaxation speeds up due to the reduction of both near-surface barriers associated with the loss of neighbors in the local cage and the spatial cutoff and dynamical softening near the vapor interface of the spatially longer range collective elasticity cost for large amplitude hopping. These two effects are fundamentally coupled. Quantitative predictions are made for how an apparent glass temperature depends on the film thickness and experimental probe technique, the emergence of a two-step decay and mobile layers in time domain measurements, signatures of confinement in frequency-domain dielectric loss experiments, the dependence of film-averaged relaxation times and dynamic fragility on temperature and film thickness, surface diffusion, and the relationship between kinetic experiments and pseudo-thermodynamic measurements such as ellipsometry
Lukowski, Michal L.
Optically pumped semiconductor vertical external cavity surface emitting lasers (VECSEL) were first demonstrated in the mid 1990's. Due to the unique design properties of extended cavity lasers VECSELs have been able to provide tunable, high-output powers while maintaining excellent beam quality. These features offer a wide range of possible applications in areas such as medicine, spectroscopy, defense, imaging, communications and entertainment. Nowadays, newly developed VECSELs, cover the spectral regions from red (600 nm) to around 5 microm. By taking the advantage of the open cavity design, the emission can be further expanded to UV or THz regions by the means of intracavity nonlinear frequency generation. The objective of this dissertation is to investigate and extend the capabilities of high-power VECSELs by utilizing novel nonlinear conversion techniques. Optically pumped VECSELs based on GaAs semiconductor heterostructures have been demonstrated to provide exceptionally high output powers covering the 900 to 1200 nm spectral region with diffraction limited beam quality. The free space cavity design allows for access to the high intracavity circulating powers where high efficiency nonlinear frequency conversions and wavelength tuning can be obtained. As an introduction, this dissertation consists of a brief history of the development of VECSELs as well as wafer design, chip fabrication and resonator cavity design for optimal frequency conversion. Specifically, the different types of laser cavities such as: linear cavity, V-shaped cavity and patented T-shaped cavity are described, since their optimization is crucial for transverse mode quality, stability, tunability and efficient frequency conversion. All types of nonlinear conversions such as second harmonic, sum frequency and difference frequency generation are discussed in extensive detail. The theoretical simulation and the development of the high-power, tunable blue and green VECSEL by the means of type I
Surface defects and chiral algebras
Energy Technology Data Exchange (ETDEWEB)
Córdova, Clay [School of Natural Sciences, Institute for Advanced Study,1 Einstein Dr, Princeton, NJ 08540 (United States); Gaiotto, Davide [Perimeter Institute for Theoretical Physics,31 Caroline St N, Waterloo, ON N2L 2Y5 (Canada); Shao, Shu-Heng [School of Natural Sciences, Institute for Advanced Study,1 Einstein Dr, Princeton, NJ 08540 (United States)
2017-05-26
We investigate superconformal surface defects in four-dimensional N=2 superconformal theories. Each such defect gives rise to a module of the associated chiral algebra and the surface defect Schur index is the character of this module. Various natural chiral algebra operations such as Drinfeld-Sokolov reduction and spectral flow can be interpreted as constructions involving four-dimensional surface defects. We compute the index of these defects in the free hypermultiplet theory and Argyres-Douglas theories, using both infrared techniques involving BPS states, as well as renormalization group flows onto Higgs branches. In each case we find perfect agreement with the predicted characters.
Elastoplastic analysis of surface cracks in pressure vessels using slip-line theory
International Nuclear Information System (INIS)
Keskinen, R.P.
1983-01-01
The paper considers the aspects of engineering application of SLF theory to long surface cracks in pressure vessels. Green's upper-bound SLF for a bend specimen with deep wedge-shaped notch of small flank angle is adopted to analyse the remaining ligament of the cracked section. The SLF involves only one unknown variable, i.e., the radius of a circular slip-line arc, which can be evaluated from the equilibrium condition across the ligament. The stress distribution across the ligament is easily computed by Hencky's theorem and the respective stress resultants produce the boundary conditions for the solution of the neighboring elastic material. The elastic solution readily yields the rotation of the crack edges, COA, and it in turn geometrically defines the applied CTOD. Comparison has proved their relation to the stress resultants identical with that following from the customary single plastic hinge model when Tresca's yield condition prevails and the tensile side plastic constraint factor of the hinge model is chosen as 1.7. The SLF approach is demonstrated for an internal circumferential surface crack subjected to thermal gradient and axial load representative of overpressurization and emergency cooling conditions of a pressure vessel. Analytical formulas relating COA and CTOD to applied loading are derived and CTOD-R curve based stable crack propagation is solved iteratively. Generic numerical results are presented for COA and CTOD under arbitrary loading combination. The risk of crack growth initiation appears to increase with the linear dimensions of the pressure vessel, but remains small for a chosen BWR application. For a long axial surface crack the approach agrees with a previous plastic hinge analysis by Ranta-Maunus et al. suggesting instability under certain combinations of thermal gradient and internal pressure. (orig./HP)
Marchisio, Andrea; Minella, Marco; Maurino, Valter; Minero, Claudio; Vione, Davide
2015-04-15
Chromophoric dissolved organic matter (CDOM) in surface waters is a photochemical source of several transient species such as CDOM triplet states ((3)CDOM*), singlet oxygen ((1)O2) and the hydroxyl radical (OH). By irradiation of lake water samples, it is shown here that the quantum yields for the formation of these transients by CDOM vary depending on the irradiation wavelength range, in the order UVB > UVA > blue. A possible explanation is that radiation at longer wavelengths is preferentially absorbed by the larger CDOM fractions, which show lesser photoactivity compared to smaller CDOM moieties. The quantum yield variations in different spectral ranges were definitely more marked for (3)CDOM* and OH compared to (1)O2. The decrease of the quantum yields with increasing wavelength has important implications for the photochemistry of surface waters, because long-wavelength radiation penetrates deeper in water columns compared to short-wavelength radiation. The average steady-state concentrations of the transients ((3)CDOM*, (1)O2 and OH) were modelled in water columns of different depths, based on the experimentally determined wavelength trends of the formation quantum yields. Important differences were found between such modelling results and those obtained in a wavelength-independent quantum yield scenario. Copyright © 2015 Elsevier Ltd. All rights reserved.
Catalytic hydrolysis of COS over CeO_2 (110) surface: A density functional theory study
International Nuclear Information System (INIS)
Song, Xin; Ning, Ping; Wang, Chi; Li, Kai; Tang, Lihong; Sun, Xin
2017-01-01
Graphical abstract: CeO_2 decreases the maximum energy barrier by 76.15 kcal/mol. H_2O plays a role as a bridge in the process of joint adsorption. Catalytic effect of CeO_2 in the hydrolysis of COS is mainly reflected on the C−O channel. - Highlights: • H_2O is easier adsorbed on the CeO_2 (110) surface than COS. • When COS and H_2O jointly adsorb on the CeO_2 (110) surface, the H_2O molecule plays a role as a bridge. • Ce−O−H bond can enhance the adsorption effect. • Catalytic effect of CeO_2 in the hydrolysis of COS is mainly reflected on the C−O channel. - Abstract: Density functional theory (DFT) calculations were performed to investigate the reaction pathways for catalytic hydrolysis of COS over CeO_2 (110) surface using Dmol"3 model. The thermodynamic stability analysis for the suggested routes of COS hydrolysis to CO_2 and H_2S was evaluated. The absolute values of adsorption energy of H_2O-CeO_2 are higher than that of COS-CeO_2. Meanwhile, the adsorption energy and geometries show that H_2O is easier adsorbed on the surface of CeO_2 (110) than COS. H_2O plays a role as a bridge in the process of joint adsorption. H_2O forms more Ce−O−H groups on the CeO_2 (110) surface. CeO_2 decreases the maximum energy barrier by 76.15 kcal/mol. The migration of H from H_2O to COS is the key for the hydrolysis reaction. C−O channel is easier to occur than C−S channel. Experimental result shows that adding of CeO_2 can increase COS removal rate and prolong the 100% COS removal rate from 180 min to 210 min. The difference between Fe_2O_3 and CeO_2 for the hydrolysis of COS is characterized in the atomic charge transfer and the formation of H−O bond and H−S bond. The transfer effect of H in H_2O to S in COS over CeO_2 decreases the energy barriers of hydrolysis reaction, and enhances the reaction activity of COS hydrolysis.
Tolosana-Delgado, R.; Soret, A.; Jorba, O.; Baldasano, J. M.; Sánchez-Arcilla, A.
2012-04-01
Meteorological models, like WRF, usually describe the earth surface characteristics by tables that are function of land-use. The roughness length (z0) is an example of such approach. However, over sea z0 is modeled by the Charnock (1955) relation, linking the surface friction velocity u*2 with the roughness length z0 of turbulent air flow, z0 = α-u2* g The Charnock coefficient α may be considered a measure of roughness. For the sea surface, WRF considers a constant roughness α = 0.0185. However, there is evidence that sea surface roughness should depend on wave energy (Donelan, 1982). Spectral wave models like WAM, model the evolution and propagation of wave energy as a function of wind, and include a richer sea surface roughness description. Coupling WRF and WAM is thus a common way to improve the sea surface roughness description of WRF. WAM is a third generation wave model, solving the equation of advection of wave energy subject to input/output terms of: wind growth, energy dissipation and resonant non-linear wave-wave interactions. Third generation models work on the spectral domain. WAM considers the Charnock coefficient α a complex yet known function of the total wind input term, which depends on the wind velocity and on the Charnock coefficient again. This is solved iteratively (Janssen et al., 1990). Coupling of meteorological and wave models through a common Charnock coefficient is operationally done in medium-range met forecasting systems (e.g., at ECMWF) though the impact of coupling for smaller domains is not yet clearly assessed (Warner et al, 2010). It is unclear to which extent the additional effort of coupling improves the local wind and wave fields, in comparison to the effects of other factors, like e.g. a better bathymetry and relief resolution, or a better circulation information which might have its influence on local-scale meteorological processes (local wind jets, local convection, daily marine wind regimes, etc.). This work, within the
Chen, Yun-Hao; Jiang, Jin-Bao; Steven, Michael D; Gong, A-Du; Li, Yi-Fan
2012-07-01
With the global climate warming, reducing greenhouse gas emissions becomes a focused problem for the world. The carbon capture and storage (CCS) techniques could mitigate CO2 into atmosphere, but there is a risk in case that the CO2 leaks from underground. The objective of this paper is to study the chlorophyll contents (SPAD value), relative water contents (RWC) and leaf spectra changing features of beetroot under CO2 leakage stress through field experiment. The result shows that the chlorophyll contents and RWC of beetroot under CO2 leakage stress become lower than the control beetroot', and the leaf reflectance increases in the 550 nm region and decreases in the 680nm region. A new vegetation index (R550/R680) was designed for identifying beetroot under CO2 leakage stress, and the result indicates that the vegetation index R550/R680 could identify the beetroots after CO2 leakage for 7 days. The index has strong sensitivity, stability and identification for monitoring the beetroots under CO2 stress. The result of this paper has very important meaning and application values for selecting spots of CCS project, monitoring and evaluating land-surface ecology under CO2 stress and monitoring the leakage spots by using remote sensing.
Gatebe, Charles K.; King, Michael D.
2016-01-01
In this paper we describe measurements of the bidirectional reflectance-distribution function (BRDF) acquired over a 30-year period (1984-2014) by the National Aeronautics and Space Administration's (NASA's) Cloud Absorption Radiometer (CAR). Our BRDF database encompasses various natural surfaces that are representative of many land cover or ecosystem types found throughout the world. CAR's unique measurement geometry allows a comparison of measurements acquired from different satellite instruments with various geometrical configurations, none of which are capable of obtaining such a complete and nearly instantaneous BRDF. This database is therefore of great value in validating many satellite sensors and assessing corrections of reflectances for angular effects. These data can also be used to evaluate the ability of analytical models to reproduce the observed directional signatures, to develop BRDF models that are suitable for sub-kilometer-scale satellite observations over both homogeneous and heterogeneous landscape types, and to test future spaceborne sensors. All of these BRDF data are publicly available and accessible in hierarchical data format (http:car.gsfc.nasa.gov/).
Energy Technology Data Exchange (ETDEWEB)
Hong, Y. [Institute of Electrostatics and Special Power, Dalian University of Technology, Dalian 116024 (China); Department of Physics and Electrical Engineering, Weinan Teachers University, Weinan 71400 (China); Lu, N. [Institute of Electrostatics and Special Power, Dalian University of Technology, Dalian 116024 (China); Pan, J. [Department of Physics and Electrical Engineering, Weinan Teachers University, Weinan 71400 (China); Li, J., E-mail: lijie@dlut.edu.cn [Institute of Electrostatics and Special Power, Dalian University of Technology, Dalian 116024 (China); Wu, Y. [Institute of Electrostatics and Special Power, Dalian University of Technology, Dalian 116024 (China)
2013-03-01
An atmospheric-pressure argon plasma jet is generated with tube-ring electrodes in surface dielectric barrier discharge by a sinusoidal excitation voltage at 8 kHz. The electrical and spectral characteristics are estimated such as conduction and displacement current, electric-field, electron temperature, rotational temperature of N{sub 2} and OH, electronic excitation temperature, and oxygen atomic density. It is found that the electric-field magnitudes in the top area of the ground electrode are higher than that in the bottom area of the power electrode, and the electron temperature along radial direction is in the range of 9.6–10.4 eV and along axial direction in the range of 4.9–10 eV. The rotational temperature of N{sub 2} obtained by comparing the simulated spectrum with the measured spectrum at the C{sup 3}Π{sub u} → B{sup 3}Π{sub g}(Δv = − 2) band transition is in the range of 342–387 K, the electronic excitation temperature determined by Boltzmann's plot method is in the range of 3188–3295 K, and the oxygen atomic density estimated by the spectral intensity ratio of atomic oxygen line λ = 844.6 nm to argon line λ = 750.4 nm is in the order of magnitude of 10{sup 16} cm{sup −3}, respectively. - Highlights: ► The conduction and displacement current are calculated by equivalent circuit diagram. ► The 2D distribution of electric-field magnitude is calculated by ElecNet software. ► The electron temperature along axial direction is in the range of 4.9–10 eV. ► The oxygen atomic density is about a magnitude of 10{sup 16} cm{sup −3}.
Directory of Open Access Journals (Sweden)
A. M. Abd-Alla
2013-01-01
Full Text Available Estimation is done to investigate the gravitational and rotational parameters effects on surface waves in fibre-reinforced thermoelastic media. The theory of generalized surface waves has been firstly developed and then it has been employed to investigate particular cases of waves, namely, Stoneley waves, Rayleigh waves, and Love waves. The analytical expressions for surface waves velocity and attenuation coefficient are obtained in the physical domain by using the harmonic vibrations and four thermoelastic theories. The wave velocity equations have been obtained in different cases. The numerical results are given for equation of coupled thermoelastic theory (C-T, Lord-Shulman theory (L-S, Green-Lindsay theory (G-L, and the linearized (G-N theory of type II. Comparison was made with the results obtained in the presence and absence of gravity, rotation, and parameters for fibre-reinforced of the material media. The results obtained are displayed by graphs to clear the phenomena physical meaning. The results indicate that the effect of gravity, rotation, relaxation times, and parameters of fibre-reinforced of the material medium is very pronounced.
DEFF Research Database (Denmark)
Andersson, Martin Peter; Hem, Caroline Piper; Schultz, Logan Nicholas
2014-01-01
broadening from macroscopic dielectric effects. We detect water adsorbed on the high surface area synthetic calcite, which permits observation of the chemistry of thin liquid films on calcite using transmission infrared spectroscopy. The combination of infrared spectroscopy and density functional theory also...... asymmetric for the coccoliths and the synthetic calcite prepared using the carbonation method. It can be very well fitted by two peaks: a narrow Lorenzian at lower frequency and a broader Gaussian at higher frequency. These two samples both have a high specific surface area. Density functional theory...
Energy Technology Data Exchange (ETDEWEB)
Buecking, N
2007-11-05
In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the
Letartre, Xavier; Blanchard, Cédric; Grillet, Christian; Jamois, Cécile; Leclercq, Jean-Louis; Viktorovitch, Pierre
2016-04-01
Surface addressable Photonic Crystal Membranes (PCM) are 1D or 2D photonic crystals formed in a slab waveguides where Bloch modes located above the light line are exploited. These modes are responsible for resonances in the reflection spectrum whose bandwidth can be adjusted at will. These resonances result from the coupling between a guided mode of the membrane and a free-space mode through the pattern of the photonic crystal. If broadband, these structures represent an ideal mirror to form compact vertical microcavity with 3D confinement of photons and polarization selectivity. Among numerous devices, low threshold VCSELs with remarkable and tunable modal properties have been demonstrated. Narrow band PCMs (or high Q resonators) have also been extensively used for surface addressable optoelectronic devices where an active material is embedded into the membrane, leading to the demonstration of low threshold surface emitting lasers, nonlinear bistables, optical traps... In this presentation, we will describe the main physical rules which govern the lifetime of photons in these resonant modes. More specifically, it will be emphasized that the Q factor of the PCM is determined, to the first order, by the integral overlap between the electromagnetic field distributions of the guided and free space modes and of the dielectric periodic perturbation which is applied to the homogeneous membrane to get the photonic crystal. It turns out that the symmetries of these distributions are of prime importance for the strength of the resonance. It will be shown that, by molding in-plane or vertical symmetries of Bloch modes, spectrally and spatially selective light absorbers or emitters can be designed. First proof of concept devices will be also presented.
Spectra of resonance surface photoionization
Energy Technology Data Exchange (ETDEWEB)
Antsiferov, V.V.; Smirnov, G.I.; Telegin, G.G. [Budker Nuclear Physics Institute, Novosibirsk (Russian Federation)
1995-09-01
The theory of nonactivated electron transfer between atoms interacting reasonantly with coherent radiation and a metal surface is developed. The spectral resonances in photoabsorption and surface photoionization are found to be related to nonlinear interference effects in the interaction between discrete atomic levels and the continuum formed by the quasi-continuous electron spectrum of a normal metal. The asymmetry in the resonance surface photoionization spectrum is shown to have a shape typical of the Fano autoionization resonances. 18 refs.
Davis, Anthony B.; Xu, Feng; Diner, David J.
2018-01-01
We demonstrate the computational advantage gained by introducing non-exponential transmission laws into radiative transfer theory for two specific situations. One is the problem of spatial integration over a large domain where the scattering particles cluster randomly in a medium uniformly filled with an absorbing gas, and only a probabilistic description of the variability is available. The increasingly important application here is passive atmospheric profiling using oxygen absorption in the visible/near-IR spectrum. The other scenario is spectral integration over a region where the absorption cross-section of a spatially uniform gas varies rapidly and widely and, moreover, there are scattering particles embedded in the gas that are distributed uniformly, or not. This comes up in many applications, O2 A-band profiling being just one instance. We bring a common framework to solve these problems both efficiently and accurately that is grounded in the recently developed theory of Generalized Radiative Transfer (GRT). In GRT, the classic exponential law of transmission is replaced by one with a slower power-law decay that accounts for the unresolved spectral or spatial variability. Analytical results are derived in the single-scattering limit that applies to optically thin aerosol layers. In spectral integration, a modest gain in accuracy is obtained. As for spatial integration of near-monochromatic radiance, we find that, although both continuum and in-band radiances are affected by moderate levels of sub-pixel variability, only extreme variability will affect in-band/continuum ratios.
Energy Technology Data Exchange (ETDEWEB)
Jerman, Ivan; Kozelj, Matjaz; Orel, Boris [National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana (Slovenia)
2010-02-15
Thickness-Insensitive Spectrally Selective (TISS) paint coatings were made of fluoropolymer resin binder (Lumiflon (LF), Asahi Glass Co., Ltd., Japan) and their water- and oil-repellent properties were obtained (contact angle: {theta}{sub water}{proportional_to}150 , {theta}{sub n-hexadecane}{proportional_to}55 ) by the addition of Polyhedral Oligomeric Silsesquioxane (POSS) characterized by amino (AP), isooctyl (IO) and perfluoro (PF) groups (i.e. AP{sub 2}IO{sub 4}PF{sub 2}) attached on the silsesquioxane cube (-SiO{sub 3/2}){sub 8}. Paint dispersions were made by modifying of black spinel pigment with trisilanol isobutyl (IB{sub 7}T{sub 7}(OH){sub 3}) POSS dispersant and with a single-capped silane isobutyltrimethoxysilane (IBTMS). Infrared and {sup 29}Si NMR spectra measurements were used for the identification of the structural characteristic of the corresponding POSS compounds. Surface free energy values of the pure cross-linked (no pigment added) LF binder which was determined from the measured contact angles for water, diiodomethane and formamide revealed the {gamma}{sup tot} value of the LF unpigmented resin with added AP{sub 2}IO{sub 4}PF{sub 2} T{sub 8} POSS was about 16.4 mN/m, which led to the {theta}{sub water}{proportional_to}110 , indicating enhancement of the hydrophobicity of the pure LF resin binder ({theta}{sub water}{proportional_to}89 ). SEM micrographs, which were used for the assessment of the TISS paint coating surface morphology confirmed the beneficial dispersive effect of IB{sub 7} T{sub 7}(OH){sub 3} dispersant as compared to the IBTMS silane. The presence of large Aluminium flake pigment and finely ground black pigment led to the formation of TISS paint coating surface, which exhibited bi-hierarchical roughness, resulting in water sliding angles of less than 10 , indicating the possible self-cleaning effect ({theta}{sub water}>150 and {theta}{sub n-hexadecane}{proportional_to}55 ). The use of POSS dispersant and POSS low surface energy
Surfacing the Iceberg of Leadership: A New Taxonomy of Leadership Concepts and Theories
Kaufman, EK; Cletzer, DA
2017-01-01
Leadership scholars have long sought to impose order on the numerous theories in leadership literature. While mid-level theories abound, no taxonomy exists to provide hierarchy and a mechanism for explaining how theories interrelate. This poster offers a new taxonomy for organizing leadership theories and concepts based on the metaphor of an iceberg. It invites leadership scholars to vet their own leadership courses and undergraduate leadership programs to determine the depth to which they ex...
Dynamics of two-phase interfaces and surface tensions: A density-functional theory perspective
Yatsyshin, Petr; Sibley, David N.; Duran-Olivencia, Miguel A.; Kalliadasis, Serafim
2016-11-01
Classical density functional theory (DFT) is a statistical mechanical framework for the description of fluids at the nanoscale, where the inhomogeneity of the fluid structure needs to be carefully accounted for. By expressing the grand free-energy of the fluid as a functional of the one-body density, DFT offers a theoretically consistent and computationally accessible way to obtain two-phase interfaces and respective interfacial tensions in a ternary solid-liquid-gas system. The dynamic version of DFT (DDFT) can be rigorously derived from the Smoluchowsky picture of the dynamics of colloidal particles in a solvent. It is generally agreed that DDFT can capture the diffusion-driven evolution of many soft-matter systems. In this context, we use DDFT to investigate the dynamic behaviour of two-phase interfaces in both equilibrium and dynamic wetting and discuss the possibility of defining a time-dependent surface tension, which still remains in debate. We acknowledge financial support from the European Research Council via Advanced Grant No. 247031 and from the Engineering and Physical Sciences Research Council of the UK via Grants No. EP/L027186 and EP/L020564.
Energy Technology Data Exchange (ETDEWEB)
Morillas, L.; Garcia, M.; Zarco-Tejada, P.; Ladron de Guevara, M.; Villagarcia, L.; Were, A.; Domingo, F.
2009-07-01
This work evaluates the possibilities for estimating stomata conductance (C) and leaf transpiration (Trf) at the ecosystem scale from radiometric indices and surface temperature. The relationships found between indices and the transpiration component of the water balance in a semiarid tussock ecosystem in SE Spain are discussed. Field data were collected from spring 2008 until winter 2009 in order to observe the annual variability of the relationships and the behaviour of spectral indices and surface temperature. (Author) 11 refs.
DEFF Research Database (Denmark)
Garcia-Pintos, Delfina; Voss, Johannes; Jensen, Anker Degn
2016-01-01
Herein we describe the C-O cleavage of phenol and cyclohexanol over Rh (111) and Rh (211) surfaces using density functional theory calculations. Our analysis is complemented by a microkinetic model of the reactions, which indicates that the C-O bond cleavage of cyclohexanol is easier than that of...
Feuz, L.; Leermakers, F.A.M.; Textor, M.; Borisov, O.V.
2008-01-01
The two-gradient version of the Scheutjens¿Fleer self-consistent field (SF-SCF) theory is employed to model the interaction between a molecular bottle brush with a polyelectrolyte backbone and neutral hydrophilic side chains and an oppositely charged surface. Our system mimics graft-copolymers with
International Nuclear Information System (INIS)
Morgen, P.
1977-10-01
The physics and chemistry of ambient gases interacting with solid surfaces are discussed. The necessary theory and experimental techniques and apparatus used are described in detail. Results are presented for two semiconductor materials, silicon and zinc oxide. (W.D.L.)
Spectral backward radiation profile
International Nuclear Information System (INIS)
Kwon, Sung Duck; Lee, Keun Hyun; Kim, Bo Ra; Yoon, Suk Soo
2004-01-01
Ultrasonic backward radiation profile is frequency-dependent when incident region has deptional gradient of acoustical properties or multi-layers. Until now, we have measured the profiles of principal frequencies of used transducers so that it was not easy to understand the change of the frequency component and spectrum of backward radiation from the profile. We tried to measure the spectral backward radiation profiles using DFP(digital filer package) Lecroy DSO. The very big changes in the shape and pattern of spectral backward radiation profiles leads to the conclusion that this new try could be very effective tool to evaluate frequency dependent surface area.
International Nuclear Information System (INIS)
Li, Xiaozhou; Yang, Tianyue; Yao, Jun; Wang, Deli; Li, Siqi; Song, Youtao; Ding, Jianhua
2015-01-01
Surface enhanced Raman spectroscopy (SERS) has been recognized as an effective tool for the analysis of tissue samples and biofluids. In this work, a total of 27 spectral parameters were chosen and compared using SERS. Four parameters with the highest prediction ability were selected for further support vector machine (SVM) analysis. As a comparison, principal component analysis (PCA) was used on the same dataset for feature extraction. SVM was used with the above two data reduction methods separately to differentiate colon cancer and the control groups. Serum taken from 52 colon cancer patients and 60 healthy volunteers were collected and tested by SERS. The accuracy for Parameter-SVM was 95.0%, the sensitivity was 96.2%, and the specificity was 95.5%, which was much higher than the results using only one parameter, while for PCA-SVM, the results are 93.3%, 92.3%, and 92.9%, respectively. These results demonstrate that the SERS analysis method can be used to identify serum differences between colon cancer patients and normal people. (letter)
Directory of Open Access Journals (Sweden)
Jakob Geipel
2014-10-01
Full Text Available Precision Farming (PF management strategies are commonly based on estimations of within-field yield potential, often derived from remotely-sensed products, e.g., Vegetation Index (VI maps. These well-established means, however, lack important information, like crop height. Combinations of VI-maps and detailed 3D Crop Surface Models (CSMs enable advanced methods for crop yield prediction. This work utilizes an Unmanned Aircraft System (UAS to capture standard RGB imagery datasets for corn grain yield prediction at three early- to mid-season growth stages. The imagery is processed into simple VI-orthoimages for crop/non-crop classification and 3D CSMs for crop height determination at different spatial resolutions. Three linear regression models are tested on their prediction ability using site-specific (i unclassified mean heights, (ii crop-classified mean heights and (iii a combination of crop-classified mean heights with according crop coverages. The models show determination coefficients \\({R}^{2}\\ of up to 0.74, whereas model (iii performs best with imagery captured at the end of stem elongation and intermediate spatial resolution (0.04m\\(\\cdot\\px\\(^{-1}\\.Following these results, combined spectral and spatial modeling, based on aerial images and CSMs, proves to be a suitable method for mid-season corn yield prediction.
Decker, J.; Crump, P.; Fricke, J.; Wenzel, H.; MaaÎ²dorf, A.; Erbert, G.; Tränkle, G.
2014-03-01
Laser systems based on spectral beam combining (SBC) of broad-area (BA) diode lasers are promising tools for material processing applications. However, the system brightness is limited by the in-plane beam param- eter product, BPP, of the BA lasers, which operate with a BPP of BPP and vertical far eld angle (95% power content), μV 95. The resulting diode lasers are fabricated as mini- bars for reduced assembly costs. Gratings are integrated into the mini-bar, with each laser stripe emitting at a different wavelength. In this way, each emitter can be directed into a single bre via low-cost dielectric filters. Distributed-feedback narrow-stripe broad-area (DFB-NBA) lasers are promising candidates for these SBC sys- tems. We review here the design process and performance achieved, showing that DFB-NBA lasers with stripe width, W = 30 μm, successfully cut of higher-order lateral modes, improving BPP. Uniform, surface-etched, 80th-order Bragg gratings are used, with weak gratings essential for high e ciency. To date, such DFB-NBA sources operate with BPP BPP is half that of a DFB-BA lasers with W = 90 um. We conclude with a review of options for further performance improvements.
Directory of Open Access Journals (Sweden)
S. Lowe
2016-09-01
Full Text Available In this study a novel framework for inverse modelling of cloud condensation nuclei (CCN spectra is developed using Köhler theory. The framework is established by using model-generated synthetic measurements as calibration data for a parametric sensitivity analysis. Assessment of the relative importance of aerosol physicochemical parameters, while accounting for bulk–surface partitioning of surface-active organic species, is carried out over a range of atmospherically relevant supersaturations. By introducing an objective function that provides a scalar metric for diagnosing the deviation of modelled CCN concentrations from synthetic observations, objective function response surfaces are presented as a function of model input parameters. Crucially, for the chosen calibration data, aerosol–CCN spectrum closure is confirmed as a well-posed inverse modelling exercise for a subset of the parameters explored herein. The response surface analysis indicates that the appointment of appropriate calibration data is particularly important. To perform an inverse aerosol–CCN closure analysis and constrain parametric uncertainties, it is shown that a high-resolution CCN spectrum definition of the calibration data is required where single-valued definitions may be expected to fail. Using Köhler theory to model CCN concentrations requires knowledge of many physicochemical parameters, some of which are difficult to measure in situ on the scale of interest and introduce a considerable amount of parametric uncertainty to model predictions. For all partitioning schemes and environments modelled, model output showed significant sensitivity to perturbations in aerosol log-normal parameters describing the accumulation mode, surface tension, organic : inorganic mass ratio, insoluble fraction, and solution ideality. Many response surfaces pertaining to these parameters contain well-defined minima and are therefore good candidates for calibration using a Monte
The organic surface of 5145 Pholus: Constraints set by scattering theory
Wilson, Peter D.; Sagan, Carl; Thompson, W. Reid
1994-01-01
No known body in the Solar System has a spectrum redder than that of object 5145 Pholus. We use Hapke scattering theory and optical constants measured in this laboratory to examine the ability of mixtures of a number of organic solids and ices to reproduce the observed spectrum and phase variation. The primary materials considered are poly-HCN, kerogen, Murchison organic extract, Titan tholin, ice tholin, and water ice. In a computer grid search of over 10 million models, we find an intraparticle mixture of 15% Titan tholin, 10% poly-HCN, and 75% water ice with 10-micrometers particles to provide an excellent fit. Replacing water ice with ammonia ice improves the fits significantly while using a pure hydrocarbon tholin, Tholin alpha, instead of Titan tholin makes only modest improvements. All acceptable fits require Titan tholin or some comparable material to provide the steep slope in the visible, and poly-HCN or some comparable material to provide strong absorption in the near-infrared. A pure Titan tholin surface with 16-micrometers particles, as well as all acceptable Pholus models, fit the present spectrophotometric data for the transplutonian object 1992 QB(sub 1). The feasibility of gas-phase chemistry to generate material like Titan tholin on such small objects is examined. An irradiated transient atmosphere arising from sublimating ices may generate at most a few centimeters of tholin over the lifetime of the Solar System, but this is insignificant compared to the expected lag deposit of primordial contaminants left behind by the sublimating ice. Irradiation of subsurface N2/CH4 or NH3/CH4 ice by cosmic rays may generate approximately 20 cm of tholin in the upper 10 m of regolith in the same time scale but the identity of this tholin to its gas-phase equivalent has not been demonstrated.
Theory for source-responsive and free-surface film modeling of unsaturated flow
Nimmo, J.R.
2010-01-01
A new model explicitly incorporates the possibility of rapid response, across significant distance, to substantial water input. It is useful for unsaturated flow processes that are not inherently diffusive, or that do not progress through a series of equilibrium states. The term source-responsive is used to mean that flow responds sensitively to changing conditions at the source of water input (e.g., rainfall, irrigation, or ponded infiltration). The domain of preferential flow can be conceptualized as laminar flow in free-surface films along the walls of pores. These films may be considered to have uniform thickness, as suggested by field evidence that preferential flow moves at an approximately uniform rate when generated by a continuous and ample water supply. An effective facial area per unit volume quantitatively characterizes the medium with respect to source-responsive flow. A flow-intensity factor dependent on conditions within the medium represents the amount of source-responsive flow at a given time and position. Laminar flow theory provides relations for the velocity and thickness of flowing source-responsive films. Combination with the Darcy-Buckingham law and the continuity equation leads to expressions for both fluxes and dynamic water contents. Where preferential flow is sometimes or always significant, the interactive combination of source-responsive and diffuse flow has the potential to improve prediction of unsaturated-zone fluxes in response to hydraulic inputs and the evolving distribution of soil moisture. Examples for which this approach is efficient and physically plausible include (i) rainstorm-generated rapid fluctuations of a deep water table and (ii) space- and time-dependent soil water content response to infiltration in a macroporous soil. ?? Soil Science Society of America.
Directory of Open Access Journals (Sweden)
Georgia S. Araujo
2017-12-01
Full Text Available The particle morphology and surface texture play a major role in influencing mechanical and hydraulic behaviors of sandy soils. This paper presents the use of digital image analysis combined with fractal theory as a tool to quantify the particle morphology and surface texture of two types of quartz sands widely used in the region of Vitória, Espírito Santo, southeast of Brazil. The two investigated sands are sampled from different locations. The purpose of this paper is to present a simple, straightforward, reliable and reproducible methodology that can identify representative sandy soil texture parameters. The test results of the soil samples of the two sands separated by sieving into six size fractions are presented and discussed. The main advantages of the adopted methodology are its simplicity, reliability of the results, and relatively low cost. The results show that sands from the coastal spit (BS have a greater degree of roundness and a smoother surface texture than river sands (RS. The values obtained in the test are statistically analyzed, and again it is confirmed that the BS sand has a slightly greater degree of sphericity than that of the RS sand. Moreover, the RS sand with rough surface texture has larger specific surface area values than the similar BS sand, which agree with the obtained roughness fractal dimensions. The consistent experimental results demonstrate that image analysis combined with fractal theory is an accurate and efficient method to quantify the differences in particle morphology and surface texture of quartz sands.
Kroes, G J; Wijzenbroek, Mark; Manson, J R
2017-12-28
Specific features of diffractive scattering of H 2 from metal surfaces can serve as fingerprints of the reactivity of the metal towards H 2 , and in principle theory-experiment comparisons for molecular diffraction can help with the validation of semi-empirical functionals fitted to experiments of sticking of H 2 on metals. However, a recent comparison of calculated and Debye-Waller (DW) extrapolated experimental diffraction probabilities, in which the theory was done on the basis of a potential energy surface (PES) accurately describing sticking to Ru(0001), showed substantial discrepancies, with theoretical and experimental probabilities differing by factors of 2 and 3. We demonstrate that assuming a particular amount of random static disorder to be present in the positions of the surface atoms, which can be characterized through a single parameter, removes most of the discrepancies between experiment and theory. Further improvement might be achievable by improving the accuracy of the DW extrapolation, the model of the H 2 rotational state distribution in the experimental beams, and by fine-tuning the PES. However, the question of whether the DW model is applicable to attenuation of diffractive scattering in the presence of a sizable van der Waals well (depth ≈ 50 meV) should also receive attention, in addition to the question of whether the amount of static surface disorder effectively assumed in the modeling by us could have been present in the experiments.
International Nuclear Information System (INIS)
Le Kim Long; Phung Manh Quan; Tran Thi Thanh Van
2012-01-01
Density functional theory (DFT) is used to investigate properties of TiO 2 (110) surface with defects and metal-doped TiO 2 . The results of our calculations of structure of TiO 2 surface have been shown in good agreement with those of experiments and other ab-initio calculations. The differences of band structure between TiO 2 (110) and TiO 2 surface defected show that visible light can excite surface with defects easily. We also investigate density of states (DOS) of metal-doped surface (Li, Ca, Sc, V, Mo, Mn, Fe, Co, Ni) and find that the Mo-doped surface has very small band gap (∼ 0 eV). This surface may have higher photo-chemical activity in visible light. (author)
Merrett, Craig G.
-partial differential equations. The spatial component of the governing equations is eliminated using a series expansion of basis functions and by applying Galerkin's method. The number of terms in the series expansion affects the convergence of the spatial component, and convergence is best determined by the von Koch rules that previously appeared for column buckling problems. After elimination of the spatial component, an ordinary integral-differential equation in time remains. The dynamic stability of elastic and viscoelastic problems is assessed using the determinant of the governing system of equations and the time component of the solution in the form exp (lambda t). The determinant is in terms of lambda where the values of lambda are the latent roots of the aero-servo-viscoelastic system. The real component of lambda dictates the stability of the system. If all the real components are negative, the system is stable. If at least one real component is zero and all others are negative, the system is neutrally stable. If one or more real components are positive, the system is unstable. In aero-servo-viscoelasticity, the neutrally stable condition is termed flutter. For an aero-servo-viscoelastic lifting surface, the unstable condition is historically termed torsional divergence. The more general aero-servo-viscoelastic theory has produced a number of important results, enumerated in the following list: 1. Subsonic panel flutter can occur before panel instability. This result overturned a long held assumption in aeroelasticity, and was produced by the novel application of the von Koch rules for convergence. Further, experimental results from the 1950s by the Air Force were retrieved to provide additional proof. 2. An expanded definition for flutter of a lifting surface. The legacy definition is that flutter is the first occurrence of simple harmonic motion of a structure, and the flight velocity at which this motion occurs is taken as the flutter speed. The expanded definition
Jeon, Jonggu; Lim, Joon Hyung; Kim, Seongheun; Kim, Heejae; Cho, Minhaeng
2015-05-28
A time series of kinetic energies (KE) from classical molecular dynamics (MD) simulation contains fundamental information on system dynamics. It can also be analyzed in the frequency domain through Fourier transformation (FT) of velocity correlation functions, providing energy content of different spectral regions. By limiting the FT time span, we have previously shown that spectral resolution of KE evolution is possible in the nonequilibrium situations [Jeon and Cho, J. Chem. Phys. 2011, 135, 214504]. In this paper, we refine the method by employing the concept of instantaneous power spectra, extending it to reflect an instantaneous time-correlation of velocities with those in the future as well as with those in the past, and present a new method to obtain the instantaneous spectral density of KE (iKESD). This approach enables the simultaneous spectral and temporal resolution of KE with unlimited time precision. We discuss the formal and novel properties of the new iKESD approaches and how to optimize computational methods and determine parameters for practical applications. The method is specifically applied to the nonequilibrium MD simulation of vibrational relaxation of the OD stretch mode in a hydrated HOD molecule by employing a hybrid quantum mechanical/molecular mechanical (QM/MM) potential. We directly compare the computational results with the OD band population relaxation time profiles extracted from the IR pump-probe measurements for 5% HOD in water. The calculated iKESD yields the OD bond relaxation time scale ∼30% larger than the experimental value, and this decay is largely frequency-independent if the classical anharmonicity is accounted for. From the integrated iKESD over intra- and intermolecular bands, the major energy transfer pathways were found to involve the HOD bending mode in the subps range, then the internal modes of the solvent until 5 ps after excitation, and eventually the solvent intermolecular modes. Also, strong hydrogen
International Nuclear Information System (INIS)
Li Zengyong; Tam, Eric W C; Kwan, Maggie P C; Mak, Arthur F T; Lo, Samuel C L; Leung, Mason C P
2006-01-01
The objective of this study is to assess the effect of prolonged surface compression on the skin blood flowmotion in rats using spectral analysis based on wavelets transform of the periodic oscillations of the cutaneous laser Doppler flowmetry (LDF) signal. An external pressure of 13.3 kPa (100 mmHg) was applied to the trochanter area and the distal lateral tibia of Sprague-Dawley rats via two specifically designed pneumatic indentors. The loading duration was 6 hours/day for 4 consecutive days. Five frequency intervals were identified (0.01-0.04 Hz, 0.04-0.15 Hz, 0.15-0.4 Hz, 0.4-2 Hz and 2-5 Hz) corresponding to endothelial related metabolic, neurogenic, myogenic, respiratory and cardiac origins. The absolute amplitude of oscillations of each particular frequency interval and the normalized amplitude were calculated for quantitative assessments. The results showed that (1) tissue compression following the above schedule induced significant decrease in the normalized amplitude in the frequency interval of 0.01-0.04 Hz both in the trochanter area (p < 0.001) and tibialis area (p = 0.023) (2) prolonged compression induced significant increase in the absolute amplitude (p = 0.004 for the trochanter area and p = 0.017 for the tibialis area) but significant decrease in the normalized amplitude (p = 0.023 for the trochanter area and p = 0.026 for the tibialis area) in the frequency interval of 0.15-0.4 Hz, and (3) at the tibialis area, the flowmotion amplitude (frequency interval 0.15-0.4 Hz) measured prior to the daily tissue compression schedule was found to be significantly higher on day 4 than the measurements obtained on day 1. However, this finding was not observed at the trochanter area. Our results suggested that prolonged compression might induce endothelial damage and affect the endothelial related metabolic activities
Energy Technology Data Exchange (ETDEWEB)
Li Zengyong [Department of Health Technology and Informatics, Hong Kong Polytechnic University, Kowloon, Hong Kong (China); Tam, Eric W C [Department of Health Technology and Informatics, Hong Kong Polytechnic University, Kowloon, Hong Kong (China); Kwan, Maggie P C [Department of Health Technology and Informatics, Hong Kong Polytechnic University, Kowloon, Hong Kong (China); Mak, Arthur F T [Department of Health Technology and Informatics, Hong Kong Polytechnic University, Kowloon, Hong Kong (China); Lo, Samuel C L [Department of Applied Biology and Chemical Technology, Hong Kong Polytechnic University, Kowloon, Hong Kong (China); Leung, Mason C P [Department of Rehabilitation Sciences, Hong Kong Polytechnic University, Kowloon, Hong Kong (China)
2006-05-21
The objective of this study is to assess the effect of prolonged surface compression on the skin blood flowmotion in rats using spectral analysis based on wavelets transform of the periodic oscillations of the cutaneous laser Doppler flowmetry (LDF) signal. An external pressure of 13.3 kPa (100 mmHg) was applied to the trochanter area and the distal lateral tibia of Sprague-Dawley rats via two specifically designed pneumatic indentors. The loading duration was 6 hours/day for 4 consecutive days. Five frequency intervals were identified (0.01-0.04 Hz, 0.04-0.15 Hz, 0.15-0.4 Hz, 0.4-2 Hz and 2-5 Hz) corresponding to endothelial related metabolic, neurogenic, myogenic, respiratory and cardiac origins. The absolute amplitude of oscillations of each particular frequency interval and the normalized amplitude were calculated for quantitative assessments. The results showed that (1) tissue compression following the above schedule induced significant decrease in the normalized amplitude in the frequency interval of 0.01-0.04 Hz both in the trochanter area (p < 0.001) and tibialis area (p = 0.023) (2) prolonged compression induced significant increase in the absolute amplitude (p = 0.004 for the trochanter area and p = 0.017 for the tibialis area) but significant decrease in the normalized amplitude (p = 0.023 for the trochanter area and p = 0.026 for the tibialis area) in the frequency interval of 0.15-0.4 Hz, and (3) at the tibialis area, the flowmotion amplitude (frequency interval 0.15-0.4 Hz) measured prior to the daily tissue compression schedule was found to be significantly higher on day 4 than the measurements obtained on day 1. However, this finding was not observed at the trochanter area. Our results suggested that prolonged compression might induce endothelial damage and affect the endothelial related metabolic activities.
Energy Technology Data Exchange (ETDEWEB)
Han, Zongying [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); Union Research Center of Fuel Cell, School of Chemical and Environmental Engineering, China University of Mining and Technology, Beijing 100083 (China); Chen, Haipeng [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); College of Mechanical and Electronic Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); Zhou, Shixue, E-mail: zhoushixue66@163.com [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); College of Mechanical and Electronic Engineering, Shandong University of Science and Technology, Qingdao 266590 (China)
2017-02-01
Highlights: • Clarify the effect of vacancy defect on H{sub 2} dissociation on Mg (0001) surface. • Demonstrate the effects of vacancy defect on H atom diffusion. • Reveal the minimum energy diffusion path of H atom from magnesium surface into bulk. - Abstract: First-principles calculations with the density functional theory (DFT) have been carried out to study dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces. Results show that energy barriers of 1.42 eV and 1.28 eV require to be overcome for H{sub 2} dissociation on defect-free and vacancy defective Mg (0001) surfaces respectively, indicating that reactivity of Mg (0001) surface is moderately increased due to vacancy defect. Besides, the existence of vacancy defect changes the preferential H atom diffusion entrance to the subsurface and reduces the diffusion energy barrier. An interesting remark is that the minimum energy diffusion path of H atom from magnesium surface into bulk is a spiral channel formed by staggered octahedral and tetrahedral interstitials. The diffusion barriers computed for H atom penetration from the surface into inner-layers are all less than 0.70 eV, which is much smaller than the activation energy for H{sub 2} dissociation on the Mg (0001) surface. This suggests that H{sub 2} dissociation is more likely than H diffusion to be rate-limiting step for magnesium hydrogenation.
Sun, Tao; Wang, Yun; Zhang, Haimin; Liu, Porun; Zhao, Huijun
2015-09-15
Anatase TiO2 (001) surfaces have attracted great interest for photo-degradation of organic species recently due to their high reactivity. In this work, adsorption properties and oxidation mechanisms of oxalic acid on the anatase TiO2 (001) surface have been theoretically investigated using the first-principles density functional theory. Various possible adsorption configurations are considered by diversifying the connectivity of carboxylic groups with the surface. It is found that the adsorption of oxalic acid on the anatase (001) surface prefer the dissociative states. A novel double-bidentate configuration has been found due to the structural match between oxalic acid and the (001) surface. More charge is transferred from the adsorbed oxalic acid to the surface with the double-bidentate configuration when comparing with other adsorption structures. Thus, there is a positive correlation relationship between the transferred charge amount and the interfacial bond numbers when oxalic acid adsorbs on the anatase TiO2 (001) surface. The adsorption energies with dispersion corrections have demonstrated that the van der Waals interactions play an important role in the adsorption, especially when adsorbates are close to the surface. Copyright © 2015 Elsevier Inc. All rights reserved.
Efficient Hybrid-Spectral Model for Fully Nonlinear Numerical Wave Tank
DEFF Research Database (Denmark)
Christiansen, Torben; Bingham, Harry B.; Engsig-Karup, Allan Peter
2013-01-01
A new hybrid-spectral solution strategy is proposed for the simulation of the fully nonlinear free surface equations based on potential flow theory. A Fourier collocation method is adopted horisontally for the discretization of the free surface equations. This is combined with a modal Chebyshev Tau...... method in the vertical for the discretization of the Laplace equation in the fluid domain, which yields a sparse and spectrally accurate Dirichletto-Neumann operator. The Laplace problem is solved with an efficient Defect Correction method preconditioned with a spectral discretization of the linearised...... wave problem, ensuring fast convergence and optimal scaling with the problem size. Preliminary results for very nonlinear waves show expected convergence rates and a clear advantage of using spectral schemes....
Path-integral theory of the scattering of 4He atoms at the surface of liquid 4He
International Nuclear Information System (INIS)
Swanson, D.R.; Edwards, D.O.
1988-01-01
The path-integral theory of the scattering of a 4 He atom near the free surface of liquid 4 He, which was originally formulated by Echenique and Pendry, has been recalculated with use of a physically realistic static potential and atom-ripplon interaction outside the liquid. The static potential and atom-ripplon interaction are based on the variational calculation of Edwards and Fatouros. An important assumption in the path-integral theory is the ''impulse approximation'': that the motion of the scattered atom is very fast compared with the motion of the surface due to ripplons. This is found to be true only for ripplons with wave vectors smaller than q/sub m/∼0.2 A/sup -1/. If ripplons above q/sub m/ made an important contribution to the scattering of the atom there would be a substantial dependence of the elastic reflection coefficient on the angle of incidence of the atom. Since this is not observed experimentally, it is argued that ripplons above q/sub m/ give a negligible effect and should be excluded from the calculation. With this modification the theory gives a good fit to the experimental reflection coefficient as a function of the momentum and angle of incidence of the atom. The new version of the theory indicates that there is a substantial probability that an atom may reach the surface of the liquid without exciting any ripplons. The theory is not valid when the atom enters the liquid but analysis of the experiments shows that, once inside the liquid, the atom has a negligible chance of being scattered out again
International Nuclear Information System (INIS)
Nkoma, J.S.
1982-08-01
A quantum-mechanical theory for the inelastic scattering of slow electrons (ISSE) by surface excitations is developed within the half-space model. The process of transmission of incident electrons into the crystal is described by the homogeneous Schroedinger equation, while the scattering process inside the crystal is described by an inhomogeneous Schroedinger equation. The scattering cross-section for ISSE by surface excitations is derived and is found to be small since it is dependent on an inverse sum of wavevectors which is large. It is also dependent on the fluctuations in the scattering potential. (author)
Santen, van R.A.; Boersma, M.A.M.
1974-01-01
The regular solution model is used to compute the surface enrichment in the (111)- and (100)-faces of silver-gold alloys. Surface enrichment by silver is predicted to increase if the surface plane becomes less saturated and decreases if one raises the temperature. The possible implications of these
Lan, C. E.; Lamar, J. E.
1977-01-01
A logarithmic-singularity correction factor is derived for use in kernel function methods associated with Multhopp's subsonic lifting-surface theory. Because of the form of the factor, a relation was formulated between the numbers of chordwise and spanwise control points needed for good accuracy. This formulation is developed and discussed. Numerical results are given to show the improvement of the computation with the new correction factor.
Energy Technology Data Exchange (ETDEWEB)
Wanninger, Andreas; Ceuca, Sabin Cristian; Macian-Juan, Rafael [Technische Univ. Muenchen, Garching (Germany). Dept. of Nuclear Engineering
2013-07-01
Different approaches for the calculation of Direct Contact Condensation (DCC) using Heat Transfer Coefficients (HTC) based on the Surface Renewal Theory (SRT) are tested using the CFD simulation tool ANSYS CFX. The present work constitutes a preliminary study of the flow patterns and conditions observed using different HTC models. A complex 3D flow pattern will be observed in the CFD simulations as well as a strong coupling between the condensation rate and the two-phase flow dynamics. (orig.)
Directory of Open Access Journals (Sweden)
Eduard Kraus
2017-01-01
Full Text Available The existing wetting methods for the determination of acid-base properties on solid surfaces are discussed. Striving for a better understanding of the adhesive polymer interactions in adhesively joined polymers, the methods of Berger and van Oss-Chaudhury-Good were found as the most suitable methods for the investigation of wetting on solid polymer surfaces. Methods of nonlinear systems by Della Volpe and Siboni were adapted and evaluated on plastic surfaces. In the context of these investigations various data of the surface free energy as well as its components have been identified for a number of polymer surfaces by application of spatial equation solutions.
The theory of development of surface morphology by sputter erosion processes
International Nuclear Information System (INIS)
Carter, G.; Nobes, M.J.
1984-01-01
When a surface is bombarded by an energetic ion flux a rich variety of surface structures are observed to develop at the atomic, microscopic and macroscopic scales. Such structures include elevated, with respect to the surrounding surface, features such as mesas or plateaux, ridges, cones and pyramids and depressed features such as etch pits and cavities. These elementary features may be isolated or in profusion and frequently repetitive patterns of coordinated pyramidal structures, etch pits, surface ledges or facets and ripple or wave-like structures occur. The majority of the features arise rather directly from the erosion action of the sputtering process, particularly from differential erosion processes at different surface localities. The authors outline a general approach to sputter erosion induced surface morphology development based on the concept of the surface as an advancing wave. (Auth.)
Energy Technology Data Exchange (ETDEWEB)
Shields, Ashley E. [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Santos-Carballal, David [School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT (United Kingdom); Leeuw, Nora H. de, E-mail: DeLeeuwN@Cardiff.ac.uk [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT (United Kingdom)
2016-05-15
Thorium dioxide is of significant research interest for its use as a nuclear fuel, particularly as part of mixed oxide fuels. We present the results of a density functional theory (DFT) study of uranium-substituted thorium dioxide, where we found that increasing levels of uranium substitution increases the covalent nature of the bonding in the bulk ThO{sub 2} crystal. Three low Miller index surfaces have been simulated and we propose the Wulff morphology for a ThO{sub 2} particle and STM images for the (100), (110), and (111) surfaces studied in this work. We have also calculated the adsorption of a uranium atom and the U adatom is found to absorb strongly on all three surfaces, with particular preference for the less stable (100) and (110) surfaces, thus providing a route to the incorporation of uranium into a growing thoria particle. - Highlights: • Uranium substitution in ThO{sub 2} is found to increase the covalent nature of the ionic bonding. • The (111), (110), and (100) surfaces of ThO{sub 2} are studied and the particle morphology is proposed. • STM images of the (111), (110), and (100) surfaces of ThO{sub 2} are simulated. • Uranium adsorption on the major surfaces of ThO{sub 2} is studied.
Zhang, Xiaoxing; Chen, Qinchuan; Tang, Ju; Hu, Weihua; Zhang, Jinbin
2014-01-01
The detection of partial discharge by analyzing the components of SF6 gas in gas-insulated switchgears is important to the diagnosis and assessment of the operational state of power equipment. A gas sensor based on anatase TiO2 is used to detect decomposed gases in SF6. In this paper, first-principle density functional theory calculations are adopted to analyze the adsorption of SO2, SOF2, and SO2F2, the primary decomposition by-products of SF6 under partial discharge, on anatase (101) and (001) surfaces. Simulation results show that the perfect anatase (001) surface has a stronger interaction with the three gases than that of anatase (101), and both surfaces are more sensitive and selective to SO2 than to SOF2 and SO2F2. The selection of a defect surface to SO2, SOF2, and SO2F2 differs from that of a perfect surface. This theoretical result is corroborated by the sensing experiment using a TiO2 nanotube array (TNTA) gas sensor. The calculated values are analyzed to explain the results of the Pt-doped TNTA gas sensor sensing experiment. The results imply that the deposited Pt nanoparticles on the surface increase the active sites of the surface and the gas molecules may decompose upon adsorption on the active sites. PMID:24755845
Saka, Takashi
2016-05-01
The dynamical theory for perfect crystals in the Laue case was reformulated using the Riemann surface, as used in complex analysis. In the two-beam approximation, each branch of the dispersion surface is specified by one sheet of the Riemann surface. The characteristic features of the dispersion surface are analytically revealed using four parameters, which are the real and imaginary parts of two quantities specifying the degree of departure from the exact Bragg condition and the reflection strength. By representing these parameters on complex planes, these characteristics can be graphically depicted on the Riemann surface. In the conventional case, the absorption is small and the real part of the reflection strength is large, so the formulation is the same as the traditional analysis. However, when the real part of the reflection strength is small or zero, the two branches of the dispersion surface cross, and the dispersion relationship becomes similar to that of the Bragg case. This is because the geometrical relationships among the parameters are similar in both cases. The present analytical method is generally applicable, irrespective of the magnitudes of the parameters. Furthermore, the present method analytically revealed many characteristic features of the dispersion surface and will be quite instructive for further numerical calculations of rocking curves.
Spectral methods. Fundamentals in single domains
International Nuclear Information System (INIS)
Canuto, C.
2006-01-01
Since the publication of ''Spectral Methods in Fluid Dynamics'' 1988, spectral methods have become firmly established as a mainstream tool for scientific and engineering computation. The authors of that book have incorporated into this new edition the many improvements in the algorithms and the theory of spectral methods that have been made since then. This latest book retains the tight integration between the theoretical and practical aspects of spectral methods, and the chapters are enhanced with material on the Galerkin with numerical integration version of spectral methods. The discussion of direct and iterative solution methods is also greatly expanded. (orig.)
On surface states and star-subalgebras in string field theory
Energy Technology Data Exchange (ETDEWEB)
Fuchs, Ehud [Max Planck Insitut fuer Gravitationsphysik, Albert Einstein Institut, 14476 Golm (Germany); Kroyter, Michael [School of Physics and Astronomy, Raymond and Beverly Sackler Faculty of Exact Sciences, Tel Aviv University, Ramat Aviv, 69978 (Israel)]. E-mail: mikroyt@post.tau.ac.il
2004-10-01
We elaborate on the relations between surface states and squeezed states. First, we investigate two different criteria for determining whether a matter sector squeezed state is also a surface state and show that the two criteria are equivalent. Then, we derive similar criteria for the ghost sector. Next, we refine the criterion for determining whether a surface state is in H{sub k}{sup 2}, the subalgebra of squeezed states obeying [S,K{sub 1}{sup 2}]=0. This enables us to find all the surface states of the H{sub k}{sup 2} subalgebra, and show that it consists only of wedge states and (hybrid) butterflies. Finally, we investigate generalizations of this criterion and find an infinite family of surface states subalgebras, whose surfaces are described using a 'generalized Schwarz-Christoffel' mapping. (author)
A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3 Surfaces
Directory of Open Access Journals (Sweden)
Nelson Y. Dzade
2014-02-01
Full Text Available The reactivity of mineral surfaces in the fundamental processes of adsorption, dissolution or growth, and electron transfer is directly tied to their atomic structure. However, unraveling the relationship between the atomic surface structure and other physical and chemical properties of complex metal oxides is challenging due to the mixed ionic and covalent bonding that can occur in these minerals. Nonetheless, with the rapid increase in computer processing speed and memory, computer simulations using different theoretical techniques can now probe the nature of matter at both the atomic and sub-atomic levels and are rapidly becoming an effective and quantitatively accurate method for successfully predicting structures, properties and processes occurring at mineral surfaces. In this study, we have used Density Functional Theory calculations to study the adsorption of benzene on hematite (α-Fe2O3 surfaces. The strong electron correlation effects of the Fe 3d-electrons in α-Fe2O3 were described by a Hubbard-type on-site Coulomb repulsion (the DFT+U approach, which was found to provide an accurate description of the electronic and magnetic properties of hematite. For the adsorption of benzene on the hematite surfaces, we show that the adsorption geometries parallel to the surface are energetically more stable than the vertical ones. The benzene molecule interacts with the hematite surfaces through π-bonding in the parallel adsorption geometries and through weak hydrogen bonds in the vertical geometries. Van der Waals interactions are found to play a significant role in stabilizing the absorbed benzene molecule. Analyses of the electronic structures reveal that upon benzene adsorption, the conduction band edge of the surface atoms is shifted towards the valence bands, thereby considerably reducing the band gap and the magnetic moments of the surface Fe atoms.
Processes of H{sub 2} adsorption on Fe(1 1 0) surface: A density functional theory study
Energy Technology Data Exchange (ETDEWEB)
Xie, Weiwei; Peng, Liang; Peng, Daoling [Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, South China Normal University, Guangzhou 510006 (China); Gu, Feng Long, E-mail: gu@scnu.edu.cn [Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, South China Normal University, Guangzhou 510006 (China); Liu, Jun [Material Design and Simulation Technology Co. Ltd., Room 1716, V-Faction, 10 Vanke, 2 Ring Road of North Section, Chengdu (China)
2014-03-01
Highlights: • The hydrogen coverages for H{sub 2} adsorption on Fe(1 1 0) surface ranging from 0.125 to 1.000 are prepared by using different surface supercells. • With the reduction of coverage, the average iron atomic energy is increased and the adsorption energy is decreased, leading to the system more stable; while coverage has little effect on the Fe(1 1 0) surface structure and the hydrogen adsorption process. • The most stable absorption site is found to be the on-top site. • DFT calculations show that it is a weak adsorption and the adsorption energy barriers under 4.4 kcal/mol. • The final state is H{sub 2} molecule dissociated into two hydrogen atoms interacting with surface iron atoms to form stable Fe-H bonds. - Abstract: Processes of H{sub 2} adsorption on Fe(1 1 0) surface have been studied by the density functional theory, properties such as surface structure, adsorption position, and adsorption energies are discussed as well. To investigate the atomic geometries and stability under different hydrogen coverages for this adsorption, the hydrogen coverages ranging from 0.125 to 1.000 are prepared by using different surface supercells. It is found that with the reduction of coverage, the average iron atomic energy and the adsorption energy are increased, leading to the system more stable; while coverage has little effect on the Fe(1 1 0) surface structure and the hydrogen adsorption process. The most stable absorption site is found to be the on-top site. Our calculations show that it is a weak adsorption and the adsorption energy barriers under 4.4 kcal/mol. The final state is H{sub 2} molecule dissociated into two hydrogen atoms and interacting with surface iron atoms to form stable Fe-H bonds.
Adsorption and dissociation of H2O on Al(1 1 1) surface by density functional theory calculation
International Nuclear Information System (INIS)
Guo, F.Y.; Long, C.G.; Zhang, J.; Zhang, Z.; Liu, C.H.; Yu, K.
2015-01-01
Highlights: • O 2 on Al(1 1 1) surface can spontaneously dissociate, but H 2 O can not. • H 2 O, OH and H on top sites are favorable on Al(1 1 1) surface. • O on the hollow (fcc) site is preferred. • O which plays a key role in the dissociate reaction of H 2 O. - Abstract: Using the first-principles calculations method based on the density functional theory, we systematically study the adsorption behavior of a single molecular H 2 O on a clean and a pre-adsorbed O atom Al(1 1 1) surface, and also its corresponding dissociation reactions. The equilibrium configuration on top, bridge, and hollow (fcc and hcp) site were determined by relaxation of the system relaxation. The adsorptions of H 2 O, OH and H on top sites are favorable on the Al(1 1 1) surface, while that of O on the hollow (fcc) site is preferred. The results show that the hydrogen atom dissociating from H 2 O needs a 248.32 kJ/mol of energy on clean Al(1 1 1) surface, while the dissociating energy decreases to 128.53 kJ/mol with the aid of the O absorption. On the other hand, these phenomena indicate that the dehydrogenated reaction energy barrier of the pre-adsorbed O on metal surface is lower than that of on a clean one, because O can promote the dehydrogenation of H 2 O
Low-energy electron diffraction experiment, theory and surface structure determination
Hove, Michel A; Chan, Chi-Ming
1986-01-01
Surface crystallography plays the same fundamental role in surface science which bulk crystallography has played so successfully in solid-state physics and chemistry. The atomic-scale structure is one of the most important aspects in the understanding of the behavior of surfaces in such widely diverse fields as heterogeneous catalysis, microelectronics, adhesion, lubrication, cor rosion, coatings, and solid-solid and solid-liquid interfaces. Low-Energy Electron Diffraction or LEED has become the prime tech nique used to determine atomic locations at surfaces. On one hand, LEED has yielded the most numerous and complete structural results to date (almost 200 structures), while on the other, LEED has been regarded as the "technique to beat" by a variety of other surface crystallographic methods, such as photoemission, SEXAFS, ion scattering and atomic diffraction. Although these other approaches have had impressive successes, LEED has remained the most productive technique and has shown the most versatility...
Surface effects on static bending of nanowires based on non-local elasticity theory
Directory of Open Access Journals (Sweden)
Quan Wu
2015-10-01
Full Text Available The surface elasticity and non-local elasticity effects on the elastic behavior of statically bent nanowires are investigated in the present investigation. Explicit solutions are presented to evaluate the surface stress and non-local elasticity effects with various boundary conditions. Compared with the classical Euler beam, a nanowire with surface stress and/or non-local elasticity can be either stiffer or less stiff, depending on the boundary conditions. The concept of surface non-local elasticity was proposed and its physical interpretation discussed to explain the combined effect of surface elasticity and non-local elasticity. The effect of the nanowire size on its elastic bending behavior was investigated. The results obtained herein are helpful to characterize mechanical properties of nanowires and aid nanowire-based devices design.
Application of high Tc superconductors as frequency selective surfaces: Experiment and theory
International Nuclear Information System (INIS)
Dawei Zhang; Yahya Rahmat-Samii; Fetterman, H.R.
1993-01-01
YBa 2 Cu 3 O 7-x and Tl 2 CaBa 2 Cu 2 O 8 high temperature superconducting thin films were utilized to fabricate frequency selective surfaces (FSS) at millimeter-wave frequencies (75--110 GHz). An analytical/numerical model was applied, using a Floquet expansion and the Method of Moments, to analyze bandstop superconducting frequency selective surfaces. Experimental results were compared with the model, and showed a good agreement with resonant frequency prediction with an accuracy of better than 1%. The use of the superconducting frequency selective surfaces as quasi-optical millimeter-wave bandpass filters was also demonstrated
Spectral ansatz in quantum electrodynamics
International Nuclear Information System (INIS)
Atkinson, D.; Slim, H.A.
1979-01-01
An ansatz of Delbourgo and Salam for the spectral representation of the vertex function in quantum electrodynamics. The Ward-Takahashi identity is respected, and the electron propagator does not have a ghost. The infra-red and ultraviolet behaviours of the electron propagator in this theory are considered, and a rigorous existence theorem for the propagator in the Yennie gauge is presented
Jain, Shekhar; Ginzburg, Valeriy V; Jog, Prasanna; Weinhold, Jeffrey; Srivastava, Rakesh; Chapman, Walter G
2009-07-28
The interaction between two polymer grafted surfaces is important in many applications, such as nanocomposites, colloid stabilization, and polymer alloys. In our previous work [Jain et al., J. Chem. Phys. 128, 154910 (2008)], we showed that interfacial statistical associating fluid density theory (iSAFT) successfully calculates the structure of grafted polymer chains in the absence/presence of a free polymer. In the current work, we have applied this density functional theory to calculate the force of interaction between two such grafted monolayers in implicit good solvent conditions. In particular, we have considered the case where the segment sizes of the free (sigma(f)) and grafted (sigma(g)) polymers are different. The interactions between the two monolayers in the absence of the free polymer are always repulsive. However, in the presence of the free polymer, the force either can be purely repulsive or can have an attractive minimum depending upon the relative chain lengths of the free (N(f)) and grafted polymers (N(g)). The attractive minimum is observed only when the ratio alpha = N(f)/N(g) is greater than a critical value. We find that these critical values of alpha satisfy the following scaling relation: rho(g) square root(N(g)) beta(3) proportional to alpha(-lambda), where beta = sigma(f)/sigma(g) and lambda is the scaling exponent. For beta = 1 or the same segment sizes of the free and grafted polymers, this scaling relation is in agreement with those from previous theoretical studies using self-consistent field theory (SCFT). Detailed comparisons between iSAFT and SCFT are made for the structures of the monolayers and their forces of interaction. These comparisons lead to interesting implications for the modeling of nanocomposite thermodynamics.
International Nuclear Information System (INIS)
Alfaro, Pedro; Palavicini, Alessio; Wang, Chumin
2014-01-01
Based on the density functional perturbation theory (DFPT), infrared absorption spectra of porous silicon are calculated by using an ordered pore model, in which columns of silicon atoms are removed along the [001] direction and dangling bonds are initially saturated with hydrogen atoms. When these atoms on the pore surface are gradually replaced by oxygen ones, the ab-initio infrared absorption spectra reveal oxygen, hydroxyl, and coupled hydrogen–oxygen vibrational modes. In a parallel way, freestanding porous silicon samples were prepared by using electrochemical etching and they were further thermally oxidized in a dry oxygen ambient. Fourier transform infrared spectroscopy was used to investigate the surface modifications caused by oxygen adsorption. In particular, the predicted hydroxyl and oxygen bound to the silicon pore surface are confirmed. Finally, a global analysis of measured transmittance spectra has been performed by means of a combined DFPT and thin-film optics approach. - Highlights: • The density functional perturbation theory is used to study infrared absorption. • An ordered pore model is used to investigate the oxidation in porous silicon (PSi). • Infrared transmittance spectra of oxidized PSi freestanding samples are measured
Gloss, B. B.; Johnson, F. T.
1976-01-01
The Boeing Commercial Airplane Company developed an inviscid three-dimensional lifting surface method that shows promise in being able to accurately predict loads, subsonic and supersonic, on wings with leading-edge separation and reattachment.
National Research Council Canada - National Science Library
Denmond, Constance M; Johnson, Derek N; Lewis, Chavius G; Zegley, Christopher R
2007-01-01
The purpose of this project is to investigate the potential retention and cost impacts of offering combinations of retention base incentives to members of the Surface Warfare Officer (SWO) community...
Quantum theory of atom-surface scattering: exact solutions and evaluation of approximations
International Nuclear Information System (INIS)
Chiroli, C.; Levi, A.C.
1976-01-01
In a recent article a hard corrugated surface was proposed as a simple model for atom-surface scattering. The problem was not solved exactly, however, but several alternative approximations were considered. Since these three similar, but inequivalent, approximations were proposed, the problem arose to evaluate these approximations in order to choose between them. In the present letter some exact calculations are presented which make this choice rationally possible. (Auth.)
Sums of residues on algebraic surfaces and application to coding theory
Couvreur , Alain
2009-01-01
International audience; In this paper, we study residues of differential 2-forms on a smooth algebraic surface over an arbitrary field and give several statements about sums of residues. Afterwards, using these results we give a new construction of algebraic-geometric codes which can be regarded as an extension to surfaces of the well-known construction of differential codes on curves. We also study some properties of these codes and extend to them some known properties for codes on curves.; ...
Density functional theory study of chemical sensing on surfaces of single-layer MoS2 and graphene
International Nuclear Information System (INIS)
Mehmood, F.; Pachter, R.
2014-01-01
In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS 2 and graphene, considering the adsorption of the chemical compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, and 1,5-dicholoropentane. Physisorption of the adsorbates on free-standing surfaces was analyzed in detail for optimized material structures, considering various possible adsorption sites. Similar adsorption characteristics for the two surface types were demonstrated, where inclusion of a correction to the DFT functional for London dispersion was shown to be important to capture interactions at the interface of molecular adsorbate and surface. Charge transfer analyses for adsorbed free-standing surfaces generally demonstrated very small effects. However, charge transfer upon inclusion of the underlying SiO 2 substrate rationalized experimental observations for some of the adsorbates considered. A larger intrinsic response for the electron-donor triethylamine adsorbed on MoS 2 as compared to graphene was demonstrated, which may assist in devising chemical sensors for improved sensitivity
Berland, K.; Einstein, T. L.; Hyldgaard, P.
2012-01-01
The response of the Cu(111) Shockley surface state to an external electrical field is characterized by combining a density-functional theory calculation for a slab geometry with an analysis of the Kohn-Sham wave functions. Our analysis is facilitated by a decoupling of the Kohn-Sham states via a rotation in Hilbert space. We find that the surface state displays isotropic dispersion, quadratic until the Fermi wave vector but with a significant quartic contribution beyond. We calculate the shift in energetic position and effective mass of the surface state for an electrical field perpendicular to the Cu(111) surface; the response is linear over a broad range of field strengths. We find that charge transfer occurs beyond the outermost copper atoms and that accumulation of electrons is responsible for a quarter of the screening of the electrical field. This allows us to provide well converged determinations of the field-induced changes in the surface state for a moderate number of layers in the slab geometry.
Qin, Dan; Ge, Xu-Jin; Lü, Jing-Tao
2018-05-01
Through density functional theory based calculations, we study the adsorption and diffusion of tin phthalocyanine (SnPc) molecule on Au(111) and Cu(111) surfaces. SnPc has two conformers with Sn pointing to the vacuum (Sn-up) and substrate (Sn-down), respectively. The binding energies of the two conformers with different adsorption sites on the two surfaces, including top, bridge, fcc, hcp, are calculated and compared. It is found that the SnPc molecule binds stronger on Cu(111) surface, with binding energy about 1 eV larger than that on Au(111). Only the bridge and top adsorption sites are stable on Cu(111), while all the four adsorption sites are stable on Au(111), with small diffusion barriers between them. Moreover, the flipping barrier from Sn-up to Sn-down conformer is of the same magnitude on the two metal surfaces. These results are consistent with a recent experiment [Zhang, et al., Angew. Chem., 56, 11769 (2017)], which shows that conformation change from Sn-up to Sn-down on Cu(111) surface can be induced by a C60-functionalized STM tip, while similar change is difficult to realize on Au(111), due to smaller diffusion barrier on Au(111).
Spectral concentration in the nonrelativistic limit
International Nuclear Information System (INIS)
Gesztesy, F.; Grosse, H.; Thaller, B.
1982-01-01
First order relativistic corrections to the Schroedinger operator according to Foldy and Wouthuysen are rigorously discussed in the framework of singular perturbation theory. For Coulomb plus short-range interactions we investigate the corresponding spectral properties and prove spectral concentration and existence of first order pseudoeigenvalues in the nonrelativistic limit. (Author)
Spectral functions of hadrons in lattice QCD
International Nuclear Information System (INIS)
Nakahara, Y.; Asakawa, M.; Hatsuda, T.
2000-01-01
Using the maximum entropy method, spectral functions of the pseudo-scalar and vector mesons are extracted from lattice Monte Carlo data of the imaginary time Green's functions. The resonance and continuum structures as well as the ground state peaks are successfully obtained. Error analysis of the resultant spectral functions is also given on the basis of the Bayes probability theory. (author)
Wang, Shinn-Fwu
2009-01-01
A small-displacement sensor based on total-internal reflection theory and surface plasmon resonance technology is proposed for use in heterodyne interferometry. A small displacement can be obtained simply by measuring the variation in phase difference between s- and p-polarization states with the small-displacement sensor. The theoretical displacement resolution of the small-displacement sensor can reach 0.45 nm. The sensor has some additional advantages, e.g., a simple optical setup, high resolution, high sensitivity and rapid measurement. Its feasibility is also demonstrated.
International Nuclear Information System (INIS)
Huang, Wei; Jiang, Jin-Zhi; Chen, Liang; Zhang, Bi-Qi; Deng, Shu-Fen; Sun, Jian Jun; Chen, Wen-Kai
2015-01-01
ABSTRACT: Hypoxanthine, a purine heterocyclic compound with N and O atoms, has capability to combine metal ions or adsorb on metals. By using density functional theory (DFT) method calculation, the energy, charge distribution, molecular orbital and vibration spectra information of tautomeric hypoxanthine were given. Combined with these DFT results, the influence of pH on the structure of tautomeric hypoxanthine was studied by surface enhanced Raman spectroscopy (SERS). Electrochemical SERS was applied to study the properties of hypoxanthine/gold interface. It is found that the structure of adsorbed hypoxanthine was changed from slightly tilted to upright with negatively moving of potentials
Directory of Open Access Journals (Sweden)
Billy W. Day
2010-11-01
Full Text Available Biosensors have been used extensively in the scientific community for several purposes, most notably to determine association and dissociation kinetics, protein-ligand, protein-protein, or nucleic acid hybridization interactions. A number of different types of biosensors are available in the field, each with real or perceived benefits over the others. This review discusses the basic theory and operational arrangements of four commercially available types of optical biosensors: surface plasmon resonance, resonant mirror, resonance waveguide grating, and dual polarization interferometry. The different applications these techniques offer are discussed from experiments and results reported in recently published literature. Additionally, recent advancements or modifications to the current techniques are also discussed.
Kuisma, Mikael; Sakko, Arto; Rossi, Tuomas P.; Larsen, Ask H.; Enkovaara, Jussi; Lehtovaara, Lauri; Rantala, Tapio T.
2015-01-01
We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging close to the classical quasistatic limit around 3.4 eV. We base the observation on time-dependent density-functional theory simulations of the icosahedral silver clusters Ag$_{55}$ (1.06 nm), Ag$_{147}$ (1.60 nm), Ag$_{309}$ (2.14 nm), and Ag$_{561}$ (2.68 nm). The simulation method combines the adiabat...
Sly, Krystal L; Conboy, John C
2017-06-01
A novel application of second harmonic correlation spectroscopy (SHCS) for the direct determination of molecular adsorption and desorption kinetics to a surface is discussed in detail. The surface-specific nature of second harmonic generation (SHG) provides an efficient means to determine the kinetic rates of adsorption and desorption of molecular species to an interface without interference from bulk diffusion, which is a significant limitation of fluorescence correlation spectroscopy (FCS). The underlying principles of SHCS for the determination of surface binding kinetics are presented, including the role of optical coherence and optical heterodyne mixing. These properties of SHCS are extremely advantageous and lead to an increase in the signal-to-noise (S/N) of the correlation data, increasing the sensitivity of the technique. The influence of experimental parameters, including the uniformity of the TEM00 laser beam, the overall photon flux, and collection time are also discussed, and are shown to significantly affect the S/N of the correlation data. Second harmonic correlation spectroscopy is a powerful, surface-specific, and label-free alternative to other correlation spectroscopic methods for examining surface binding kinetics.
Density functional theory study of hydrogenation mechanism in Fe-doped Mg(0 0 0 1) surface
International Nuclear Information System (INIS)
Wu Guangxin; Zhang Jieyu; Wu Yongquan; Li Qian; Chou Kuochih; Bao Xinhua
2009-01-01
Using density functional theory (DFT) in combination with nudged elastic band (NEB) method, the dissociative chemisorptions and diffusion processes of hydrogen on both pure and Fe-doped Mg(0 0 0 1) surfaces are studied. Firstly, the dissociation pathway of H 2 and the relative barrier were investigated. The calculated dissociation barrier (1.08 eV) of hydrogen molecule on a pure Mg(0 0 0 1) surface is in good agreement with comparable experimental and theoretical studies. For the Fe-doped Mg(0 0 0 1) surface, the activated barrier decreases to 0.101 eV due to the strong interaction between the s orbital of H and the d orbital of Fe. Then, the diffusion processes of atomic hydrogen on pure and Fe-doped Mg(0 0 0 1) are presented. The obtained diffusion barrier to the first subsurface is 0.45 eV and 0.98 eV, respectively. Finally, Chou method was used to investigate the hydrogen sorption kinetic mechanism of pure MgH 2 and Mg mixed with 5 at.% Fe atoms composites. The obtained activation energies are 0.87 ± 0.02 and 0.31 ± 0.01 eV for H 2 dissociation on the pure surface and H atom diffusion in Fe-doped Mg surfaces, respectively. It suggests that the rate-controlling step is dissociation of H 2 on the pure Mg surface while it is diffusion of H atom in the Fe-doped Mg surface. And both of fitting data are matching well with our calculation results.
Methane adsorption on the surface of a model of shale: A density functional theory study
International Nuclear Information System (INIS)
Zhu, Yuan-qiang; Su, Hong; Jing, Ya; Guo, Jianchun; Tang, Junlei
2016-01-01
Highlights: • The adsorption of methane on kerogen was investigated by DFT method with D3 dispersion correction. • Methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen. • The interaction energy with BSSE corrections is around 14 kJ mol −1 . • RDG gradient isosurface depicted the van der Waals interactions between methane and kerogen. • The adsorption of methane on kerogen slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. - Abstract: As a model of shale, one part of polycyclic aromatic ring was used to represent the kerogen surface with the structural heterogeneity. The adsorption mechanisms of methane on the surface of the kerogen were investigated by M06-2× functional with D3 dispersion correction. Nine stable adsorption sites and the orientations of methane (CH 4 ) on the surface of the kerogen were systematically considered. Information from different methods lead to the same conclusion that methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen rather than above the center of the six-membered rings. The interactions between methane and the surface of the kerogen are the van der Waals interactions. The interaction energies with the basis set superposition error (BSSE) corrections are around 14 kJ mol −1 at the M06-2×-D3/Jun-cc-pVDZ level. The RDG scatter graphs and the RDG gradient isosurface further illustrate that the interactions between methane and the surface of the kerogen belong to the van der Waals interactions. The weak interactions indicate that the adsorption of methane on the surface of the kerogen is physical adsorption and it slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. These results are helpful for the understanding of the microcosmic mechanism of methane–shale interactions and for the exploitation of shale gas.
Energy Technology Data Exchange (ETDEWEB)
Kimmich, R; Nusser, W; Gneiting, T [Ulm Universitaet (Federal Republic of Germany). Sektion Kernresonanzspektroskopie
1990-04-01
A model theory is presented explaining a series of striking phenomena observed with nuclear magnetic relaxation in protein systems such as solutions or tissue. The frequency, concentration and temperature dependences of proton or deuteron relaxation times of protein solutions and tissue are explained. It is concluded that the translational diffusion of water molecules along the rugged surfaces of proteins and, to a minor degree, protein backbone fluctuations are crucial processes. The rate limiting factor of macromolecular tumbling is assumed to be given by the free water content in a certain analogy to the free-volume model of Cohen ad Turnbull. There are two characteristic water mass fractions indicating the saturation of the hydration shells and the onset of protein tumbling. A closed and relatively simple set of relaxation formulas is presented. The potentially fractal nature of the diffusion of water molecules on the protein surface is discussed. (author). 43 refs.; 4 figs.
Güler, Fatma; Kasap, Emin
Using the curvature theory for the ruled surfaces a technique for robot trajectory planning is presented. This technique ensures the calculation of robot’s next path. The positional variation of the Tool Center Point (TCP), linear velocity, angular velocity are required in the work area of the robot. In some circumstances, it may not be physically achievable and a re-computation of the robot trajectory might be necessary. This technique is suitable for re-computation of the robot trajectory. We obtain different robot trajectories which change depending on the darboux angle function and define trajectory ruled surface family with a common trajectory curve with the rotation trihedron. Also, the motion of robot end effector is illustrated with examples.
Hwang, Geelsu; Ahn, Ik-Sung; Mhin, Byung Jin; Kim, Ju-Young
2012-09-01
Due to the increasing production and application of nanoparticles, their release into the environment would be inevitable, which requires a better understanding of their fate in the environment. When considering their toxic behavior or biodegradation as their fate, their adhesion to the cell surface must be the first step to be thoroughly studied. In this study, nano-sized polymeric particles of urethane acrylate with various hydrophobicity and ionic properties were synthesized as model nanoparticles, and their adhesion to Pseudomonas putida strains was monitored. The higher hydrophobicity and positive charge density on the particle surface exhibited the larger adhesion to the bacteria, whereas negative charge density on the particle hindered their adhesion to the bacteria, albeit high hydrophobicity of particle. These observations were successfully explained with the extended Derjaguin-Landau-Verwey-Overbeek (DLVO) theory. Copyright © 2012 Elsevier B.V. All rights reserved.
Mean-field theory of photoinduced formation of surface reliefs in side-chain azobenzene polymers
DEFF Research Database (Denmark)
Pedersen, Thomas Garm; Johansen, Per Michael; Holme, N.C.R.
1998-01-01
A mean-field model of photoinduced surface reliefs in dye containing side-chain polymers is presented. It is demonstrated that photoinduced ordering of dye molecules subject to anisotropic intermolecular interactions leads to mass transport even when the intensity of the incident light is spatially...... uniform. Theoretical profiles are obtained using a simple variational method and excellent agreement with experimental surface reliefs recorded under various polarization configurations is found. The polarization dependence of both period and shape of the profiles is correctly reproduced by the model....
Jang, Seogjoo; Voth, Gregory A
2017-05-07
Despite the fact that quantum mechanical principles do not allow the establishment of an exact quantum analogue of the classical transition state theory (TST), the development of a quantum TST (QTST) with a proper dynamical justification, while recovering the TST in the classical limit, has been a long standing theoretical challenge in chemical physics. One of the most recent efforts of this kind was put forth by Hele and Althorpe (HA) [J. Chem. Phys. 138, 084108 (2013)], which can be specified for any cyclically invariant dividing surface defined in the space of the imaginary time path integral. The present work revisits the issue of the non-uniqueness of QTST and provides a detailed theoretical analysis of HA-QTST for a general class of such path integral dividing surfaces. While we confirm that HA-QTST reproduces the result based on the ring polymer molecular dynamics (RPMD) rate theory for dividing surfaces containing only a quadratic form of low frequency Fourier modes, we find that it produces different results for those containing higher frequency imaginary time paths which accommodate greater quantum fluctuations. This result confirms the assessment made in our previous work [Jang and Voth, J. Chem. Phys. 144, 084110 (2016)] that HA-QTST does not provide a derivation of RPMD-TST in general and points to a new ambiguity of HA-QTST with respect to its justification for general cyclically invariant dividing surfaces defined in the space of imaginary time path integrals. Our analysis also offers new insights into similar path integral based QTST approaches.
Energy Technology Data Exchange (ETDEWEB)
Jin, Jae Sik [Chosun College of Science and Technology, Gwangju (Korea, Republic of)
2017-03-15
Phonon dynamics in nanostructure is critically important to thermoelectric and optoelectronic devices because it determines the transport and other crucial properties. However, accurately evaluating the phonon lifetimes is extremely difficult. This study reports on the development of a new semi-empirical method to estimate the full-spectrum phonon lifetimes in thin silicon films at room temperature based on the experimental data on the phonon mean-free-path spectrum in bulk silicon and a phenomenological consideration of phonon transport in thin films. The bulk of this work describes the theory and the validation; then, we discuss the trend of the phonon lifetimes in thin silicon films when their thicknesses decrease.
Surface Water Quality Evaluation Based on a Game Theory-Based Cloud Model
Directory of Open Access Journals (Sweden)
Bing Yang
2018-04-01
Full Text Available Water quality evaluation is an essential measure to analyze water quality. However, excessive randomness and fuzziness affect the process of evaluation, thus reducing the accuracy of evaluation. Therefore, this study proposed a cloud model for evaluating the water quality to alleviate this problem. Analytic hierarchy process and entropy theory were used to calculate the subjective weight and objective weight, respectively, and then they were coupled as a combination weight (CW via game theory. The proposed game theory-based cloud model (GCM was then applied to the Qixinggang section of the Beijiang River. The results show that the CW ranks fecal coliform as the most important factor, followed by total nitrogen and total phosphorus, while biochemical oxygen demand and fluoride were considered least important. There were 19 months (31.67% at grade I, 39 months (65.00% at grade II, and one month at grade IV and grade V during 2010–2014. A total of 52 months (86.6% of GCM were identical to the comprehensive evaluation result (CER. The obtained water quality grades of GCM are close to the grades of the analytic hierarchy process weight (AHPW due to the weight coefficient of AHPW set to 0.7487. Generally, one or two grade gaps exist among the results of the three groups of weights, suggesting that the index weight is not particularly sensitive to the cloud model. The evaluated accuracy of water quality can be improved by modifying the quantitative boundaries. This study could provide a reference for water quality evaluation, prevention, and improvement of water quality assessment and other applications.
On the theory of type-I superconductor surface tension and twinning-plane-superconductivity
International Nuclear Information System (INIS)
Mishonov, T.M.
1990-01-01
A correction is found to the surface tension in type-I superconductors which is proportional to the square root of the Ginsburg-Landau parameter. This correction is essential for obtaining the phase diagram and other thermodynamical variables of the narrow superconducting layer arising near the twinning plane in some metals
Potential energy surfaces of adsorbates on periodic substrates: Application of the Morse theory
Czech Academy of Sciences Publication Activity Database
Pick, Štěpán
2009-01-01
Roč. 79, č. 4 (2009), 045403-1-5 ISSN 1098-0121 Institutional research plan: CEZ:AV0Z40400503 Keywords : adsorbed layers * Morse potential * potential energy surfaces * substrates Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.475, year: 2009
Tada, Kohei; Koga, Hiroaki; Okumura, Mitsutaka; Tanaka, Shingo
2018-04-01
A model (112) surface slab of anatase TiO2 (112) was optimized, and the adsorption of Au atoms onto the (112) surface was investigated by first-principles calculations based on DFT (density functional theory) with the generalized gradient approximation (GGA). Furthermore, the results were compared with those of Au/anatase TiO2 (101) system. The (112) surface has a ridge and a groove (zig-zag structure). The Au atoms were strongly adsorbed in the grooves but became unstable as they climbed toward the ridges, and the promotion of electrons in the 5d orbitals to the 6s and 6p orbitals in the absorbed Au atom occurred. At the Au/anatase TiO2 interface, the Au-Ti4+ coordinate bond in the (112) system is stronger than that in the (101) system because the promotion of electrons is greater in the former interaction than the latter. The results suggest that Au/anatase TiO2 catalysts with a higher dispersion of Au nanoparticles could be prepared when the (112) surface is preferentially exposed.
A new free-surface stabilization algorithm for geodynamical modelling: Theory and numerical tests
Andrés-Martínez, Miguel; Morgan, Jason P.; Pérez-Gussinyé, Marta; Rüpke, Lars
2015-09-01
The surface of the solid Earth is effectively stress free in its subaerial portions, and hydrostatic beneath the oceans. Unfortunately, this type of boundary condition is difficult to treat computationally, and for computational convenience, numerical models have often used simpler approximations that do not involve a normal stress-loaded, shear-stress free top surface that is free to move. Viscous flow models with a computational free surface typically confront stability problems when the time step is bigger than the viscous relaxation time. The small time step required for stability (develop strategies that mitigate the stability problem by making larger (at least ∼10 Kyr) time steps stable and accurate. Here we present a new free-surface stabilization algorithm for finite element codes which solves the stability problem by adding to the Stokes formulation an intrinsic penalization term equivalent to a portion of the future load at the surface nodes. Our algorithm is straightforward to implement and can be used with both Eulerian or Lagrangian grids. It includes α and β parameters to respectively control both the vertical and the horizontal slope-dependent penalization terms, and uses Uzawa-like iterations to solve the resulting system at a cost comparable to a non-stress free surface formulation. Four tests were carried out in order to study the accuracy and the stability of the algorithm: (1) a decaying first-order sinusoidal topography test, (2) a decaying high-order sinusoidal topography test, (3) a Rayleigh-Taylor instability test, and (4) a steep-slope test. For these tests, we investigate which α and β parameters give the best results in terms of both accuracy and stability. We also compare the accuracy and the stability of our algorithm with a similar implicit approach recently developed by Kaus et al. (2010). We find that our algorithm is slightly more accurate and stable for steep slopes, and also conclude that, for longer time steps, the optimal
Methane adsorption on the surface of a model of shale: A density functional theory study
Energy Technology Data Exchange (ETDEWEB)
Zhu, Yuan-qiang, E-mail: zhuline518@163.com [School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500 (China); State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500 (China); Su, Hong; Jing, Ya [School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500 (China); Guo, Jianchun [State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500 (China); Tang, Junlei [School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500 (China)
2016-11-30
Highlights: • The adsorption of methane on kerogen was investigated by DFT method with D3 dispersion correction. • Methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen. • The interaction energy with BSSE corrections is around 14 kJ mol{sup −1}. • RDG gradient isosurface depicted the van der Waals interactions between methane and kerogen. • The adsorption of methane on kerogen slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. - Abstract: As a model of shale, one part of polycyclic aromatic ring was used to represent the kerogen surface with the structural heterogeneity. The adsorption mechanisms of methane on the surface of the kerogen were investigated by M06-2× functional with D3 dispersion correction. Nine stable adsorption sites and the orientations of methane (CH{sub 4}) on the surface of the kerogen were systematically considered. Information from different methods lead to the same conclusion that methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen rather than above the center of the six-membered rings. The interactions between methane and the surface of the kerogen are the van der Waals interactions. The interaction energies with the basis set superposition error (BSSE) corrections are around 14 kJ mol{sup −1} at the M06-2×-D3/Jun-cc-pVDZ level. The RDG scatter graphs and the RDG gradient isosurface further illustrate that the interactions between methane and the surface of the kerogen belong to the van der Waals interactions. The weak interactions indicate that the adsorption of methane on the surface of the kerogen is physical adsorption and it slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. These results are helpful for the understanding of the microcosmic mechanism of methane–shale interactions and for the exploitation of shale gas.
National Oceanic and Atmospheric Administration, Department of Commerce — The data contain raw and processed values concerning wave size and direction, energy spectral data (both original and processed), and, where available, sea surface...