WorldWideScience

Sample records for surface equivalence principle

  1. Equivalence principles and electromagnetism

    Science.gov (United States)

    Ni, W.-T.

    1977-01-01

    The implications of the weak equivalence principles are investigated in detail for electromagnetic systems in a general framework. In particular, it is shown that the universality of free-fall trajectories (Galileo weak equivalence principle) does not imply the validity of the Einstein equivalence principle. However, the Galileo principle plus the universality of free-fall rotation states does imply the Einstein principle.

  2. The principle of equivalence

    International Nuclear Information System (INIS)

    Unnikrishnan, C.S.

    1994-01-01

    Principle of equivalence was the fundamental guiding principle in the formulation of the general theory of relativity. What are its key elements? What are the empirical observations which establish it? What is its relevance to some new experiments? These questions are discussed in this article. (author). 11 refs., 5 figs

  3. Quantification of the equivalence principle

    International Nuclear Information System (INIS)

    Epstein, K.J.

    1978-01-01

    Quantitative relationships illustrate Einstein's equivalence principle, relating it to Newton's ''fictitious'' forces arising from the use of noninertial frames, and to the form of the relativistic time dilatation in local Lorentz frames. The equivalence principle can be interpreted as the equivalence of general covariance to local Lorentz covariance, in a manner which is characteristic of Riemannian and pseudo-Riemannian geometries

  4. The gauge principle vs. the equivalence principle

    International Nuclear Information System (INIS)

    Gates, S.J. Jr.

    1984-01-01

    Within the context of field theory, it is argued that the role of the equivalence principle may be replaced by the principle of gauge invariance to provide a logical framework for theories of gravitation

  5. The equivalence principle

    International Nuclear Information System (INIS)

    Smorodinskij, Ya.A.

    1980-01-01

    The prerelativistic history of the equivalence principle (EP) is presented briefly. Its role in history of the general relativity theory (G.R.T.) discovery is elucidated. A modern idea states that the ratio of inert and gravitational masses does not differ from 1 at least up to the 12 sign after comma. Attention is paid to the difference of the gravitational field from electromagnetic one. The difference is as follows, the energy of the gravitational field distributed in space is the source of the field. These fields always interact at superposition. Electromagnetic fields from different sources are put together. On the basis of EP it is established the Sun field interact with the Earth gravitational energy in the same way as with any other one. The latter proves the existence of gravitation of the very gravitational field to a heavy body. A problem on gyroscope movement in the Earth gravitational field is presented as a paradox. The calculation has shown that gyroscope at satellite makes a positive precession, and its axis turns in an angle equal to α during a turn of the satellite round the Earth, but because of the space curvature - into the angle two times larger than α. A resulting turn is equal to 3α. It is shown on the EP basis that the polarization plane in any coordinate system does not turn when the ray of light passes in the gravitational field. Together with the historical value of EP noted is the necessity to take into account the requirements claimed by the EP at description of the physical world

  6. Attainment of radiation equivalency principle

    International Nuclear Information System (INIS)

    Shmelev, A.N.; Apseh, V.A.

    2004-01-01

    Problems connected with the prospects for long-term development of the nuclear energetics are discussed. Basic principles of the future large-scale nuclear energetics are listed, primary attention is the safety of radioactive waste management of nuclear energetics. The radiation equivalence principle means close of fuel cycle and management of nuclear materials transportation with low losses on spent fuel and waste processing. Two aspects are considered: radiation equivalence in global and local aspects. The necessity of looking for other strategies of fuel cycle management in full-scale nuclear energy on radioactive waste management is supported [ru

  7. Comments on field equivalence principles

    DEFF Research Database (Denmark)

    Appel-Hansen, Jørgen

    1987-01-01

    It is pointed Out that often-used arguments based on a short-circuit concept in presentations of field equivalence principles are not correct. An alternative presentation based on the uniqueness theorem is given. It does not contradict the results obtained by using the short-circuit concept...

  8. Quantum equivalence principle without mass superselection

    International Nuclear Information System (INIS)

    Hernandez-Coronado, H.; Okon, E.

    2013-01-01

    The standard argument for the validity of Einstein's equivalence principle in a non-relativistic quantum context involves the application of a mass superselection rule. The objective of this work is to show that, contrary to widespread opinion, the compatibility between the equivalence principle and quantum mechanics does not depend on the introduction of such a restriction. For this purpose, we develop a formalism based on the extended Galileo group, which allows for a consistent handling of superpositions of different masses, and show that, within such scheme, mass superpositions behave as they should in order to obey the equivalence principle. - Highlights: • We propose a formalism for consistently handling, within a non-relativistic quantum context, superpositions of states with different masses. • The formalism utilizes the extended Galileo group, in which mass is a generator. • The proposed formalism allows for the equivalence principle to be satisfied without the need of imposing a mass superselection rule

  9. Equivalence Principle, Higgs Boson and Cosmology

    Directory of Open Access Journals (Sweden)

    Mauro Francaviglia

    2013-05-01

    Full Text Available We discuss here possible tests for Palatini f(R-theories together with their implications for different formulations of the Equivalence Principle. We shall show that Palatini f(R-theories obey the Weak Equivalence Principle and violate the Strong Equivalence Principle. The violations of the Strong Equivalence Principle vanish in vacuum (and purely electromagnetic solutions as well as on short time scales with respect to the age of the universe. However, we suggest that a framework based on Palatini f(R-theories is more general than standard General Relativity (GR and it sheds light on the interpretation of data and results in a way which is more model independent than standard GR itself.

  10. Dark matter and the equivalence principle

    Science.gov (United States)

    Frieman, Joshua A.; Gradwohl, Ben-Ami

    1993-01-01

    A survey is presented of the current understanding of dark matter invoked by astrophysical theory and cosmology. Einstein's equivalence principle asserts that local measurements cannot distinguish a system at rest in a gravitational field from one that is in uniform acceleration in empty space. Recent test-methods for the equivalence principle are presently discussed as bases for testing of dark matter scenarios involving the long-range forces between either baryonic or nonbaryonic dark matter and ordinary matter.

  11. Quantum mechanics and the equivalence principle

    International Nuclear Information System (INIS)

    Davies, P C W

    2004-01-01

    A quantum particle moving in a gravitational field may penetrate the classically forbidden region of the gravitational potential. This raises the question of whether the time of flight of a quantum particle in a gravitational field might deviate systematically from that of a classical particle due to tunnelling delay, representing a violation of the weak equivalence principle. I investigate this using a model quantum clock to measure the time of flight of a quantum particle in a uniform gravitational field, and show that a violation of the equivalence principle does not occur when the measurement is made far from the turning point of the classical trajectory. The results are then confirmed using the so-called dwell time definition of quantum tunnelling. I conclude with some remarks about the strong equivalence principle in quantum mechanics

  12. Free Fall and the Equivalence Principle Revisited

    Science.gov (United States)

    Pendrill, Ann-Marie

    2017-01-01

    Free fall is commonly discussed as an example of the equivalence principle, in the context of a homogeneous gravitational field, which is a reasonable approximation for small test masses falling moderate distances. Newton's law of gravity provides a generalisation to larger distances, and also brings in an inhomogeneity in the gravitational field.…

  13. Violation of Equivalence Principle and Solar Neutrinos

    International Nuclear Information System (INIS)

    Gago, A.M.; Nunokawa, H.; Zukanovich Funchal, R.

    2001-01-01

    We have updated the analysis for the solution to the solar neutrino problem by the long-wavelength neutrino oscillations induced by a tiny breakdown of the weak equivalence principle of general relativity, and obtained a very good fit to all the solar neutrino data

  14. The principle of equivalence reconsidered: assessing the relevance of the principle of equivalence in prison medicine.

    Science.gov (United States)

    Jotterand, Fabrice; Wangmo, Tenzin

    2014-01-01

    In this article we critically examine the principle of equivalence of care in prison medicine. First, we provide an overview of how the principle of equivalence is utilized in various national and international guidelines on health care provision to prisoners. Second, we outline some of the problems associated with its applications, and argue that the principle of equivalence should go beyond equivalence to access and include equivalence of outcomes. However, because of the particular context of the prison environment, third, we contend that the concept of "health" in equivalence of health outcomes needs conceptual clarity; otherwise, it fails to provide a threshold for healthy states among inmates. We accomplish this by examining common understandings of the concepts of health and disease. We conclude our article by showing why the conceptualization of diseases as clinical problems provides a helpful approach in the delivery of health care in prison.

  15. Theoretical aspects of the equivalence principle

    International Nuclear Information System (INIS)

    Damour, Thibault

    2012-01-01

    We review several theoretical aspects of the equivalence principle (EP). We emphasize the unsatisfactory fact that the EP maintains the absolute character of the coupling constants of physics, while general relativity and its generalizations (Kaluza–Klein, …, string theory) suggest that all absolute structures should be replaced by dynamical entities. We discuss the EP-violation phenomenology of dilaton-like models, which is likely to be dominated by the linear superposition of two effects: a signal proportional to the nuclear Coulomb energy, related to the variation of the fine-structure constant, and a signal proportional to the surface nuclear binding energy, related to the variation of the light quark masses. We recall various theoretical arguments (including a recently proposed anthropic argument) suggesting that the EP be violated at a small, but not unmeasurably small level. This motivates the need for improved tests of the EP. These tests are probing new territories in physics that are related to deep, and mysterious, issues in fundamental physics. (paper)

  16. Energy conservation and the principle of equivalence

    International Nuclear Information System (INIS)

    Haugan, M.P.

    1979-01-01

    If the equivalence principle is violated, then observers performing local experiments can detect effects due to their position in an external gravitational environment (preferred-location effects) or can detect effects due to their velocity through some preferred frame (preferred frame effects). We show that the principle of energy conservation implies a quantitative connection between such effects and structure-dependence of the gravitational acceleration of test bodies (violation of the Weak Equivalence Principle). We analyze this connection within a general theoretical framework that encompasses both non-gravitational local experiments and test bodies as well as gravitational experiments and test bodies, and we use it to discuss specific experimental tests of the equivalence principle, including non-gravitational tests such as gravitational redshift experiments, Eoetvoes experiments, the Hughes-Drever experiment, and the Turner-Hill experiment, and gravitational tests such as the lunar-laser-ranging ''Eoetvoes'' experiment, and measurements of anisotropies and variations in the gravitational constant. This framework is illustrated by analyses within two theoretical formalisms for studying gravitational theories: the PPN formalism, which deals with the motion of gravitating bodies within metric theories of gravity, and the THepsilonμ formalism that deals with the motion of charged particles within all metric theories and a broad class of non-metric theories of gravity

  17. Cryogenic test of the equivalence principle

    International Nuclear Information System (INIS)

    Worden, P.W. Jr.

    1976-01-01

    The weak equivalence principle is the hypothesis that the ratio of internal and passive gravitational mass is the same for all bodies. A greatly improved test of this principle is possible in an orbiting satellite. The most promising experiments for an orbital test are adaptations of the Galilean free-fall experiment and the Eotvos balance. Sensitivity to gravity gradient noise, both from the earth and from the spacecraft, defines a limit to the sensitivity in each case. This limit is generally much worse for an Eotvos balance than for a properly designed free-fall experiment. The difference is related to the difficulty of making a balance sufficiently isoinertial. Cryogenic technology is desirable to take full advantage of the potential sensitivity, but tides in the liquid helium refrigerant may produce a gravity gradient that seriously degrades the ultimate sensitivity. The Eotvos balance appears to have a limiting sensitivity to relative difference of rate of fall of about 2 x 10 -14 in orbit. The free-fall experiment is limited by helium tide to about 10 -15 ; if the tide can be controlled or eliminated the limit may approach 10 -18 . Other limitations to equivalence principle experiments are discussed. An experimental test of some of the concepts involved in the orbital free-fall experiment is continuing. The experiment consists in comparing the motions of test masses levitated in a superconducting magnetic bearing, and is itself a sensitive test of the equivalence principle. At present the levitation magnets, position monitors and control coils have been tested and major noise sources identified. A measurement of the equivalence principle is postponed pending development of a system for digitizing data. The experiment and preliminary results are described

  18. The equivalence principle in a quantum world

    DEFF Research Database (Denmark)

    Bjerrum-Bohr, N. Emil J.; Donoghue, John F.; El-Menoufi, Basem Kamal

    2015-01-01

    the energy is small, we now have the tools to address this conflict explicitly. Despite the violation of some classical concepts, the EP continues to provide the core of the quantum gravity framework through the symmetry - general coordinate invariance - that is used to organize the effective field theory......We show how modern methods can be applied to quantum gravity at low energy. We test how quantum corrections challenge the classical framework behind the equivalence principle (EP), for instance through introduction of nonlocality from quantum physics, embodied in the uncertainty principle. When...

  19. The equivalence principle in classical mechanics and quantum mechanics

    OpenAIRE

    Mannheim, Philip D.

    1998-01-01

    We discuss our understanding of the equivalence principle in both classical mechanics and quantum mechanics. We show that not only does the equivalence principle hold for the trajectories of quantum particles in a background gravitational field, but also that it is only because of this that the equivalence principle is even to be expected to hold for classical particles at all.

  20. Equivalence principle and the baryon acoustic peak

    Science.gov (United States)

    Baldauf, Tobias; Mirbabayi, Mehrdad; Simonović, Marko; Zaldarriaga, Matias

    2015-08-01

    We study the dominant effect of a long wavelength density perturbation δ (λL) on short distance physics. In the nonrelativistic limit, the result is a uniform acceleration, fixed by the equivalence principle, and typically has no effect on statistical averages due to translational invariance. This same reasoning has been formalized to obtain a "consistency condition" on the cosmological correlation functions. In the presence of a feature, such as the acoustic peak at ℓBAO, this naive expectation breaks down for λLexplicitly applied to the one-loop calculation of the power spectrum. Finally, the success of baryon acoustic oscillation reconstruction schemes is argued to be another empirical evidence for the validity of the results.

  1. Equivalence principle implications of modified gravity models

    International Nuclear Information System (INIS)

    Hui, Lam; Nicolis, Alberto; Stubbs, Christopher W.

    2009-01-01

    Theories that attempt to explain the observed cosmic acceleration by modifying general relativity all introduce a new scalar degree of freedom that is active on large scales, but is screened on small scales to match experiments. We demonstrate that if such screening occurs via the chameleon mechanism, such as in f(R) theory, it is possible to have order unity violation of the equivalence principle, despite the absence of explicit violation in the microscopic action. Namely, extended objects such as galaxies or constituents thereof do not all fall at the same rate. The chameleon mechanism can screen the scalar charge for large objects but not for small ones (large/small is defined by the depth of the gravitational potential and is controlled by the scalar coupling). This leads to order one fluctuations in the ratio of the inertial mass to gravitational mass. We provide derivations in both Einstein and Jordan frames. In Jordan frame, it is no longer true that all objects move on geodesics; only unscreened ones, such as test particles, do. In contrast, if the scalar screening occurs via strong coupling, such as in the Dvali-Gabadadze-Porrati braneworld model, equivalence principle violation occurs at a much reduced level. We propose several observational tests of the chameleon mechanism: 1. small galaxies should accelerate faster than large galaxies, even in environments where dynamical friction is negligible; 2. voids defined by small galaxies would appear larger compared to standard expectations; 3. stars and diffuse gas in small galaxies should have different velocities, even if they are on the same orbits; 4. lensing and dynamical mass estimates should agree for large galaxies but disagree for small ones. We discuss possible pitfalls in some of these tests. The cleanest is the third one where the mass estimate from HI rotational velocity could exceed that from stars by 30% or more. To avoid blanket screening of all objects, the most promising place to look is in

  2. Testing the equivalence principle on a trampoline

    Science.gov (United States)

    Reasenberg, Robert D.; Phillips, James D.

    2001-07-01

    We are developing a Galilean test of the equivalence principle in which two pairs of test mass assemblies (TMA) are in free fall in a comoving vacuum chamber for about 0.9 s. The TMA are tossed upward, and the process repeats at 1.2 s intervals. Each TMA carries a solid quartz retroreflector and a payload mass of about one-third of the total TMA mass. The relative vertical motion of the TMA of each pair is monitored by a laser gauge working in an optical cavity formed by the retroreflectors. Single-toss precision of the relative acceleration of a single pair of TMA is 3.5×10-12 g. The project goal of Δg/g = 10-13 can be reached in a single night's run, but repetition with altered configurations will be required to ensure the correction of systematic error to the nominal accuracy level. Because the measurements can be made quickly, we plan to study several pairs of materials.

  3. Testing the equivalence principle on cosmological scales

    Science.gov (United States)

    Bonvin, Camille; Fleury, Pierre

    2018-05-01

    The equivalence principle, that is one of the main pillars of general relativity, is very well tested in the Solar system; however, its validity is more uncertain on cosmological scales, or when dark matter is concerned. This article shows that relativistic effects in the large-scale structure can be used to directly test whether dark matter satisfies Euler's equation, i.e. whether its free fall is characterised by geodesic motion, just like baryons and light. After having proposed a general parametrisation for deviations from Euler's equation, we perform Fisher-matrix forecasts for future surveys like DESI and the SKA, and show that such deviations can be constrained with a precision of order 10%. Deviations from Euler's equation cannot be tested directly with standard methods like redshift-space distortions and gravitational lensing, since these observables are not sensitive to the time component of the metric. Our analysis shows therefore that relativistic effects bring new and complementary constraints to alternative theories of gravity.

  4. Equivalence principle violations and couplings of a light dilaton

    International Nuclear Information System (INIS)

    Damour, Thibault; Donoghue, John F.

    2010-01-01

    We consider possible violations of the equivalence principle through the exchange of a light 'dilaton-like' scalar field. Using recent work on the quark-mass dependence of nuclear binding, we find that the dilaton-quark-mass coupling induces significant equivalence-principle-violating effects varying like the inverse cubic root of the atomic number - A -1/3 . We provide a general parametrization of the scalar couplings, but argue that two parameters are likely to dominate the equivalence-principle phenomenology. We indicate the implications of this framework for comparing the sensitivities of current and planned experimental tests of the equivalence principle.

  5. Foundations of gravitation theory: the principle of equivalence

    International Nuclear Information System (INIS)

    Haugan, M.P.

    1978-01-01

    A new framework is presented within which to discuss the principle of equivalence and its experimental tests. The framework incorporates a special structure imposed on the equivalence principle by the principle of energy conservation. This structure includes relations among the conceptual components of the equivalence principle as well as quantitative relations among the outcomes of its experimental tests. One of the most striking new results obtained through use of this framework is a connection between the breakdown of local Lorentz invariance and the breakdown of the principle that all bodies fall with the same acceleration in a gravitational field. An extensive discussion of experimental tests of the equivalence principle and their significance is also presented. Within the above framework, theory-independent analyses of a broad range of equivalence principle tests are possible. Gravitational redshift experiments. Doppler-shift experiments, the Turner-Hill and Hughes-Drever experiments, and a number of solar-system tests of gravitation theories are analyzed. Application of the techniques of theoretical nuclear physics to the quantitative interpretation of equivalence principle tests using laboratory materials of different composition yields a number of important results. It is found that current Eotvos experiments significantly demonstrate the compatibility of the weak interactions with the equivalence principle. It is also shown that the Hughes-Drever experiment is the most precise test of local Lorentz invariance yet performed. The work leads to a strong, tightly knit empirical basis for the principle of equivalence, the central pillar of the foundations of gravitation theory

  6. Possible test of the strong principle of equivalence

    International Nuclear Information System (INIS)

    Brecher, K.

    1978-01-01

    We suggest that redshift determinations of X-ray and γ-ray lines produced near the surface of neutron stars which arise from different physical processes could provide a significant test of the strong principle of equivalence for strong gravitational fields. As a complement to both the high-precision weak-field solar-system experiments and the cosmological time variation searches, such observations could further test the hypothesis that physics is locally the same at all times and in all places

  7. Risk measurement with equivalent utility principles

    NARCIS (Netherlands)

    Denuit, M.; Dhaene, J.; Goovaerts, M.; Kaas, R.; Laeven, R.

    2006-01-01

    Risk measures have been studied for several decades in the actuarial literature, where they appeared under the guise of premium calculation principles. Risk measures and properties that risk measures should satisfy have recently received considerable attention in the financial mathematics

  8. Quantum mechanics from an equivalence principle

    International Nuclear Information System (INIS)

    Faraggi, A.E.

    1997-01-01

    The authors show that requiring diffeomorphic equivalence for one-dimensional stationary states implies that the reduced action S 0 satisfies the quantum Hamilton-Jacobi equation with the Planck constant playing the role of a covariantizing parameter. The construction shows the existence of a fundamental initial condition which is strictly related to the Moebius symmetry of the Legendre transform and to its involutive character. The universal nature of the initial condition implies the Schroedinger equation in any dimension

  9. Apparent violation of the principle of equivalence and Killing horizons

    International Nuclear Information System (INIS)

    Zimmerman, R.L.; Farhoosh, H.; Oregon Univ., Eugene

    1980-01-01

    By means of the principle of equivalence it is deduced that the qualitative behavior of the Schwarzschild horizon about a uniformly accelerating particle. This result is confirmed for an exact solution of a uniformly accelerating object in the limit of small accelerations. For large accelerations the Schwarzschild horizon appears to violate the qualitative behavior established via the principle of equivalence. When similar arguments are extended to an observable such as the red shift between two observers, there is no departure from the results expected from the principle of equivalence. The resolution of the paradox is brought about by a compensating effect due to the Rindler horizon. (author)

  10. The short-circuit concept used in field equivalence principles

    DEFF Research Database (Denmark)

    Appel-Hansen, Jørgen

    1990-01-01

    In field equivalence principles, electric and magnetic surface currents are specified and considered as impressed currents. Often the currents are placed on perfect conductors. It is shown that these currents can be treated through two approaches. The first approach is decomposition of the total...... field into partial fields caused by the individual impressed currents. When this approach is used, it is shown that, on a perfect electric (magnetic) conductor, impressed electric (magnetic) surface currents are short-circuited. The second approach is to note that, since Maxwell's equations...... and the boundary conditions are satisfied, none of the impressed currents is short-circuited and no currents are induced on the perfect conductors. Since all currents and field quantities are considered at the same time, this approach is referred to as the total-field approach. The partial-field approach leads...

  11. Do positrons and antiprotons respect the weak equivalence principle?

    International Nuclear Information System (INIS)

    Hughes, R.J.

    1990-01-01

    We resolve the difficulties which Morrison identified with energy conservation and the gravitational red-shift when particles of antimatter, such as the positron and antiproton, do not respect the weak equivalence principle. 13 refs

  12. The principle of equivalence and the Trojan asteroids

    International Nuclear Information System (INIS)

    Orellana, R.; Vucetich, H.

    1986-05-01

    An analysis of the Trojan asteroids motion has been carried out in order to set limits to possible violations to the principle of equivalence. Preliminary results, in agreement with general relativity, are reported. (author)

  13. Einstein's equivalence principle instead of the inertia forces

    International Nuclear Information System (INIS)

    Herreros Mateos, F.

    1997-01-01

    In this article I intend to show that Einstein's equivalence principle substitutes advantageously the inertia forces in the study and resolution of problems in which non-inertial systems appear. (Author) 13 refs

  14. Extended Equivalence Principle: Implications for Gravity, Geometry and Thermodynamics

    OpenAIRE

    Sivaram, C.; Arun, Kenath

    2012-01-01

    The equivalence principle was formulated by Einstein in an attempt to extend the concept of inertial frames to accelerated frames, thereby bringing in gravity. In recent decades, it has been realised that gravity is linked not only with geometry of space-time but also with thermodynamics especially in connection with black hole horizons, vacuum fluctuations, dark energy, etc. In this work we look at how the equivalence principle manifests itself in these different situations where we have str...

  15. Probing Students' Ideas of the Principle of Equivalence

    Science.gov (United States)

    Bandyopadhyay, Atanu; Kumar, Arvind

    2011-01-01

    The principle of equivalence was the first vital clue to Einstein in his extension of special relativity to general relativity, the modern theory of gravitation. In this paper we investigate in some detail students' understanding of this principle in a variety of contexts, when they are undergoing an introductory course on general relativity. The…

  16. The principle of general covariance and the principle of equivalence: two distinct concepts

    International Nuclear Information System (INIS)

    Fagundes, H.V.

    It is shown how to construct a theory with general covariance but without the equivalence principle. Such a theory is in disagreement with experiment, but it serves to illustrate the independence of the former principle from the latter one [pt

  17. Higher-order gravity and the classical equivalence principle

    Science.gov (United States)

    Accioly, Antonio; Herdy, Wallace

    2017-11-01

    As is well known, the deflection of any particle by a gravitational field within the context of Einstein’s general relativity — which is a geometrical theory — is, of course, nondispersive. Nevertheless, as we shall show in this paper, the mentioned result will change totally if the bending is analyzed — at the tree level — in the framework of higher-order gravity. Indeed, to first order, the deflection angle corresponding to the scattering of different quantum particles by the gravitational field mentioned above is not only spin dependent, it is also dispersive (energy-dependent). Consequently, it violates the classical equivalence principle (universality of free fall, or equality of inertial and gravitational masses) which is a nonlocal principle. However, contrary to popular belief, it is in agreement with the weak equivalence principle which is nothing but a statement about purely local effects. It is worthy of note that the weak equivalence principle encompasses the classical equivalence principle locally. We also show that the claim that there exists an incompatibility between quantum mechanics and the weak equivalence principle, is incorrect.

  18. Principle of natural and artificial radioactive series equivalency

    International Nuclear Information System (INIS)

    Vasilyeva, A.N.; Starkov, O.V.

    2001-01-01

    In the present paper one approach used under development of radioactive waste management conception is under consideration. This approach is based on the principle of natural and artificial radioactive series radiotoxic equivalency. The radioactivity of natural and artificial radioactive series has been calculated for 10 9 - years period. The toxicity evaluation for natural and artificial series has also been made. The correlation between natural radioactive series and their predecessors - actinides produced in thermal and fast reactors - has been considered. It has been shown that systematized reactor series data had great scientific significance and the principle of differential calculation of radiotoxicity was necessary to realize long-lived radioactive waste and uranium and thorium ore radiotoxicity equivalency conception. The calculations show that the execution of equivalency principle is possible for uranium series (4n+2, 4n+1). It is a problem for thorium. series. This principle is impracticable for neptunium series. (author)

  19. Testing the principle of equivalence by solar neutrinos

    International Nuclear Information System (INIS)

    Minakata, Hisakazu; Washington Univ., Seattle, WA; Nunokawa, Hiroshi; Washington Univ., Seattle, WA

    1994-04-01

    We discuss the possibility of testing the principle of equivalence with solar neutrinos. If there exists a violation of the equivalence principle quarks and leptons with different flavors may not universally couple with gravity. The method we discuss employs a quantum mechanical phenomenon of neutrino oscillation to probe into the non-university of the gravitational couplings of neutrinos. We develop an appropriate formalism to deal with neutrino propagation under the weak gravitational fields of the sun in the presence of the flavor mixing. We point out that solar neutrino observation by the next generation water Cherenkov detectors can improve the existing bound on violation of the equivalence principle by 3-4 orders of magnitude if the nonadiabatic Mikheyev-Smirnov-Wolfenstein mechanism is the solution to the solar neutrino problem

  20. Testing the principle of equivalence by solar neutrinos

    International Nuclear Information System (INIS)

    Minakata, H.; Nunokawa, H.

    1995-01-01

    We discuss the possibility of testing the principle of equivalence with solar neutrinos. If there exists a violation of the equivalence principle, quarks and leptons with different flavors may not universally couple with gravity. The method we discuss employs the quantum mechanical phenomenon of neutrino oscillation to probe into the nonuniversality of the gravitational couplings of neutrinos. We develop an appropriate formalism to deal with neutrino propagation under the weak gravitational fields of the Sun in the presence of the flavor mixing. We point out that solar neutrino observation by the next generation water Cherenkov detectors can place stringent bounds on the violation of the equivalence principle to 1 part in 10 15 --10 16 if the nonadiabatic Mikheyev-Smirnov-Wolfenstein mechanism is the solution to the solar neutrino problem

  1. A weak equivalence principle test on a suborbital rocket

    Energy Technology Data Exchange (ETDEWEB)

    Reasenberg, Robert D; Phillips, James D, E-mail: reasenberg@cfa.harvard.ed [Smithsonian Astrophysical Observatory, Harvard-Smithsonian Center for Astrophysics, Cambridge, MA 02138 (United States)

    2010-05-07

    We describe a Galilean test of the weak equivalence principle, to be conducted during the free fall portion of a sounding rocket flight. The test of a single pair of substances is aimed at a measurement uncertainty of sigma(eta) < 10{sup -16} after averaging the results of eight separate drops. The weak equivalence principle measurement is made with a set of four laser gauges that are expected to achieve 0.1 pm Hz{sup -1/2}. The discovery of a violation (eta not = 0) would have profound implications for physics, astrophysics and cosmology.

  2. Equivalence of Dirac quantization and Schwinger's action principle quantization

    International Nuclear Information System (INIS)

    Das, A.; Scherer, W.

    1987-01-01

    We show that the method of Dirac quantization is equivalent to Schwinger's action principle quantization. The relation between the Lagrange undetermined multipliers in Schwinger's method and Dirac's constraint bracket matrix is established and it is explicitly shown that the two methods yield identical (anti)commutators. This is demonstrated in the non-trivial example of supersymmetric quantum mechanics in superspace. (orig.)

  3. Can quantum probes satisfy the weak equivalence principle?

    Energy Technology Data Exchange (ETDEWEB)

    Seveso, Luigi, E-mail: luigi.seveso@unimi.it [Quantum Technology Lab, Dipartimento di Fisica, Università degli Studi di Milano, I-20133 Milano (Italy); Paris, Matteo G.A. [Quantum Technology Lab, Dipartimento di Fisica, Università degli Studi di Milano, I-20133 Milano (Italy); INFN, Sezione di Milano, I-20133 Milano (Italy)

    2017-05-15

    We address the question whether quantum probes in a gravitational field can be considered as test particles obeying the weak equivalence principle (WEP). A formulation of the WEP is proposed which applies also in the quantum regime, while maintaining the physical content of its classical counterpart. Such formulation requires the introduction of a gravitational field not to modify the Fisher information about the mass of a freely-falling probe, extractable through measurements of its position. We discover that, while in a uniform field quantum probes satisfy our formulation of the WEP exactly, gravity gradients can encode nontrivial information about the particle’s mass in its wavefunction, leading to violations of the WEP. - Highlights: • Can quantum probes under gravity be approximated as test-bodies? • A formulation of the weak equivalence principle for quantum probes is proposed. • Quantum probes are found to violate it as a matter of principle.

  4. Can quantum probes satisfy the weak equivalence principle?

    International Nuclear Information System (INIS)

    Seveso, Luigi; Paris, Matteo G.A.

    2017-01-01

    We address the question whether quantum probes in a gravitational field can be considered as test particles obeying the weak equivalence principle (WEP). A formulation of the WEP is proposed which applies also in the quantum regime, while maintaining the physical content of its classical counterpart. Such formulation requires the introduction of a gravitational field not to modify the Fisher information about the mass of a freely-falling probe, extractable through measurements of its position. We discover that, while in a uniform field quantum probes satisfy our formulation of the WEP exactly, gravity gradients can encode nontrivial information about the particle’s mass in its wavefunction, leading to violations of the WEP. - Highlights: • Can quantum probes under gravity be approximated as test-bodies? • A formulation of the weak equivalence principle for quantum probes is proposed. • Quantum probes are found to violate it as a matter of principle.

  5. Cosmological equivalence principle and the weak-field limit

    International Nuclear Information System (INIS)

    Wiltshire, David L.

    2008-01-01

    The strong equivalence principle is extended in application to averaged dynamical fields in cosmology to include the role of the average density in the determination of inertial frames. The resulting cosmological equivalence principle is applied to the problem of synchronization of clocks in the observed universe. Once density perturbations grow to give density contrasts of order 1 on scales of tens of megaparsecs, the integrated deceleration of the local background regions of voids relative to galaxies must be accounted for in the relative synchronization of clocks of ideal observers who measure an isotropic cosmic microwave background. The relative deceleration of the background can be expected to represent a scale in which weak-field Newtonian dynamics should be modified to account for dynamical gradients in the Ricci scalar curvature of space. This acceleration scale is estimated using the best-fit nonlinear bubble model of the universe with backreaction. At redshifts z -10 ms -2 , is small, when integrated over the lifetime of the universe it amounts to an accumulated relative difference of 38% in the rate of average clocks in galaxies as compared to volume-average clocks in the emptiness of voids. A number of foundational aspects of the cosmological equivalence principle are also discussed, including its relation to Mach's principle, the Weyl curvature hypothesis, and the initial conditions of the universe.

  6. Uniformly accelerating charged particles. A threat to the equivalence principle

    International Nuclear Information System (INIS)

    Lyle, Stephen N.

    2008-01-01

    There has been a long debate about whether uniformly accelerated charges should radiate electromagnetic energy and how one should describe their worldline through a flat spacetime, i.e., whether the Lorentz-Dirac equation is right. There are related questions in curved spacetimes, e.g., do different varieties of equivalence principle apply to charged particles, and can a static charge in a static spacetime radiate electromagnetic energy? The problems with the LD equation in flat spacetime are spelt out in some detail here, and its extension to curved spacetime is discussed. Different equivalence principles are compared and some vindicated. The key papers are discussed in detail and many of their conclusions are significantly revised by the present solution. (orig.)

  7. Tests of the equivalence principle with neutral kaons

    CERN Document Server

    Apostolakis, Alcibiades J; Backenstoss, Gerhard; Bargassa, P; Behnke, O; Benelli, A; Bertin, V; Blanc, F; Bloch, P; Carlson, P J; Carroll, M; Cawley, E; Chardin, G; Chertok, M B; Danielsson, M; Dejardin, M; Derré, J; Ealet, A; Eleftheriadis, C; Faravel, L; Fetscher, W; Fidecaro, Maria; Filipcic, A; Francis, D; Fry, J; Gabathuler, Erwin; Gamet, R; Gerber, H J; Go, A; Haselden, A; Hayman, P J; Henry-Coüannier, F; Hollander, R W; Jon-And, K; Kettle, P R; Kokkas, P; Kreuger, R; Le Gac, R; Leimgruber, F; Mandic, I; Manthos, N; Marel, Gérard; Mikuz, M; Miller, J; Montanet, François; Müller, A; Nakada, Tatsuya; Pagels, B; Papadopoulos, I M; Pavlopoulos, P; Polivka, G; Rickenbach, R; Roberts, B L; Ruf, T; Sakelliou, L; Schäfer, M; Schaller, L A; Schietinger, T; Schopper, A; Tauscher, Ludwig; Thibault, C; Touchard, F; Touramanis, C; van Eijk, C W E; Vlachos, S; Weber, P; Wigger, O; Wolter, M; Zavrtanik, D; Zimmerman, D; Ellis, Jonathan Richard; Mavromatos, Nikolaos E; Nanopoulos, Dimitri V

    1999-01-01

    We test the Principle of Equivalence for particles and antiparticles, using CPLEAR data on tagged Pkao and Pkab decays into $pi^+ pi^-$. For the first time, we search for possible annual, monthly and diurnal modulations of the observables $|eta_{+-}|$ and $phi _{+-}$, that could be correlated with variations in astrophysical potentials. Within the accuracy of CPLEAR, the measured values of $|eta _{+-}|$ and $phi _{+-}$ are found not to be correlated with changes of the gravitational potential. We analyze data assuming effective scalar, vector and tensor interactions, and we conclude that the Principle of Equivalence between particles and antiparticles holds to a level of $6.5$, $4.3$ and $1.8 imes 10^{-9}$, respectively, for scalar, vector and tensor potentials originating from the Sun with a range much greater than the distance Earth-Sun. We also study energy-dependent effects that might arise from vector or tensor interactions. Finally, we compile upper limits on the gravitational coupling difference betwee...

  8. Einstein's Equivalence Principle and Invalidity of Thorne's Theory for LIGO

    Directory of Open Access Journals (Sweden)

    Lo C. Y.

    2006-04-01

    Full Text Available The theoretical foundation of LIGO's design is based on the equation of motion derived by Thorne. His formula, motivated by Einstein's theory of measurement, shows that the gravitational wave-induced displacement of a mass with respect to an object is proportional to the distance from the object. On the other hand, based on the observed bending of light and Einstein's equivalence principle, it is concluded that such induced displacement has nothing to do with the distance from another object. It is shown that the derivation of Thorne's formula has invalid assumptions that make it inapplicable to LIGO. This is a good counter example for those who claimed that Einstein's equivalence principle is not important or even irrelevant.

  9. Relativity and equivalence principles in the gauge theory of gravitation

    International Nuclear Information System (INIS)

    Ivanenko, D.; Sardanashvili, G.

    1981-01-01

    Roles of relativity (RP) and equivalence principles (EP) in the gauge theory of gravity are shown. RP in the gravitational theory in formalism of laminations can be formulated as requirement of covariance of equations relative to the GL + (4, R)(X) gauge group. In such case RP turns out to be identical to the gauge principle in the gauge theory of a group of outer symmetries, and the gravitational theory can be directly constructed as the gauge theory. In general relativity theory the equivalence theory adds RP and is intended for description of transition to a special relativity theory in some system of reference. The approach described takes into account that in the gauge theory, besides gauge fields under conditions of spontaneous symmetry breaking, the Goldstone and Higgs fields can also arise, to which the gravitational metric field is related, what is the sequence of taking account of RP in the gauge theory of gravitation [ru

  10. Density matrix in quantum electrodynamics, equivalence principle and Hawking effect

    International Nuclear Information System (INIS)

    Frolov, V.P.; Gitman, D.M.

    1978-01-01

    The expression for the density matrix describing particles of one sort (electrons or positrons) created by an external electromagnetic field from the vacuum is obtained. The explicit form of the density matrix is found for the case of constant and uniform electric field. Arguments are given for the presence of a connection between the thermal nature of the density matrix describing particles created by the gravitational field of a black hole and the equivalence principle. (author)

  11. Acceleration Measurements Using Smartphone Sensors: Dealing with the Equivalence Principle

    OpenAIRE

    Monteiro, Martín; Cabeza, Cecilia; Martí, Arturo C.

    2014-01-01

    Acceleration sensors built into smartphones, i-pads or tablets can conveniently be used in the physics laboratory. By virtue of the equivalence principle, a sensor fixed in a non-inertial reference frame cannot discern between a gravitational field and an accelerated system. Accordingly, acceleration values read by these sensors must be corrected for the gravitational component. A physical pendulum was studied by way of example, and absolute acceleration and rotation angle values were derived...

  12. Phenomenology of the Equivalence Principle with Light Scalars

    OpenAIRE

    Damour, Thibault; Donoghue, John F.

    2010-01-01

    Light scalar particles with couplings of sub-gravitational strength, which can generically be called 'dilatons', can produce violations of the equivalence principle. However, in order to understand experimental sensitivities one must know the coupling of these scalars to atomic systems. We report here on a study of the required couplings. We give a general Lagrangian with five independent dilaton parameters and calculate the "dilaton charge" of atomic systems for each of these. Two combinatio...

  13. The Equivalence Principle and Anomalous Magnetic Moment Experiments

    OpenAIRE

    Alvarez, C.; Mann, R. B.

    1995-01-01

    We investigate the possibility of testing of the Einstein Equivalence Principle (EEP) using measurements of anomalous magnetic moments of elementary particles. We compute the one loop correction for the $g-2$ anomaly within the class of non metric theories of gravity described by the \\tmu formalism. We find several novel mechanisms for breaking the EEP whose origin is due purely to radiative corrections. We discuss the possibilities of setting new empirical constraints on these effects.

  14. Equivalence principle and quantum mechanics: quantum simulation with entangled photons.

    Science.gov (United States)

    Longhi, S

    2018-01-15

    Einstein's equivalence principle (EP) states the complete physical equivalence of a gravitational field and corresponding inertial field in an accelerated reference frame. However, to what extent the EP remains valid in non-relativistic quantum mechanics is a controversial issue. To avoid violation of the EP, Bargmann's superselection rule forbids a coherent superposition of states with different masses. Here we suggest a quantum simulation of non-relativistic Schrödinger particle dynamics in non-inertial reference frames, which is based on the propagation of polarization-entangled photon pairs in curved and birefringent optical waveguides and Hong-Ou-Mandel quantum interference measurement. The photonic simulator can emulate superposition of mass states, which would lead to violation of the EP.

  15. Supersymmetric QED at finite temperature and the principle of equivalence

    International Nuclear Information System (INIS)

    Robinett, R.W.

    1985-01-01

    Unbroken supersymmetric QED is examined at finite temperature and it is shown that the scalar and spinor members of a chiral superfield acquire different temperature-dependent inertial masses. By considering the renormalization of the energy-momentum tensor it is also shown that the T-dependent scalar-spinor gravitational masses are also no longer degenerate and, moreover, are different from their T-dependent inertial mass shifts implying a violation of the equivalence principle. The temperature-dependent corrections to the spinor (g-2) are also calculated and found not to vanish

  16. Cosmology with equivalence principle breaking in the dark sector

    International Nuclear Information System (INIS)

    Keselman, Jose Ariel; Nusser, Adi; Peebles, P. J. E.

    2010-01-01

    A long-range force acting only between nonbaryonic particles would be associated with a large violation of the weak equivalence principle. We explore cosmological consequences of this idea, which we label ReBEL (daRk Breaking Equivalence principLe). A high resolution hydrodynamical simulation of the distributions of baryons and dark matter confirms our previous findings that a ReBEL force of comparable strength to gravity on comoving scales of about 1 h -1 Mpc causes voids between the concentrations of large galaxies to be more nearly empty, suppresses accretion of intergalactic matter onto galaxies at low redshift, and produces an early generation of dense dark-matter halos. A preliminary analysis indicates the ReBEL scenario is consistent with the one-dimensional power spectrum of the Lyman-Alpha forest and the three-dimensional galaxy autocorrelation function. Segregation of baryons and DM in galaxies and systems of galaxies is a strong prediction of ReBEL. ReBEL naturally correlates the baryon mass fraction in groups and clusters of galaxies with the system mass, in agreement with recent measurements.

  17. Test of the Equivalence Principle in an Einstein Elevator

    Science.gov (United States)

    Shapiro, Irwin I.; Glashow, S.; Lorenzini, E. C.; Cosmo, M. L.; Cheimets, P. N.; Finkelstein, N.; Schneps, M.

    2005-01-01

    This Annual Report illustrates the work carried out during the last grant-year activity on the Test of the Equivalence Principle in an Einstein Elevator. The activity focused on the following main topics: (1) analysis and conceptual design of a detector configuration suitable for the flight tests; (2) development of techniques for extracting a small signal from data strings with colored and white noise; (3) design of the mechanism that spins and releases the instrument package inside the cryostat; and (4) experimental activity carried out by our non-US partners (a summary is shown in this report). The analysis and conceptual design of the flight-detector (point 1) was focused on studying the response of the differential accelerometer during free fall, in the presence of errors and precession dynamics, for various detector's configurations. The goal was to devise a detector configuration in which an Equivalence Principle violation (EPV) signal at the sensitivity threshold level can be successfully measured and resolved out of a much stronger dynamics-related noise and gravity gradient. A detailed analysis and comprehensive simulation effort led us to a detector's design that can accomplish that goal successfully.

  18. High energy cosmic neutrinos and the equivalence principle

    International Nuclear Information System (INIS)

    Minakata, H.

    1996-01-01

    Observation of ultra-high energy neutrinos, in particular detection of ν τ , from cosmologically distant sources like active galactic nuclei (AGN) opens new possibilities to search for neutrino flavor conversion. We consider the effects of violation of the equivalence principle (VEP) on propagation of these cosmic neutrinos. In particular, we discuss two effects: (1) the oscillations of neutrinos due to VEP in the gravitational field of our Galaxy and in the intergalactic space; (2) resonance flavor conversion driven by the gravitational potential of AGN. We show that ultra-high energies of the neutrinos as well as cosmological distances to AGN, or strong AGN gravitational potential allow to improve the accuracy of testing of the equivalence principle by 25 orders of magnitude for massless neutrinos (Δf ∼ 10 -41 ) and by 11 orders of magnitude for massive neutrinos (Δf ∼ 10 -28 x (Δm 2 /1eV 2 )). The experimental signatures of the transitions induced by VEP are discussed. (author). 17 refs

  19. A homogeneous static gravitational field and the principle of equivalence

    International Nuclear Information System (INIS)

    Chernikov, N.A.

    2001-01-01

    In this paper any gravitational field (both in the Einsteinian case and in the Newtonian case) is described by the connection, called gravitational. A homogeneous static gravitational field is considered in the four-dimensional area z>0 of a space-time with Cartesian coordinates x, y, z, and t. Such field can be created by masses, disposed outside the area z>0 with a density distribution independent of x, y, and t. Remarkably, in the four-dimensional area z>0, together with the primitive background connection, the primitive gravitational connection has been derived. In concordance with the Principle of Equivalence all components of such gravitational connection are equal to zero in the uniformly accelerated frame system, in which the gravitational force of attraction is balanced by the inertial force. However, all components of such background connection are equal to zero in the resting frame system, but not in the accelerated frame system

  20. The equivalence principle and the gravitational constant in experimental relativity

    International Nuclear Information System (INIS)

    Spallicci, A.D.A.M.

    1988-01-01

    Fischbach's analysis of the Eotvos experiment, showing an embedded fifth force, has stressed the importance of further tests of the Equivalence Principle (EP). From Galilei and Newton, the EP played the role of a postulate for all gravitational physics and mechanics (weak EP), until Einstein, who extended the validity of the EP to all physics (strong EP). After Fischbach's publication on the fifth force, several experiments have been performed or simply proposed to test the WEP. They are concerned with possible gravitational potential anomalies, depending upon distances or matter composition. While the low level of accuracy with which the gravitational constant G is known has been recognized, experiments have been proposed to test G in the range from few cm until 200 m. This paper highlights the different features of the proposed space experiments. Possible implications on the metric formalism for objects in low potential and slow motion are briefly indicated

  1. Testing Einstein's Equivalence Principle With Fast Radio Bursts.

    Science.gov (United States)

    Wei, Jun-Jie; Gao, He; Wu, Xue-Feng; Mészáros, Peter

    2015-12-31

    The accuracy of Einstein's equivalence principle (EEP) can be tested with the observed time delays between correlated particles or photons that are emitted from astronomical sources. Assuming as a lower limit that the time delays are caused mainly by the gravitational potential of the Milky Way, we prove that fast radio bursts (FRBs) of cosmological origin can be used to constrain the EEP with high accuracy. Taking FRB 110220 and two possible FRB/gamma-ray burst (GRB) association systems (FRB/GRB 101011A and FRB/GRB 100704A) as examples, we obtain a strict upper limit on the differences of the parametrized post-Newtonian parameter γ values as low as [γ(1.23  GHz)-γ(1.45  GHz)]radio energies, improving by 1 to 2 orders of magnitude the previous results at other energies based on supernova 1987A and GRBs.

  2. Test of the Equivalence Principle in an Einstein Elevator

    Science.gov (United States)

    Shapiro, Irwin I.; Glashow, S.; Lorenzini, E. C.; Cosmo, M. L.; Cheimets, P. N.; Finkelstein, N.; Schneps, M.

    2004-01-01

    The scientific goal of the experiment is to test the equality of gravitational and inertial mass (i.e., to test the Principle of Equivalence) by measuring the independence of the rate of fall of bodies from their compositions. The measurement is accomplished by measuring the relative displacement (or equivalently acceleration) of two falling bodies of different materials which are the proof masses of a differential accelerometer spinning about an horizontal axis to modulate a possible violation signal. A non-zero differential acceleration appearing at the signal frequency will indicate a violation of the Equivalence Principle. The goal of the experiment is to measure the Eotvos ratio og/g (differential acceleration/common acceleration) with a targeted accuracy that is about two orders of magnitude better than the state of the art (presently at several parts in 10(exp 13). The analyses carried out during this first grant year have focused on: (1) evaluation of possible shapes for the proof masses to meet the requirements on the higher-order mass moment disturbances generated by the falling capsule; (2) dynamics of the instrument package and differential acceleration measurement in the presence of errors and imperfections; (3) computation of the inertia characteristic of the instrument package that enable a separation of the signal from the dynamics-related noise; (4) a revised thermal analysis of the instrument package in light of the new conceptual design of the cryostat; (5) the development of a dynamic and control model of the capsule attached to the gondola and balloon to define the requirements for the leveling mechanism (6) a conceptual design of the leveling mechanism that keeps the capsule aligned before release from the balloon; and (7) a new conceptual design of the customized cryostat and a preliminary valuation of its cost. The project also involves an international cooperation with the Institute of Space Physics (IFSI) in Rome, Italy. The group at IFSI

  3. Gravitational Lagrangians, Mach's Principle, and the Equivalence Principle in an Expanding Universe

    Science.gov (United States)

    Essén, Hanno

    2014-08-01

    Gravitational Lagrangians as derived by Fock for the Einstein-Infeld-Hoffmann approach, and by Kennedy assuming only a fourth rank tensor interaction, contain long range interactions. Here we investigate how these affect the local dynamics when integrated over an expanding universe out to the Hubble radius. Taking the cosmic expansion velocity into account in a heuristic manner it is found that these long range interactions imply Mach's principle, provided the universe has the critical density, and that mass is renormalized. Suitable higher order additions to the Lagrangians make the formalism consistent with the equivalence principle.

  4. Testing Einstein's Equivalence Principle With Fast Radio Bursts

    Science.gov (United States)

    Wei, Jun-Jie; Gao, He; Wu, Xue-Feng; Mészáros, Peter

    2015-12-01

    The accuracy of Einstein's equivalence principle (EEP) can be tested with the observed time delays between correlated particles or photons that are emitted from astronomical sources. Assuming as a lower limit that the time delays are caused mainly by the gravitational potential of the Milky Way, we prove that fast radio bursts (FRBs) of cosmological origin can be used to constrain the EEP with high accuracy. Taking FRB 110220 and two possible FRB/gamma-ray burst (GRB) association systems (FRB/GRB 101011A and FRB/GRB 100704A) as examples, we obtain a strict upper limit on the differences of the parametrized post-Newtonian parameter γ values as low as [γ (1.23 GHz )-γ (1.45 GHz )] <4.36 ×10-9. This provides the most stringent limit up to date on the EEP through the relative differential variations of the γ parameter at radio energies, improving by 1 to 2 orders of magnitude the previous results at other energies based on supernova 1987A and GRBs.

  5. Corrosion principles and surface modification

    International Nuclear Information System (INIS)

    Kruger, J.

    1982-01-01

    This chapter examines the important strategies provided by the newer ideas of corrosion science and engineering that surface modification techniques must utilize to help prevent corrosion, especially the most damaging kind of aqueous corrosion, localized corrosion. Provides a brief introduction to the principles underlying the phenomenon of corrosion in order to use them to discuss surface modification strategies to combat corrosion. Discusses the electrochemistry of corrosion; the thermodynamics of corrosion; the kinetics of corrosion; thermodynamic strategies; and kinetic strategies (formation of more protective passive films; resistance to breakdown; ductility; repassivation)

  6. The Bohr--Einstein ''weighing-of-energy'' debate and the principle of equivalence

    International Nuclear Information System (INIS)

    Hughes, R.J.

    1990-01-01

    The Bohr--Einstein debate over the ''weighing of energy'' and the validity of the time--energy uncertainty relation is reexamined in the context of gravitation theories that do not respect the equivalence principle. Bohr's use of the equivalence principle is shown to be sufficient, but not necessary, to establish the validity of this uncertainty relation in Einstein's ''weighing-of-energy'' gedanken experiment. The uncertainty relation is shown to hold in any energy-conserving theory of gravity, and so a failure of the equivalence principle does not engender a failure of quantum mechanics. The relationship between the gravitational redshift and the equivalence principle is reviewed

  7. A Technique of Teaching the Principle of Equivalence at Ground Level

    Science.gov (United States)

    Lubrica, Joel V.

    2016-01-01

    This paper presents one way of demonstrating the Principle of Equivalence in the classroom. Teaching the Principle of Equivalence involves someone experiencing acceleration through empty space, juxtaposed with the daily encounter with gravity. This classroom activity is demonstrated with a water-filled bottle containing glass marbles and…

  8. Conditions needed to give meaning to rad-equivalence principle

    International Nuclear Information System (INIS)

    Latarjet, R.

    1980-01-01

    To legislate on mutagenic chemical pollution the problem to be faced is similar to that tackled about 30 years ago regarding pollution by ionizing radiations. It would be useful to benefit from the work of these 30 years by establishing equivalences, if possible, between chemical mutagens and radiations. Inevitable mutagenic pollutions are considered here, especially those associated with fuel based energy production. As with radiations the legislation must derive from a compromise between the harmful and beneficial effects of the polluting system. When deciding on tolerance doses it is necessary to safeguard the biosphere without inflicting excessive restrictions on industry and on the economy. The present article discusses the conditions needed to give meaning to the notion of rad-equivalence. Some examples of already established equivalences are given, together with the first practical consequences which emerge [fr

  9. Development of dose equivalent meters based on microdosimetric principles

    International Nuclear Information System (INIS)

    Booz, J.

    1984-01-01

    In this paper, the employment of microdosimetric dose-equivalent meters in radiation protection is described considering the advantages of introducing microdosimetric methods into radiation protection, the technical suitability of such instruments for measuring dose equivalent, and finally technical requirements, constraints and solutions together with some examples of instruments and experimental results. The advantage of microdosimetric methods in radiation protection is illustrated with the evaluation of dose-mean quality factors in radiation fields of unknown composition and with the methods of evaluating neutron- and gamma-dose fractions. - It is shown that there is good correlation between dose-mean lineal energy, anti ysub(anti D), and the ICRP quality factor. - Neutron- and gamma-dose fractions of unknown radiation fields can be evaluated with microdosimetric proportional counters without recurrence to other instruments and methods. The problems of separation are discussed. The technical suitability of microdosimetric instruments for measuring dose equivalent is discussed considering the energy response to neutrons and photons and the sensitivity in terms of dose-equivalent rate. Then, considering technical requirements, constraints, and solutions, the problem of the large dynamic range in LET, the large dynamic range in pulse rate, geometry of sensitive volume and electrodes, evaluation of dose-mean quality factors, calibration methods, and uncertainties are discussed. (orig.)

  10. The Satellite Test of the Equivalence Principle (STEP)

    Science.gov (United States)

    2004-01-01

    STEP will carry concentric test masses to Earth orbit to test a fundamental assumption underlying Einstein's theory of general relativity: that gravitational mass is equivalent to inertial mass. STEP is a 21st-century version of the test that Galileo is said to have performed by dropping a carnon ball and a musket ball simultaneously from the top of the Leaning Tower of Pisa to compare their accelerations. During the STEP experiment, four pairs of test masses will be falling around the Earth, and their accelerations will be measured by superconducting quantum interference devices (SQUIDS). The extended time sensitivity of the instruments will allow the measurements to be a million times more accurate than those made in modern ground-based tests.

  11. On experimental testing of the weak equivalence principle for the neutron

    International Nuclear Information System (INIS)

    Pokotilovskij, Yu.N.

    1994-01-01

    The considerations is presented of the experimental situation with the verification of the weak equivalence principle for the neutron. The direct method is proposed to significantly increase (to ∼ 10 -6 ) the precision of the equivalence principle for the neutron in the Galilei type experiment, which uses the thin-film Fabri-Perot interferometer and precise time-of-flight spectrometry of ultracold neutrons

  12. Test of the Equivalence Principle in the Dark sector on galactic scales

    International Nuclear Information System (INIS)

    Mohapi, N.; Hees, A.; Larena, J.

    2016-01-01

    The Einstein Equivalence Principle is a fundamental principle of the theory of General Relativity. While this principle has been thoroughly tested with standard matter, the question of its validity in the Dark sector remains open. In this paper, we consider a general tensor-scalar theory that allows to test the equivalence principle in the Dark sector by introducing two different conformal couplings to standard matter and to Dark matter. We constrain these couplings by considering galactic observations of strong lensing and of velocity dispersion. Our analysis shows that, in the case of a violation of the Einstein Equivalence Principle, data favour violations through coupling strengths that are of opposite signs for ordinary and Dark matter. At the same time, our analysis does not show any significant deviations from General Relativity

  13. Quantum mechanics in noninertial reference frames: Violations of the nonrelativistic equivalence principle

    International Nuclear Information System (INIS)

    Klink, W.H.; Wickramasekara, S.

    2014-01-01

    In previous work we have developed a formulation of quantum mechanics in non-inertial reference frames. This formulation is grounded in a class of unitary cocycle representations of what we have called the Galilean line group, the generalization of the Galilei group that includes transformations amongst non-inertial reference frames. These representations show that in quantum mechanics, just as is the case in classical mechanics, the transformations to accelerating reference frames give rise to fictitious forces. A special feature of these previously constructed representations is that they all respect the non-relativistic equivalence principle, wherein the fictitious forces associated with linear acceleration can equivalently be described by gravitational forces. In this paper we exhibit a large class of cocycle representations of the Galilean line group that violate the equivalence principle. Nevertheless the classical mechanics analogue of these cocycle representations all respect the equivalence principle. -- Highlights: •A formulation of Galilean quantum mechanics in non-inertial reference frames is given. •The key concept is the Galilean line group, an infinite dimensional group. •A large class of general cocycle representations of the Galilean line group is constructed. •These representations show violations of the equivalence principle at the quantum level. •At the classical limit, no violations of the equivalence principle are detected

  14. Neutrino oscillations in non-inertial frames and the violation of the equivalence principle neutrino mixing induced by the equivalence principle violation

    International Nuclear Information System (INIS)

    Lambiase, G.

    2001-01-01

    Neutrino oscillations are analyzed in an accelerating and rotating reference frame, assuming that the gravitational coupling of neutrinos is flavor dependent, which implies a violation of the equivalence principle. Unlike the usual studies in which a constant gravitational field is considered, such frames could represent a more suitable framework for testing if a breakdown of the equivalence principle occurs, due to the possibility to modulate the (simulated) gravitational field. The violation of the equivalence principle implies, for the case of a maximal gravitational mixing angle, the presence of an off-diagonal term in the mass matrix. The consequences on the evolution of flavor (mass) eigenstates of such a term are analyzed for solar (oscillations in the vacuum) and atmospheric neutrinos. We calculate the flavor oscillation probability in the non-inertial frame, which does depend on its angular velocity and linear acceleration, as well as on the energy of neutrinos, the mass-squared difference between two mass eigenstates, and on the measure of the degree of violation of the equivalence principle (Δγ). In particular, we find that the energy dependence disappears for vanishing mass-squared difference, unlike the result obtained by Gasperini, Halprin, Leung, and other physical mechanisms proposed as a viable explanation of neutrino oscillations. Estimations on the upper values of Δγ are inferred for a rotating observer (with vanishing linear acceleration) comoving with the earth, hence ω∝7.10 -5 rad/sec, and all other alternative mechanisms generating the oscillation phenomena have been neglected. In this case we find that the constraints on Δγ are given by Δγ≤10 2 for solar neutrinos and Δγ≤10 6 for atmospheric neutrinos. (orig.)

  15. The c equivalence principle and the correct form of writing Maxwell's equations

    International Nuclear Information System (INIS)

    Heras, Jose A

    2010-01-01

    It is well known that the speed c u =1/√(ε 0 μ 0 ) is obtained in the process of defining SI units via action-at-a-distance forces, like the force between two static charges and the force between two long and parallel currents. The speed c u is then physically different from the observed speed of propagation c associated with electromagnetic waves in vacuum. However, repeated experiments have led to the numerical equality c u = c, which we have called the c equivalence principle. In this paper we point out that ∇xE=-[1/(ε 0 μ 0 c 2 )]∂B/∂t is the correct form of writing Faraday's law when the c equivalence principle is not assumed. We also discuss the covariant form of Maxwell's equations without assuming the c equivalence principle.

  16. Test masses for the G-POEM test of the weak equivalence principle

    International Nuclear Information System (INIS)

    Reasenberg, Robert D; Phillips, James D; Popescu, Eugeniu M

    2011-01-01

    We describe the design of the test masses that are used in the 'ground-based principle of equivalence measurement' test of the weak equivalence principle. The main features of the design are the incorporation of corner cubes and the use of mass removal and replacement to create pairs of test masses with different test substances. The corner cubes allow for the vertical separation of the test masses to be measured with picometer accuracy by SAO's unique tracking frequency laser gauge, while the mass removal and replacement operations are arranged so that the test masses incorporating different test substances have nominally identical gravitational properties. (papers)

  17. Consistency of the Mach principle and the gravitational-to-inertial mass equivalence principle

    International Nuclear Information System (INIS)

    Granada, Kh.K.; Chubykalo, A.E.

    1990-01-01

    Kinematics of the system, composed of two bodies, interacting with each other according to inverse-square law, was investigated. It is shown that the Mach principle, earlier rejected by the general relativity theory, can be used as an alternative for the absolute space concept, if it is proposed, that distant star background dictates both inertial and gravitational mass of a body

  18. Strong quantum violation of the gravitational weak equivalence principle by a non-Gaussian wave packet

    International Nuclear Information System (INIS)

    Chowdhury, P; Majumdar, A S; Sinha, S; Home, D; Mousavi, S V; Mozaffari, M R

    2012-01-01

    The weak equivalence principle of gravity is examined at the quantum level in two ways. First, the position detection probabilities of particles described by a non-Gaussian wave packet projected upwards against gravity around the classical turning point and also around the point of initial projection are calculated. These probabilities exhibit mass dependence at both these points, thereby reflecting the quantum violation of the weak equivalence principle. Second, the mean arrival time of freely falling particles is calculated using the quantum probability current, which also turns out to be mass dependent. Such a mass dependence is shown to be enhanced by increasing the non-Gaussianity parameter of the wave packet, thus signifying a stronger violation of the weak equivalence principle through a greater departure from Gaussianity of the initial wave packet. The mass dependence of both the position detection probabilities and the mean arrival time vanishes in the limit of large mass. Thus, compatibility between the weak equivalence principle and quantum mechanics is recovered in the macroscopic limit of the latter. A selection of Bohm trajectories is exhibited to illustrate these features in the free fall case. (paper)

  19. MICROSCOPE Mission: First Results of a Space Test of the Equivalence Principle.

    Science.gov (United States)

    Touboul, Pierre; Métris, Gilles; Rodrigues, Manuel; André, Yves; Baghi, Quentin; Bergé, Joël; Boulanger, Damien; Bremer, Stefanie; Carle, Patrice; Chhun, Ratana; Christophe, Bruno; Cipolla, Valerio; Damour, Thibault; Danto, Pascale; Dittus, Hansjoerg; Fayet, Pierre; Foulon, Bernard; Gageant, Claude; Guidotti, Pierre-Yves; Hagedorn, Daniel; Hardy, Emilie; Huynh, Phuong-Anh; Inchauspe, Henri; Kayser, Patrick; Lala, Stéphanie; Lämmerzahl, Claus; Lebat, Vincent; Leseur, Pierre; Liorzou, Françoise; List, Meike; Löffler, Frank; Panet, Isabelle; Pouilloux, Benjamin; Prieur, Pascal; Rebray, Alexandre; Reynaud, Serge; Rievers, Benny; Robert, Alain; Selig, Hanns; Serron, Laura; Sumner, Timothy; Tanguy, Nicolas; Visser, Pieter

    2017-12-08

    According to the weak equivalence principle, all bodies should fall at the same rate in a gravitational field. The MICROSCOPE satellite, launched in April 2016, aims to test its validity at the 10^{-15} precision level, by measuring the force required to maintain two test masses (of titanium and platinum alloys) exactly in the same orbit. A nonvanishing result would correspond to a violation of the equivalence principle, or to the discovery of a new long-range force. Analysis of the first data gives δ(Ti,Pt)=[-1±9(stat)±9(syst)]×10^{-15} (1σ statistical uncertainty) for the titanium-platinum Eötvös parameter characterizing the relative difference in their free-fall accelerations.

  20. MICROSCOPE Mission: First Results of a Space Test of the Equivalence Principle

    Science.gov (United States)

    Touboul, Pierre; Métris, Gilles; Rodrigues, Manuel; André, Yves; Baghi, Quentin; Bergé, Joël; Boulanger, Damien; Bremer, Stefanie; Carle, Patrice; Chhun, Ratana; Christophe, Bruno; Cipolla, Valerio; Damour, Thibault; Danto, Pascale; Dittus, Hansjoerg; Fayet, Pierre; Foulon, Bernard; Gageant, Claude; Guidotti, Pierre-Yves; Hagedorn, Daniel; Hardy, Emilie; Huynh, Phuong-Anh; Inchauspe, Henri; Kayser, Patrick; Lala, Stéphanie; Lämmerzahl, Claus; Lebat, Vincent; Leseur, Pierre; Liorzou, Françoise; List, Meike; Löffler, Frank; Panet, Isabelle; Pouilloux, Benjamin; Prieur, Pascal; Rebray, Alexandre; Reynaud, Serge; Rievers, Benny; Robert, Alain; Selig, Hanns; Serron, Laura; Sumner, Timothy; Tanguy, Nicolas; Visser, Pieter

    2017-12-01

    According to the weak equivalence principle, all bodies should fall at the same rate in a gravitational field. The MICROSCOPE satellite, launched in April 2016, aims to test its validity at the 10-15 precision level, by measuring the force required to maintain two test masses (of titanium and platinum alloys) exactly in the same orbit. A nonvanishing result would correspond to a violation of the equivalence principle, or to the discovery of a new long-range force. Analysis of the first data gives δ (Ti ,Pt )=[-1 ±9 (stat)±9 (syst)]×10-15 (1 σ statistical uncertainty) for the titanium-platinum Eötvös parameter characterizing the relative difference in their free-fall accelerations.

  1. Equivalence principle, CP violations, and the Higgs-like boson mass

    International Nuclear Information System (INIS)

    Bellucci, S.; Faraoni, V.

    1994-01-01

    We consider the violation of the equivalence principle induced by a massive gravivector, i.e., the partner of the graviton in N>1 supergravity. The present limits on this violation allow us to obtain a lower bound on the vacuum expectation value of the scalar field that gives the gravivector its mass. We consider also the effective neutral kaon mass difference induced by the gravivector and compare the result with the experimental data on the CP-violation parameter ε

  2. Quantum Field Theoretic Derivation of the Einstein Weak Equivalence Principle Using Emqg Theory

    OpenAIRE

    Ostoma, Tom; Trushyk, Mike

    1999-01-01

    We provide a quantum field theoretic derivation of Einstein's Weak Equivalence Principle of general relativity using a new quantum gravity theory proposed by the authors called Electro-Magnetic Quantum Gravity or EMQG (ref. 1). EMQG is based on a new theory of inertia (ref. 5) proposed by R. Haisch, A. Rueda, and H. Puthoff (which we modified and called Quantum Inertia). Quantum Inertia states that classical Newtonian Inertia is a property of matter due to the strictly local electrical force ...

  3. Weak principle of equivalence and gauge theory of tetrad aravitational field

    International Nuclear Information System (INIS)

    Tunyak, V.N.

    1978-01-01

    It is shown that, unlike the tetrade formulation of the general relativity theory derived from the requirement on the Poincare group localization, the tetrade gravitation theory corresponding to the Trader formulation of the weak equivalence principle, where the nongravitational-matter Lagrangian is the direct covariant generalization of the partial relativistic expression on the Riemann space-time is incompatible with the known method for deriving the calibration theory of the tetrade gravitation field

  4. The c equivalence principle and the correct form of writing Maxwell's equations

    Energy Technology Data Exchange (ETDEWEB)

    Heras, Jose A, E-mail: herasgomez@gmail.co [Universidad Autonoma Metropolitana Unidad Azcapotzalco, Av. San Pablo No. 180, Col. Reynosa, 02200, Mexico DF (Mexico)

    2010-09-15

    It is well known that the speed c{sub u}=1/{radical}({epsilon}{sub 0{mu}0}) is obtained in the process of defining SI units via action-at-a-distance forces, like the force between two static charges and the force between two long and parallel currents. The speed c{sub u} is then physically different from the observed speed of propagation c associated with electromagnetic waves in vacuum. However, repeated experiments have led to the numerical equality c{sub u} = c, which we have called the c equivalence principle. In this paper we point out that {nabla}xE=-[1/({epsilon}{sub 0}{mu}{sub 0}c{sup 2})]{partial_derivative}B/{partial_derivative}t is the correct form of writing Faraday's law when the c equivalence principle is not assumed. We also discuss the covariant form of Maxwell's equations without assuming the c equivalence principle.

  5. Mars Seasonal Polar Caps as a Test of the Equivalence Principle

    Science.gov (United States)

    Rubincam, Daivd Parry

    2011-01-01

    The seasonal polar caps of Mars can be used to test the equivalence principle in general relativity. The north and south caps, which are composed of carbon dioxide, wax and wane with the seasons. If the ratio of the inertial to gravitational masses of the caps differs from the same ratio for the rest of Mars, then the equivalence principle fails, Newton's third law fails, and the caps will pull Mars one way and then the other with a force aligned with the planet's spin axis. This leads to a secular change in Mars's along-track position in its orbit about the Sun, and to a secular change in the orbit's semimajor axis. The caps are a poor E6tv6s test of the equivalence principle, being 4 orders-of-magnitude weaker than laboratory tests and 7 orders-of-magnitude weaker than that found by lunar laser ranging; the reason is the small mass of the caps compared to Mars as a whole. The principal virtue of using Mars is that the caps contain carbon, an element not normally considered in such experiments. The Earth with its seasonal snow cover can also be used for a similar test.

  6. Mars seasonal polar caps as a test of the equivalence principle

    International Nuclear Information System (INIS)

    Rubincam, David Parry

    2011-01-01

    The seasonal polar caps of Mars can be used to test the equivalence principle in general relativity. The north and south caps, which are composed of carbon dioxide, wax and wane with the seasons. If the ratio of the inertial (passive) to gravitational (active) masses of the caps differs from the same ratio for the rest of Mars, then the equivalence principle fails, Newton's third law fails, and the caps will pull Mars one way and then the other with a force aligned with the planet's spin axis. This leads to a secular change in Mars's along-track position in its orbit about the Sun, and to a secular change in the orbit's semimajor axis. The caps are a poor Eoetvoes test of the equivalence principle, being 4 orders-of-magnitude weaker than laboratory tests and 7 orders-of-magnitude weaker than that found by lunar laser ranging; the reason is the small mass of the caps compared to Mars as a whole. The principal virtue of using Mars is that the caps contain carbon, an element not normally considered in such experiments. The Earth with its seasonal snow cover can also be used for a similar test.

  7. Local equivalence, surface-code states, and matroids

    International Nuclear Information System (INIS)

    Sarvepalli, Pradeep; Raussendorf, Robert

    2010-01-01

    Recently, Ji et al. disproved the local-unitary-local Clifford (LU-LC) conjecture and showed that the local unitary (LU) and local Clifford (LC) equivalence classes of the stabilizer states are not always the same. Despite the fact that this settles the LU-LC conjecture, a sufficient condition for stabilizer states that violate the LU-LC conjecture is not known. In this paper, we investigate further the properties of stabilizer states with respect to local equivalence. Our first result shows that there exist infinitely many stabilizer states that violate the LU-LC conjecture. In particular, we show that for all numbers of qubits n≥28, there exist distance-two stabilizer states which are counterexamples to the LU-LC conjecture. We prove that, for all odd n≥195, there exist stabilizer states with distance greater than two that are LU equivalent but not LC equivalent. Two important classes of stabilizer states that are of great interest in quantum computation are the cluster states and stabilizer states of the surface codes. We show that, under some minimal restrictions, both these classes of states preclude any counterexamples. In this context, we also show that the associated surface codes do not have any encoded non-Clifford transversal gates. We characterize the Calderbank-Shor-Steane (CSS) surface-code states in terms of a class of minor closed binary matroids. In addition to making a connection to an important open problem in binary matroid theory, this characterization does in some cases provide an efficient test for CSS states that are not counterexamples.

  8. Solar system and equivalence principle constraints on f(R) gravity by the chameleon approach

    International Nuclear Information System (INIS)

    Capozziello, Salvatore; Tsujikawa, Shinji

    2008-01-01

    We study constraints on f(R) dark energy models from solar system experiments combined with experiments on the violation of the equivalence principle. When the mass of an equivalent scalar field degree of freedom is heavy in a region with high density, a spherically symmetric body has a thin shell so that an effective coupling of the fifth force is suppressed through a chameleon mechanism. We place experimental bounds on the cosmologically viable models recently proposed in the literature that have an asymptotic form f(R)=R-λR c [1-(R c /R) 2n ] in the regime R>>R c . From the solar system constraints on the post-Newtonian parameter γ, we derive the bound n>0.5, whereas the constraints from the violations of the weak and strong equivalence principles give the bound n>0.9. This allows a possibility to find the deviation from the Λ-cold dark matter (ΛCDM) cosmological model. For the model f(R)=R-λR c (R/R c ) p with 0 -10 , which shows that this model is hardly distinguishable from the ΛCDM cosmology

  9. Five-dimensional projective unified theory and the principle of equivalence

    International Nuclear Information System (INIS)

    De Sabbata, V.; Gasperini, M.

    1984-01-01

    We investigate the physical consequences of a new five-dimensional projective theory unifying gravitation and electromagnetism. Solving the field equations in the linear approximation and in the static limit, we find that a celestial body would act as a source of a long-range scalar field, and that macroscopic test bodies with different internal structure would accelerate differently in the solar gravitational field; this seems to be in disagreement with the equivalence principle. To avoid this contradiction, we suggest a possible modification of the geometrical structure of the five-dimensional projective space

  10. The kernel G1(x,x') and the quantum equivalence principle

    International Nuclear Information System (INIS)

    Ceccatto, H.; Foussats, A.; Giacomini, H.; Zandron, O.

    1981-01-01

    In this paper, it is re-examined the formulation of the quantum equivalence principle (QEP) and its compatibility with the conditions which must be fulfilled by the kernel G 1 (x,x') is discussed. It is also determined the base of solutions which give the particle model in a curved space-time in terms of Cauchy's data for such a kernel. Finally, it is analyzed the creation of particles in this model by studying the time evolution of creation and annihilation operators. This method is an alternative to one that uses Bogoliubov's transformation as a mechanism of creation. (author)

  11. Null result for violation of the equivalence principle with free-fall rotating gyroscopes

    International Nuclear Information System (INIS)

    Luo, J.; Zhou, Z.B.; Nie, Y.X.; Zhang, Y.Z.

    2002-01-01

    The differential acceleration between a rotating mechanical gyroscope and a nonrotating one is directly measured by using a double free-fall interferometer, and no apparent differential acceleration has been observed at the relative level of 2x10 -6 . It means that the equivalence principle is still valid for rotating extended bodies, i.e., the spin-gravity interaction between the extended bodies has not been observed at this level. Also, to the limit of our experimental sensitivity, there is no observed asymmetrical effect or antigravity of the rotating gyroscopes as reported by Hayasaka et al

  12. Effective Inertial Frame in an Atom Interferometric Test of the Equivalence Principle

    Science.gov (United States)

    Overstreet, Chris; Asenbaum, Peter; Kovachy, Tim; Notermans, Remy; Hogan, Jason M.; Kasevich, Mark A.

    2018-05-01

    In an ideal test of the equivalence principle, the test masses fall in a common inertial frame. A real experiment is affected by gravity gradients, which introduce systematic errors by coupling to initial kinematic differences between the test masses. Here we demonstrate a method that reduces the sensitivity of a dual-species atom interferometer to initial kinematics by using a frequency shift of the mirror pulse to create an effective inertial frame for both atomic species. Using this method, we suppress the gravity-gradient-induced dependence of the differential phase on initial kinematic differences by 2 orders of magnitude and precisely measure these differences. We realize a relative precision of Δ g /g ≈6 ×10-11 per shot, which improves on the best previous result for a dual-species atom interferometer by more than 3 orders of magnitude. By reducing gravity gradient systematic errors to one part in 1 013 , these results pave the way for an atomic test of the equivalence principle at an accuracy comparable with state-of-the-art classical tests.

  13. Testing the Equivalence Principle and Lorentz Invariance with PeV Neutrinos from Blazar Flares.

    Science.gov (United States)

    Wang, Zi-Yi; Liu, Ruo-Yu; Wang, Xiang-Yu

    2016-04-15

    It was recently proposed that a giant flare of the blazar PKS B1424-418 at redshift z=1.522 is in association with a PeV-energy neutrino event detected by IceCube. Based on this association we here suggest that the flight time difference between the PeV neutrino and gamma-ray photons from blazar flares can be used to constrain the violations of equivalence principle and the Lorentz invariance for neutrinos. From the calculated Shapiro delay due to clusters or superclusters in the nearby universe, we find that violation of the equivalence principle for neutrinos and photons is constrained to an accuracy of at least 10^{-5}, which is 2 orders of magnitude tighter than the constraint placed by MeV neutrinos from supernova 1987A. Lorentz invariance violation (LIV) arises in various quantum-gravity theories, which predicts an energy-dependent velocity of propagation in vacuum for particles. We find that the association of the PeV neutrino with the gamma-ray outburst set limits on the energy scale of possible LIV to >0.01E_{pl} for linear LIV models and >6×10^{-8}E_{pl} for quadratic order LIV models, where E_{pl} is the Planck energy scale. These are the most stringent constraints on neutrino LIV for subluminal neutrinos.

  14. Galactic Shapiro delay to the Crab pulsar and limit on weak equivalence principle violation

    International Nuclear Information System (INIS)

    Desai, Shantanu; Kahya, Emre

    2018-01-01

    We calculate the total galactic Shapiro delay to the Crab pulsar by including the contributions from the dark matter as well as baryonic matter along the line of sight. The total delay due to dark matter potential is about 3.4 days. For baryonic matter, we included the contributions from both the bulge and the disk, which are approximately 0.12 and 0.32 days respectively. The total delay from all the matter distribution is therefore 3.84 days. We also calculate the limit on violations of Weak equivalence principle by using observations of ''nano-shot'' giant pulses from the Crab pulsar with time-delay < 0.4 ns, as well as using time differences between radio and optical photons observed from this pulsar. Using the former, we obtain a limit on violation of Weak equivalence principle in terms of the PPN parameter Δγ < 2.41 x 10 -15 . From the time-difference between simultaneous optical and radio observations, we get Δγ < 1.54 x 10 -9 . We also point out differences in our calculation of Shapiro delay and that from two recent papers (Yang and Zhang, Phys Rev D 94(10):101501, 2016; Zhang and Gong, Astrophys J 837:134, 2017), which used the same observations to obtain a corresponding limit on Δγ. (orig.)

  15. Galactic Shapiro delay to the Crab pulsar and limit on weak equivalence principle violation

    Energy Technology Data Exchange (ETDEWEB)

    Desai, Shantanu [Indian Institute of Technology, Department of Physics, Hyderabad, Telangana (India); Kahya, Emre [Istanbul Technical University, Department of Physics, Istanbul (Turkey)

    2018-02-15

    We calculate the total galactic Shapiro delay to the Crab pulsar by including the contributions from the dark matter as well as baryonic matter along the line of sight. The total delay due to dark matter potential is about 3.4 days. For baryonic matter, we included the contributions from both the bulge and the disk, which are approximately 0.12 and 0.32 days respectively. The total delay from all the matter distribution is therefore 3.84 days. We also calculate the limit on violations of Weak equivalence principle by using observations of ''nano-shot'' giant pulses from the Crab pulsar with time-delay < 0.4 ns, as well as using time differences between radio and optical photons observed from this pulsar. Using the former, we obtain a limit on violation of Weak equivalence principle in terms of the PPN parameter Δγ < 2.41 x 10{sup -15}. From the time-difference between simultaneous optical and radio observations, we get Δγ < 1.54 x 10{sup -9}. We also point out differences in our calculation of Shapiro delay and that from two recent papers (Yang and Zhang, Phys Rev D 94(10):101501, 2016; Zhang and Gong, Astrophys J 837:134, 2017), which used the same observations to obtain a corresponding limit on Δγ. (orig.)

  16. On the relativity and equivalence principles in the gauge theory of gravitation

    International Nuclear Information System (INIS)

    Ivanenko, D.; Sardanashvily, G.

    1981-01-01

    One sees the basic ideas of the gauge gravitation theory still not generally accepted in spite of more than twenty years of its history. The chief reason lies in the fact that the gauge character of gravity is connected with the whole complex of problems of Einstein General Relativity: about the reference system definition, on the (3+1)-splitting, on the presence (or absence) of symmetries in GR, on the necessity (or triviality) of general covariance, on the meaning of equivalence principle, which led Einstein from Special to General Relativity |1|. The real actuality of this complex of interconnected problems is demonstrated by the well-known work of V. Fock, who saw no symmetries in General Relativity, declared the unnecessary Equivalence principle and proposed even to substitute the designation ''chronogeometry'' instead of ''general relativity'' (see also P. Havas). Developing this line, H. Bondi quite recently also expressed doubts about the ''relativity'' in Einstein theory of gravitation. All proposed versions of the gauge gravitation theory must clarify the discrepancy between Einstein gravitational field being a pseudo-Riemannian metric field, and the gauge potentials representing connections on some fiber bundles and there exists no group, whose gauging would lead to the purely gravitational part of connection (Christoffel symbols or Fock-Ivenenko-Weyl spinorial coefficients). (author)

  17. Einstein's Elevator in Class: A Self-Construction by Students for the Study of the Equivalence Principle

    Science.gov (United States)

    Kapotis, Efstratios; Kalkanis, George

    2016-10-01

    According to the principle of equivalence, it is impossible to distinguish between gravity and inertial forces that a noninertial observer experiences in his own frame of reference. For example, let's consider an elevator in space that is being accelerated in one direction. An observer inside it would feel as if there was gravity force pulling him toward the opposite direction. The same holds for a person in a stationary elevator located in Earth's gravitational field. No experiment enables us to distinguish between the accelerating elevator in space and the motionless elevator near Earth's surface. Strictly speaking, when the gravitational field is non-uniform (like Earth's), the equivalence principle holds only for experiments in elevators that are small enough and that take place over a short enough period of time (Fig. 1). However, performing an experiment in an elevator in space is impractical. On the other hand, it is easy to combine both forces on the same observer, i.e., gravity and a fictitious inertial force due to acceleration. Imagine an observer in an elevator that falls freely within Earth's gravitational field. The observer experiences gravity pulling him down while it might be said that the inertial force due to gravity acceleration g pulls him up. Gravity and inertial force cancel each other, (mis)leading the observer to believe there is no gravitational field. This study outlines our implementation of a self-construction idea that we have found useful in teaching introductory physics students (undergraduate, non-majors).

  18. Some algorithms for reordering a sequence of objects, with application to E. Sparre Andersen's principle of equivalence in mathematical statistics

    NARCIS (Netherlands)

    Bruijn, de N.G.

    1972-01-01

    Recently A. W. Joseph described an algorithm providing combinatorial insight into E. Sparre Andersen's so-called Principle of Equivalence in mathematical statistics. In the present paper such algorithms are discussed systematically.

  19. Mesoscale surface equivalent temperature (T E) for East Central USA

    Science.gov (United States)

    Younger, Keri; Mahmood, Rezaul; Goodrich, Gregory; Pielke, Roger A.; Durkee, Joshua

    2018-04-01

    The purpose of this research is to investigate near surface mesoscale equivalent temperatures (T E) in Kentucky (located in east central USA) and potential land cover influences. T E is a measure of the moist enthalpy composed of the dry bulb temperature, T, and absolute humidity. Kentucky presents a unique opportunity to perform a study of this kind because of the observational infrastructure provided by the Kentucky Mesonet (www.kymesonet.org). This network maintains 69 research-grade, in-situ weather and climate observing stations across the Commonwealth. Equivalent temperatures were calculated utilizing high-quality observations from 33 of these stations. In addition, the Kentucky Mesonet offers higher spatial and temporal resolution than previous research on this topic. As expected, the differences (T E - T) were greatest in the summer (smallest in the winter), with an average of 35 °C (5 °C). In general, the differences were found to be the largest in the western climate division. This is attributed to agricultural land use and poorly drained land. These differences are smaller during periods of drought, signifying less influence of moisture.

  20. Total effective dose equivalent associated with fixed uranium surface contamination

    International Nuclear Information System (INIS)

    Bogard, J.S.; Hamm, R.N.; Ashley, J.C.; Turner, J.E.; England, C.A.; Swenson, D.E.; Brown, K.S.

    1997-04-01

    This report provides the technical basis for establishing a uranium fixed-contamination action level, a fixed uranium surface contamination level exceeding the total radioactivity values of Appendix D of Title 10, Code of Federal Regulations, part 835 (10CFR835), but below which the monitoring, posting, and control requirements for Radiological Areas are not required for the area of the contamination. An area of fixed uranium contamination between 1,000 dpm/100 cm 2 and that level corresponding to an annual total effective dose equivalent (TEDE) of 100 mrem requires only routine monitoring, posting to alert personnel of the contamination, and administrative control. The more extensive requirements for monitoring, posting, and control designated by 10CFR835 for Radiological Areas do not have to be applied for these intermediate fixed-contamination levels

  1. Single-field consistency relations of large scale structure part III: test of the equivalence principle

    Energy Technology Data Exchange (ETDEWEB)

    Creminelli, Paolo [Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, Trieste, 34151 (Italy); Gleyzes, Jérôme; Vernizzi, Filippo [CEA, Institut de Physique Théorique, Gif-sur-Yvette cédex, F-91191 France (France); Hui, Lam [Physics Department and Institute for Strings, Cosmology and Astroparticle Physics, Columbia University, New York, NY, 10027 (United States); Simonović, Marko, E-mail: creminel@ictp.it, E-mail: jerome.gleyzes@cea.fr, E-mail: lhui@astro.columbia.edu, E-mail: msimonov@sissa.it, E-mail: filippo.vernizzi@cea.fr [SISSA, via Bonomea 265, Trieste, 34136 (Italy)

    2014-06-01

    The recently derived consistency relations for Large Scale Structure do not hold if the Equivalence Principle (EP) is violated. We show it explicitly in a toy model with two fluids, one of which is coupled to a fifth force. We explore the constraints that galaxy surveys can set on EP violation looking at the squeezed limit of the 3-point function involving two populations of objects. We find that one can explore EP violations of order 10{sup −3}÷10{sup −4} on cosmological scales. Chameleon models are already very constrained by the requirement of screening within the Solar System and only a very tiny region of the parameter space can be explored with this method. We show that no violation of the consistency relations is expected in Galileon models.

  2. Equivalence principle for quantum systems: dephasing and phase shift of free-falling particles

    Science.gov (United States)

    Anastopoulos, C.; Hu, B. L.

    2018-02-01

    We ask the question of how the (weak) equivalence principle established in classical gravitational physics should be reformulated and interpreted for massive quantum objects that may also have internal degrees of freedom (dof). This inquiry is necessary because even elementary concepts like a classical trajectory are not well defined in quantum physics—trajectories originating from quantum histories become viable entities only under stringent decoherence conditions. From this investigation we posit two logically and operationally distinct statements of the equivalence principle for quantum systems. Version A: the probability distribution of position for a free-falling particle is the same as the probability distribution of a free particle, modulo a mass-independent shift of its mean. Version B: any two particles with the same velocity wave-function behave identically in free fall, irrespective of their masses. Both statements apply to all quantum states, including those without a classical correspondence, and also for composite particles with quantum internal dof. We also investigate the consequences of the interaction between internal and external dof induced by free fall. For a class of initial states, we find dephasing occurs for the translational dof, namely, the suppression of the off-diagonal terms of the density matrix, in the position basis. We also find a gravitational phase shift in the reduced density matrix of the internal dof that does not depend on the particle’s mass. For classical states, the phase shift has a natural classical interpretation in terms of gravitational red-shift and special relativistic time-dilation.

  3. Tidal tails test the equivalence principle in the dark-matter sector

    International Nuclear Information System (INIS)

    Kesden, Michael; Kamionkowski, Marc

    2006-01-01

    Satellite galaxies currently undergoing tidal disruption offer a unique opportunity to constrain an effective violation of the equivalence principle in the dark sector. While dark matter in the standard scenario interacts solely through gravity on large scales, a new long-range force between dark-matter particles may naturally arise in theories in which the dark matter couples to a light scalar field. An inverse-square-law force of this kind would manifest itself as a violation of the equivalence principle in the dynamics of dark matter compared to baryons in the form of gas or stars. In a previous paper, we showed that an attractive force would displace stars outwards from the bottom of the satellite's gravitational potential well, leading to a higher fraction of stars being disrupted from the tidal bulge further from the Galactic center. Since stars disrupted from the far (near) side of the satellite go on to form the trailing (leading) tidal stream, an attractive dark-matter force will produce a relative enhancement of the trailing stream compared to the leading stream. This distinctive signature of a dark-matter force might be detected through detailed observations of the tidal tails of a disrupting satellite, such as those recently performed by the Two-Micron All-Sky Survey (2MASS) and Sloan Digital Sky Survey (SDSS) on the Sagittarius (Sgr) dwarf galaxy. Here we show that this signature is robust to changes in our models for both the satellite and Milky Way, suggesting that we might hope to search for a dark-matter force in the tidal features of other recently discovered satellite galaxies in addition to the Sgr dwarf

  4. [Equivalent Lever Principle of Ossicular Chain and Amplitude Reduction Effect of Internal Ear Lymph].

    Science.gov (United States)

    Zhao, Xiaoyan; Qin, Renjia

    2015-04-01

    This paper makes persuasive demonstrations on some problems about the human ear sound transmission principle in existing physiological textbooks and reference books, and puts forward the authors' view to make up for its literature. Exerting the knowledge of lever in physics and the acoustics theory, we come up with an equivalent simplified model of manubrium mallei which is to meet the requirements as the long arm of the lever. We also set up an equivalent simplified model of ossicular chain--a combination of levers of ossicular chain. We disassemble the model into two simple levers, and make full analysis and demonstration on them. Through the calculation and comparison of displacement amplitudes in both external auditory canal air and internal ear lymph, we may draw a conclusion that the key reason, which the sound displacement amplitude is to be decreased to adapt to the endurance limit of the basement membrane, is that the density and sound speed in lymph is much higher than those in the air.

  5. An equivalent body surface charge model representing three-dimensional bioelectrical activity

    Science.gov (United States)

    He, B.; Chernyak, Y. B.; Cohen, R. J.

    1995-01-01

    A new surface-source model has been developed to account for the bioelectrical potential on the body surface. A single-layer surface-charge model on the body surface has been developed to equivalently represent bioelectrical sources inside the body. The boundary conditions on the body surface are discussed in relation to the surface-charge in a half-space conductive medium. The equivalent body surface-charge is shown to be proportional to the normal component of the electric field on the body surface just outside the body. The spatial resolution of the equivalent surface-charge distribution appears intermediate between those of the body surface potential distribution and the body surface Laplacian distribution. An analytic relationship between the equivalent surface-charge and the surface Laplacian of the potential was found for a half-space conductive medium. The effects of finite spatial sampling and noise on the reconstruction of the equivalent surface-charge were evaluated by computer simulations. It was found through computer simulations that the reconstruction of the equivalent body surface-charge from the body surface Laplacian distribution is very stable against noise and finite spatial sampling. The present results suggest that the equivalent body surface-charge model may provide an additional insight to our understanding of bioelectric phenomena.

  6. Expanded solar-system limits on violations of the equivalence principle

    International Nuclear Information System (INIS)

    Overduin, James; Mitcham, Jack; Warecki, Zoey

    2014-01-01

    Most attempts to unify general relativity with the standard model of particle physics predict violations of the equivalence principle associated in some way with the composition of the test masses. We test this idea by using observational uncertainties in the positions and motions of solar-system bodies to set upper limits on the relative difference Δ between gravitational and inertial mass for each body. For suitable pairs of objects, it is possible to constrain three different linear combinations of Δ using Kepler’s third law, the migration of stable Lagrange points, and orbital polarization (the Nordtvedt effect). Limits of order 10 −10 –10 −6 on Δ for individual bodies can then be derived from planetary and lunar ephemerides, Cassini observations of the Saturn system, and observations of Jupiter’s Trojan asteroids as well as recently discovered Trojan companions around the Earth, Mars, Neptune, and Saturnian moons. These results can be combined with models for elemental abundances in each body to test for composition-dependent violations of the universality of free fall in the solar system. The resulting limits are weaker than those from laboratory experiments, but span a larger volume in composition space. (paper)

  7. Current research efforts at JILA to test the equivalence principle at short ranges

    International Nuclear Information System (INIS)

    Faller, J.E.; Niebauer, T.M.; McHugh, M.P.; Van Baak, D.A.

    1988-01-01

    We are presently engaged in three different experiments to search for a possible breakdown of the equivalence principle at short ranges. The first of these experiments, which has been completed, is our so-called Galilean test in which the differential free-fall of two objects of differing composition was measured using laser interferometry. We observed that the differential acceleration of two test bodies was less than 5 parts in 10 billion. This experiment set new limits on a suggested baryon dependent ''Fifth Force'' at ranges longer than 1 km. With a second experiment, we are investigating substance dependent interactions primarily for ranges up to 10 meters using a fluid supported torsion balance; this apparatus has been built and is now undergoing laboratory tests. Finally, a proposal has been made to measure the gravitational signal associated with the changing water level at a large pumped storage facility in Ludington, Michigan. Measuring the gravitational signal above and below the pond will yield the value of the gravitational constant, G, at ranges from 10-100 m. These measurements will serve as an independent check on other geophysical measurements of G

  8. Testing the Equivalence Principle in an Einstein Elevator: Detector Dynamics and Gravity Perturbations

    Science.gov (United States)

    Hubbard, Dorthy (Technical Monitor); Lorenzini, E. C.; Shapiro, I. I.; Cosmo, M. L.; Ashenberg, J.; Parzianello, G.; Iafolla, V.; Nozzoli, S.

    2003-01-01

    We discuss specific, recent advances in the analysis of an experiment to test the Equivalence Principle (EP) in free fall. A differential accelerometer detector with two proof masses of different materials free falls inside an evacuated capsule previously released from a stratospheric balloon. The detector spins slowly about its horizontal axis during the fall. An EP violation signal (if present) will manifest itself at the rotational frequency of the detector. The detector operates in a quiet environment as it slowly moves with respect to the co-moving capsule. There are, however, gravitational and dynamical noise contributions that need to be evaluated in order to define key requirements for this experiment. Specifically, higher-order mass moments of the capsule contribute errors to the differential acceleration output with components at the spin frequency which need to be minimized. The dynamics of the free falling detector (in its present design) has been simulated in order to estimate the tolerable errors at release which, in turn, define the release mechanism requirements. Moreover, the study of the higher-order mass moments for a worst-case position of the detector package relative to the cryostat has led to the definition of requirements on the shape and size of the proof masses.

  9. Solar system expansion and strong equivalence principle as seen by the NASA MESSENGER mission

    Science.gov (United States)

    Genova, Antonio; Mazarico, Erwan; Goossens, Sander; Lemoine, Frank G.; Neumann, Gregory A.; Smith, David E.; Zuber, Maria T.

    2018-01-01

    The NASA MESSENGER mission explored the innermost planet of the solar system and obtained a rich data set of range measurements for the determination of Mercury's ephemeris. Here we use these precise data collected over 7 years to estimate parameters related to general relativity and the evolution of the Sun. These results confirm the validity of the strong equivalence principle with a significantly refined uncertainty of the Nordtvedt parameter η = (-6.6 ± 7.2) × 10-5. By assuming a metric theory of gravitation, we retrieved the post-Newtonian parameter β = 1 + (-1.6 ± 1.8) × 10-5 and the Sun's gravitational oblateness, J2⊙J2⊙ = (2.246 ± 0.022) × 10-7. Finally, we obtain an estimate of the time variation of the Sun gravitational parameter, GM⊙°/GM⊙GM⊙°/GM⊙ = (-6.13 ± 1.47) × 10-14, which is consistent with the expected solar mass loss due to the solar wind and interior processes. This measurement allows us to constrain ∣∣G°∣∣/GG°/G to be <4 × 10-14 per year.

  10. Solar system expansion and strong equivalence principle as seen by the NASA MESSENGER mission.

    Science.gov (United States)

    Genova, Antonio; Mazarico, Erwan; Goossens, Sander; Lemoine, Frank G; Neumann, Gregory A; Smith, David E; Zuber, Maria T

    2018-01-18

    The NASA MESSENGER mission explored the innermost planet of the solar system and obtained a rich data set of range measurements for the determination of Mercury's ephemeris. Here we use these precise data collected over 7 years to estimate parameters related to general relativity and the evolution of the Sun. These results confirm the validity of the strong equivalence principle with a significantly refined uncertainty of the Nordtvedt parameter η = (-6.6 ± 7.2) × 10 -5 . By assuming a metric theory of gravitation, we retrieved the post-Newtonian parameter β = 1 + (-1.6 ± 1.8) × 10 -5 and the Sun's gravitational oblateness, [Formula: see text] = (2.246 ± 0.022) × 10 -7 . Finally, we obtain an estimate of the time variation of the Sun gravitational parameter, [Formula: see text] = (-6.13 ± 1.47) × 10 -14 , which is consistent with the expected solar mass loss due to the solar wind and interior processes. This measurement allows us to constrain [Formula: see text] to be <4 × 10 -14 per year.

  11. Violations of the equivalence principle in a dilaton-runaway scenario

    CERN Document Server

    Damour, Thibault Marie Alban Guillaume; Veneziano, Gabriele

    2002-01-01

    We explore a version of the cosmological dilaton-fixing and decoupling mechanism in which the dilaton-dependence of the low-energy effective action is extremized for infinitely large values of the bare string coupling $g_s^2 = e^{\\phi}$. We study the efficiency with which the dilaton $\\phi$ runs away towards its ``fixed point'' at infinity during a primordial inflationary stage, and thereby approximately decouples from matter. The residual dilaton couplings are found to be related to the amplitude of the density fluctuations generated during inflation. For the simplest inflationary potential, $V (\\chi) = {1/2} m_{\\chi}^2 (\\phi) \\chi^2$, the residual dilaton couplings are shown to predict violations of the universality of gravitational acceleration near the $\\Delta a / a \\sim 10^{-12}$ level. This suggests that a modest improvement in the precision of equivalence principle tests might be able to detect the effect of such a runaway dilaton. Under some assumptions about the coupling of the dilaton to dark matter...

  12. Gravitational quadrupolar coupling to equivalence principle test masses: the general case

    CERN Document Server

    Lockerbie, N A

    2002-01-01

    This paper discusses the significance of the quadrupolar gravitational force in the context of test masses destined for use in equivalence principle (EP) experiments, such as STEP and MICROSCOPE. The relationship between quadrupolar gravity and rotational inertia for an arbitrary body is analysed, and the special, gravitational, role of a body's principal axes of inertia is revealed. From these considerations the gravitational quadrupolar force acting on a cylindrically symmetrical body, due to a point-like attracting source mass, is derived in terms of the body's mass quadrupole tensor. The result is shown to be in agreement with that obtained from MacCullagh's formula (as the starting point). The theory is then extended to cover the case of a completely arbitrary solid body, and a compact formulation for the quadrupolar force on such a body is derived. A numerical example of a dumb-bell's attraction to a local point-like gravitational source is analysed using this theory. Close agreement is found between th...

  13. Gravitational quadrupolar coupling to equivalence principle test masses: the general case

    International Nuclear Information System (INIS)

    Lockerbie, N A

    2002-01-01

    This paper discusses the significance of the quadrupolar gravitational force in the context of test masses destined for use in equivalence principle (EP) experiments, such as STEP and MICROSCOPE. The relationship between quadrupolar gravity and rotational inertia for an arbitrary body is analysed, and the special, gravitational, role of a body's principal axes of inertia is revealed. From these considerations the gravitational quadrupolar force acting on a cylindrically symmetrical body, due to a point-like attracting source mass, is derived in terms of the body's mass quadrupole tensor. The result is shown to be in agreement with that obtained from MacCullagh's formula (as the starting point). The theory is then extended to cover the case of a completely arbitrary solid body, and a compact formulation for the quadrupolar force on such a body is derived. A numerical example of a dumb-bell's attraction to a local point-like gravitational source is analysed using this theory. Close agreement is found between the resulting quadrupolar force on the body and the difference between the net and the monopolar forces acting on it, underscoring the utility of the approach. A dynamical technique for experimentally obtaining the mass quadrupole tensors of EP test masses is discussed, and a means of validating the results is noted

  14. Formal structures, the concepts of covariance, invariance, equivalent reference frames, and the principle Relativity

    Science.gov (United States)

    Rodrigues, W. A.; Scanavini, M. E. F.; de Alcantara, L. P.

    1990-02-01

    In this paper a given spacetime theory T is characterized as the theory of a certain species of structure in the sense of Bourbaki [1]. It is then possible to clarify in a rigorous way the concepts of passive and active covariance of T under the action of the manifold mapping group G M . For each T, we define also an invariance group G I T and, in general, G I T ≠ G M . This group is defined once we realize that, for each τ ∈ ModT, each explicit geometrical object defining the structure can be classified as absolute or dynamical [2]. All spacetime theories possess also implicit geometrical objects that do not appear explicitly in the structure. These implicit objects are not absolute nor dynamical. Among them there are the reference frame fields, i.e., “timelike” vector fields X ∈ TU,U subseteq M M, where M is a manifold which is part of ST, a substructure for each τ ∈ ModT, called spacetime. We give a physically motivated definition of equivalent reference frames and introduce the concept of the equivalence group of a class of reference frames of kind X according to T, G X T. We define that T admits a weak principle of relativity (WPR) only if G X T ≠ identity for some X. If G X T = G I T for some X, we say that T admits a strong principle of relativity (PR). The results of this paper generalize and clarify several results obtained by Anderson [2], Scheibe [3], Hiskes [4], Recami and Rodrigues [5], Friedman [6], Fock [7], and Scanavini [8]. Among the novelties here, there is the realization that the definitions of G I T and G X T can be given only when certain boundary conditions for the equations of motion of T can be physically realizable in the domain U U subseteq M M, where a given reference frame is defined. The existence of physically realizable boundary conditions for each τ ∈ ModT (in ∂ U), in contrast with the mathematically possible boundary condition, is then seen to be essential for the validity of a principle of relativity for T

  15. Development of a superconducting position sensor for the Satellite Test of the Equivalence Principle

    Science.gov (United States)

    Clavier, Odile Helene

    The Satellite Test of the Equivalence Principle (STEP) is a joint NASA/ESA mission that proposes to measure the differential acceleration of two cylindrical test masses orbiting the earth in a drag-free satellite to a precision of 10-18 g. Such an experiment would conceptually reproduce Galileo's tower of Pisa experiment with a much longer time of fall and greatly reduced disturbances. The superconducting test masses are constrained in all degrees of freedom except their axial direction (the sensitive axis) using superconducting bearings. The STEP accelerometer measures the differential position of the masses in their sensitive direction using superconducting inductive pickup coils coupled to an extremely sensitive magnetometer called a DC-SQUID (Superconducting Quantum Interference Device). Position sensor development involves the design, manufacture and calibration of pickup coils that will meet the acceleration sensitivity requirement. Acceleration sensitivity depends on both the displacement sensitivity and stiffness of the position sensor. The stiffness must kept small while maintaining stability of the accelerometer. Using a model for the inductance of the pickup coils versus displacement of the test masses, a computer simulation calculates the sensitivity and stiffness of the accelerometer in its axial direction. This simulation produced a design of pickup coils for the four STEP accelerometers. Manufacture of the pickup coils involves standard photolithography techniques modified for superconducting thin-films. A single-turn pickup coil was manufactured and produced a successful superconducting coil using thin-film Niobium. A low-temperature apparatus was developed with a precision position sensor to measure the displacement of a superconducting plate (acting as a mock test mass) facing the coil. The position sensor was designed to detect five degrees of freedom so that coupling could be taken into account when measuring the translation of the plate

  16. MICROSCOPE Mission: First Constraints on the Violation of the Weak Equivalence Principle by a Light Scalar Dilaton

    Science.gov (United States)

    Bergé, Joel; Brax, Philippe; Métris, Gilles; Pernot-Borràs, Martin; Touboul, Pierre; Uzan, Jean-Philippe

    2018-04-01

    The existence of a light or massive scalar field with a coupling to matter weaker than gravitational strength is a possible source of violation of the weak equivalence principle. We use the first results on the Eötvös parameter by the MICROSCOPE experiment to set new constraints on such scalar fields. For a massive scalar field of mass smaller than 10-12 eV (i.e., range larger than a few 1 05 m ), we improve existing constraints by one order of magnitude to |α |baryon number and to |α |baryon and the lepton numbers. We also consider a model describing the coupling of a generic dilaton to the standard matter fields with five parameters, for a light field: We find that, for masses smaller than 10-12 eV , the constraints on the dilaton coupling parameters are improved by one order of magnitude compared to previous equivalence principle tests.

  17. Surface science principles and current applications

    CERN Document Server

    Taglauer, E; Wandelt, K

    1996-01-01

    Modern technologies increasingly rely on low-dimensional physics at interfaces and in thin-films and nano-structures. Surface science holds a key position in providing the experimental methods and theoretical models for a basic understanding of these effects. This book includes case studies and status reports about research topics such as: surface structure determination by tensor-LEED and surface X-ray diffraction; the preparation and detection of low-dimensional electronic surface states; quantitative surface compositional analysis; the dynamics of adsorption and reaction of adsorbates, e.g. kinetic oscillations; the characterization and control of thin-film and multilayer growth including the influence of surfactants; a critical assessment of the surface physics approach to heterogeneous catalysis.

  18. First principles study of hydroxyapatite surface

    Science.gov (United States)

    Slepko, Alexander; Demkov, Alexander A.

    2013-07-01

    The biomineral hydroxyapatite (HA) [Ca10(PO4)6(OH)2] is the main mineral constituent of mammal bone. We report a theoretical investigation of the HA surface. We identify the low energy surface orientations and stoichiometry under a variety of chemical environments. The surface most stable in the physiologically relevant OH-rich environment is the OH-terminated (1000) surface. We calculate the work function of HA and relate it to the surface composition. For the lowest energy OH-terminated surface we find the work function of 5.1 eV, in close agreement with the experimentally reported range of 4.7 eV-5.1 eV [V. S. Bystrov, E. Paramonova, Y. Dekhtyar, A. Katashev, A. Karlov, N. Polyaka, A. V. Bystrova, A. Patmalnieks, and A. L. Kholkin, J. Phys.: Condens. Matter 23, 065302 (2011), 10.1088/0953-8984/23/6/065302].

  19. Quantification of surface contamination: principles and applications

    International Nuclear Information System (INIS)

    Vo-Dinh, T.

    1982-01-01

    The applications discussed in this paper underscore the usefulness and versatility of molecular luminescence spectroscopy as an efficient surface detection technique. The technique can be used not only as a qualitative characterization method, but also as a quantitative analytical tool to detect trace contaminants on surfaces. Recent advances in instrumentation and methodology have expanded the applicability of surface luminescence into many new problem areas. Trace organics are emphasized here

  20. Frontiers in Surface Nanophotonics Principles and Applications

    CERN Document Server

    Andrews, David L

    2007-01-01

    With the rapid technical advancement of nanoscale fabrication, the science of optics has recently undergone a renaissance with the characterization of new and distinctive kinds of photonic interaction. Beyond the well-known plasmonic processes, many of these effects also arise from intricate local field effects associated with surfaces, where the surface morphology determines the detailed electromagnetic behavior. As such interactions move into practical device applications across the globe, this book presents an overview of some cutting edge developments, contributed by members of several highly renowned research groups. Copiously illustrated and with extensive references to original literature, Frontiers in Surface Nanophotonics will appeal to a wide readership with interests in optics, materials science and nanotechnology.

  1. An Abstract Approach to Process Equivalence and a Coinduction Principle for Traces

    DEFF Research Database (Denmark)

    Klin, Bartek

    2004-01-01

    An abstract coalgebraic approach to well-structured relations on processes is presented, based on notions of tests and test suites. Preorders and equivalences on processes are modelled as coalgebras for behaviour endofunctors lifted to a category of test suites. The general framework is specializ...

  2. Violation of the equivalence principle for stressed bodies in asynchronous relativity

    Energy Technology Data Exchange (ETDEWEB)

    Andrade Martins, R. de (Centro de Logica, Epistemologia e Historia da Ciencia, Campinas (Brazil))

    1983-12-11

    In the recently developed asynchronous formulation of the relativistic theory of extended bodies, the inertial mass of a body does not explicitly depend on its pressure or stress. The detailed analysis of the weight of a box filled with a gas and placed in a weak gravitational field shows that this feature of asynchronous relativity implies a breakdown of the equivalence between inertial and passive gravitational mass for stressed systems.

  3. Principle and methods for measurement of snow water equivalent by detection of natural gamma radiation

    Energy Technology Data Exchange (ETDEWEB)

    Endrestoel, G O [Institutt for Atomenergi, Kjeller (Norway)

    1979-01-01

    The underlying principles for snow cover determination by use of terrestrial gamma radiation are presented. Several of the methods that have been proposed to exploit the effect are discussed, and some of the more important error sources for the different methods are listed. In conclusion an estimate of the precision that can be obtained by these methods is given.

  4. Principle and methods for measurement of snow water equivalent by detection of natural gamma radiation

    Energy Technology Data Exchange (ETDEWEB)

    Endrestol, G O

    1979-01-01

    The underlying principles for snow cover determination by use of terrestrial gamma radiation are presented. Several of the methods that have been proposed to exploit the effect are discussed, and some of the more important error sources for the different methods are listed. In conclusion estimates of the precision that can be obtained by these methods are given.

  5. On the role of the equivalence principle in the general relativity theory

    International Nuclear Information System (INIS)

    Gertsenshtein, M.E.; Stanyukovich, K.P.; Pogosyan, V.A.

    1977-01-01

    The conditions under which the solutions of the general relativity theory equations satisfy the correspondence principle are considered. It is shown that in general relativity theory, as in a plane space any systems of coordinates satisfying the topological requirements of continuity and uniqueness are admissible. The coordinate transformations must be mutually unique, and the following requirements must be met: the transformations of the coordinates xsup(i)=xsup(i)(anti xsup(k)) must preserve the class of the function, while the transformation jacobian must be finite and nonzero. The admissible metrics in the Tolmen problem for a vacuum are considered. A prohibition of the vacuum solution of the Tolmen problem is obtained from the correspondence principle. The correspondence principle is applied to the solution of the Friedmann problem by constructing a spherical symmetric self-similar solution, in which replacement of compression by expansion occurs at a finite density. The examples adduced convince that the application of the correspondence principle makes it possible to discard physically inadmissible solutions and obtained new physical results

  6. Significance and principles of the calculation of the effective dose equivalent for radiological protection of personnel and patients

    International Nuclear Information System (INIS)

    Drexler, G.; Williams, G.

    1985-01-01

    The application of the effective dose equivalent, Hsub(E), concept for radiological protection assessments of occupationally exposed persons is justifiable by the practicability thus achieved with regard to the limiting principles. Nevertheless, it would be proper logic to further use as the basic limiting quantity the real physical dose equivalent of homogeneous whole-body exposure, and for inhomogeneous whole-body irradiation the Hsub(E) value, calculated by means of the concept of the effective dose equivalent. For then the required concepts, models and calculations would not be connected with a basic radiation protection quantity. Application of the effective dose equivalent for radiation protection assessments for patients is misleading and is not practical with regard to assessing an individual or collective radiation risk of patients. The quantity of expected harm would be better suited to this purpose. There is no need to express the radiation risk by a dose quantity, which means careless handling of good information. (orig./WU) [de

  7. Experimental constraints on a minimal and nonminimal violation of the equivalence principle in the oscillations of massive neutrinos

    International Nuclear Information System (INIS)

    Gasperini, M.; Istituto Nazionale di Fisica Nucleare, Sezione di Torino, Torino, Italy)

    1989-01-01

    The negative results of the oscillations experiments are discussed with the hypothesis that the various neutrino types are not universally coupled to gravity. In this case the transition probabiltiy between two different flavor eigenstates may be affected by the local gravitational field present in a terrestrial laboratory, and the contribution of gravity can interfere, in general, with the mass contribution to the oscillation process. In particular it is shown that even a strong violation of the equivalence principle could be compatible with the experimental data, provided the gravity-induced energy splitting is balanced by a suitable neutrino mass difference

  8. The meaning and the principle of determination of the effective dose equivalent in radiation protection

    International Nuclear Information System (INIS)

    Drexler, G.; Williams, G.; Zankl, M.

    1985-01-01

    Since the introduction of the quantity ''effective dose equivalent'' within the framework of new radiation concepts, the meaning and interpretation of the quantity is often discussed and debated. Because of its adoption as a limiting quantity in many international and national laws, it is necessary to be able to interpret this main radiation protection quantity. Examples of organ doses and the related Hsub(E) values in occupational and medical exposures are presented and the meaning of the quantity is considered for whole body exposures to external and internal photon sources, as well as for partial body external exposures to photons. (author)

  9. Testing the strong equivalence principle with the triple pulsar PSR J 0337 +1715

    Science.gov (United States)

    Shao, Lijing

    2016-04-01

    Three conceptually different masses appear in equations of motion for objects under gravity, namely, the inertial mass, mI , the passive gravitational mass, mP, and the active gravitational mass, mA. It is assumed that, for any objects, mI=mP=mA in the Newtonian gravity, and mI=mP in the Einsteinian gravity, oblivious to objects' sophisticated internal structure. Empirical examination of the equivalence probes deep into gravity theories. We study the possibility of carrying out new tests based on pulsar timing of the stellar triple system, PSR J 0337 +1715 . Various machine-precision three-body simulations are performed, from which, the equivalence-violating parameters are extracted with Markov chain Monte Carlo sampling that takes full correlations into account. We show that the difference in masses could be probed to 3 ×1 0-8 , improving the current constraints from lunar laser ranging on the post-Newtonian parameters that govern violations of mP=mI and mA=mP by thousands and millions, respectively. The test of mP=mA would represent the first test of Newton's third law with compact objects.

  10. Comment on ''Modified photon equation of motion as a test for the principle of equivalence''

    International Nuclear Information System (INIS)

    Nityananda, R.

    1992-01-01

    In a recent paper, a modification of the geodesic equation was proposed for spinning photons containing a spin-curvature coupling term. The difference in arrival times of opposite circular polarizations starting simultaneously from a source was computed, obtaining a result linear in the coupling parameter. It is pointed out here that this linear term violates causality and, more generally, Fermat's principle, implying calculational errors. Even if these are corrected, there is a violation of covariance in the way the photon spin was introduced. Rectifying this makes the effect computed vanish entirely

  11. MICROSCOPE Mission: First Constraints on the Violation of the Weak Equivalence Principle by a Light Scalar Dilaton.

    Science.gov (United States)

    Bergé, Joel; Brax, Philippe; Métris, Gilles; Pernot-Borràs, Martin; Touboul, Pierre; Uzan, Jean-Philippe

    2018-04-06

    The existence of a light or massive scalar field with a coupling to matter weaker than gravitational strength is a possible source of violation of the weak equivalence principle. We use the first results on the Eötvös parameter by the MICROSCOPE experiment to set new constraints on such scalar fields. For a massive scalar field of mass smaller than 10^{-12}  eV (i.e., range larger than a few 10^{5}  m), we improve existing constraints by one order of magnitude to |α|difference between the baryon and the lepton numbers. We also consider a model describing the coupling of a generic dilaton to the standard matter fields with five parameters, for a light field: We find that, for masses smaller than 10^{-12}  eV, the constraints on the dilaton coupling parameters are improved by one order of magnitude compared to previous equivalence principle tests.

  12. Ecological aspects of the radiation-migration equivalence principle in a closed fuel cycle and its comparative assessment with the ALARA principle

    International Nuclear Information System (INIS)

    Poluektov, P.P.; Lopatkin, A.V.; Nikipelov, B.V.; Rachkov, V.I.; Sukhanov, L.P.; Voloshin, S.V.

    2005-01-01

    The errors and uncertainties arising in the determination of radionuclide escape from the RW burial require the use of extremely conservative estimates. In the limit, the nuclide concentrations in the waste may be used as estimates of their concentrations in underground waters. On this basis, it is possible to evaluate the corresponding radio-toxicities (by normalizing to the interference levels) of individual components and radioactive waste as a whole or the effective radio-toxicities (by dividing the radionuclide radio-toxicities into the retardation factors for the nuclide transfer with underground waters). This completely coincides with the procedure of performing the limiting conservative estimate according to the traditional approach with the use of scenarios, escape models, and the corresponding codes. A comparison of radio-toxicities for waste with those for natural uranium consumed for producing a required fuel results in the notion of radiation-migration equivalence for individual waste components and radioactive waste as a whole. Therefore, the radiation-migration equivalence corresponds to the limiting conservative estimate in the traditional approach to the determination of RW disposal safety in comparison with the radiotoxicity of natural uranium. The amounts of radionuclides in fragments (and actinides) and the corresponding weight of heavy metal in the fuel are compared with due regard for the hazard (according to the NRB-99 standards), the nuclide mobility (through the sorption retardation factors), the retention of radioactive waste by the solid matrix, and the contribution from the chains of uranium fission products. It was noted above that the RME principle is aimed at ensuring the radiological safety of the present and future generations and the environment through the minimization of radioactive waste upon reprocessing. This is attended by reaching a reasonably achievable, low level of radiological action in the context of modern science, i

  13. On surface clustering and Pauli principle effects in alpha decay

    International Nuclear Information System (INIS)

    Holan, S.

    1983-01-01

    The importance of the correct description of nuclear surface region in alpha decay calculations is pointed out. A model is proposed takinq into account explicitly surface clustering and Pauli principle effects which are essential in this region. A method for solving the main integrodifferential equation of the model by using the oscillator shell basis and the Collatz method is worked out. The first numerical results are obtained for nonlocal potential of the atpha particle-daughter nucleus interaction

  14. How to estimate the differential acceleration in a two-species atom interferometer to test the equivalence principle

    Energy Technology Data Exchange (ETDEWEB)

    Varoquaux, G; Nyman, R A; Geiger, R; Cheinet, P; Bouyer, P [Laboratoire Charles Fabry de l' Institut d' Optique, Campus Polytechnique, RD 128, 91127 Palaiseau (France); Landragin, A [LNE-SYRTE, UMR8630, UPMC, Observatoire de Paris, 61 avenue de l' Observatoire, 75014 Paris (France)], E-mail: philippe.bouyer@institutoptique.fr

    2009-11-15

    We propose a scheme for testing the weak equivalence principle (universality of free-fall (UFF)) using an atom-interferometric measurement of the local differential acceleration between two atomic species with a large mass ratio as test masses. An apparatus in free fall can be used to track atomic free-fall trajectories over large distances. We show how the differential acceleration can be extracted from the interferometric signal using Bayesian statistical estimation, even in the case of a large mass and laser wavelength difference. We show that this statistical estimation method does not suffer from acceleration noise of the platform and does not require repeatable experimental conditions. We specialize our discussion to a dual potassium/rubidium interferometer and extend our protocol with other atomic mixtures. Finally, we discuss the performance of the UFF test developed for the free-fall (zero-gravity) airplane in the ICE project (http://www.ice-space.fr)

  15. How to estimate the differential acceleration in a two-species atom interferometer to test the equivalence principle

    International Nuclear Information System (INIS)

    Varoquaux, G; Nyman, R A; Geiger, R; Cheinet, P; Bouyer, P; Landragin, A

    2009-01-01

    We propose a scheme for testing the weak equivalence principle (universality of free-fall (UFF)) using an atom-interferometric measurement of the local differential acceleration between two atomic species with a large mass ratio as test masses. An apparatus in free fall can be used to track atomic free-fall trajectories over large distances. We show how the differential acceleration can be extracted from the interferometric signal using Bayesian statistical estimation, even in the case of a large mass and laser wavelength difference. We show that this statistical estimation method does not suffer from acceleration noise of the platform and does not require repeatable experimental conditions. We specialize our discussion to a dual potassium/rubidium interferometer and extend our protocol with other atomic mixtures. Finally, we discuss the performance of the UFF test developed for the free-fall (zero-gravity) airplane in the ICE project (http://www.ice-space.fr).

  16. Simulated Response of a Tissue-equivalent Proportional Counter on the Surface of Mars.

    Science.gov (United States)

    Northum, Jeremy D; Guetersloh, Stephen B; Braby, Leslie A; Ford, John R

    2015-10-01

    Uncertainties persist regarding the assessment of the carcinogenic risk associated with galactic cosmic ray (GCR) exposure during a mission to Mars. The GCR spectrum peaks in the range of 300(-1) MeV n to 700 MeV n(-1) and is comprised of elemental ions from H to Ni. While Fe ions represent only 0.03% of the GCR spectrum in terms of particle abundance, they are responsible for nearly 30% of the dose equivalent in free space. Because of this, radiation biology studies focusing on understanding the biological effects of GCR exposure generally use Fe ions. Acting as a thin shield, the Martian atmosphere alters the GCR spectrum in a manner that significantly reduces the importance of Fe ions. Additionally, albedo particles emanating from the regolith complicate the radiation environment. The present study uses the Monte Carlo code FLUKA to simulate the response of a tissue-equivalent proportional counter on the surface of Mars to produce dosimetry quantities and microdosimetry distributions. The dose equivalent rate on the surface of Mars was found to be 0.18 Sv y(-1) with an average quality factor of 2.9 and a dose mean lineal energy of 18.4 keV μm(-1). Additionally, albedo neutrons were found to account for 25% of the dose equivalent. It is anticipated that these data will provide relevant starting points for use in future risk assessment and mission planning studies.

  17. Derivation of the blackbody radiation spectrum from the equivalence principle in classical physics with classical electromagnetic zero-point radiation

    International Nuclear Information System (INIS)

    Boyer, T.H.

    1984-01-01

    A derivation of Planck's spectrum including zero-point radiation is given within classical physics from recent results involving the thermal effects of acceleration through classical electromagnetic zero-point radiation. A harmonic electric-dipole oscillator undergoing a uniform acceleration a through classical electromagnetic zero-point radiation responds as would the same oscillator in an inertial frame when not in zero-point radiation but in a different spectrum of random classical radiation. Since the equivalence principle tells us that the oscillator supported in a gravitational field g = -a will respond in the same way, we see that in a gravitational field we can construct a perpetual-motion machine based on this different spectrum unless the different spectrum corresponds to that of thermal equilibrium at a finite temperature. Therefore, assuming the absence of perpetual-motion machines of the first kind in a gravitational field, we conclude that the response of an oscillator accelerating through classical zero-point radiation must be that of a thermal system. This then determines the blackbody radiation spectrum in an inertial frame which turns out to be exactly Planck's spectrum including zero-point radiation

  18. Dark energy and equivalence principle constraints from astrophysical tests of the stability of the fine-structure constant

    International Nuclear Information System (INIS)

    Martins, C.J.A.P.; Pinho, A.M.M.; Alves, R.F.C.; Pino, M.; Rocha, C.I.S.A.; Wietersheim, M. von

    2015-01-01

    Astrophysical tests of the stability of fundamental couplings, such as the fine-structure constant α, are becoming an increasingly powerful probe of new physics. Here we discuss how these measurements, combined with local atomic clock tests and Type Ia supernova and Hubble parameter data, constrain the simplest class of dynamical dark energy models where the same degree of freedom is assumed to provide both the dark energy and (through a dimensionless coupling, ζ, to the electromagnetic sector) the α variation. Specifically, current data tightly constrains a combination of ζ and the present dark energy equation of state w 0 . Moreover, in these models the new degree of freedom inevitably couples to nucleons (through the α dependence of their masses) and leads to violations of the Weak Equivalence Principle. We obtain indirect bounds on the Eötvös parameter η that are typically stronger than the current direct ones. We discuss the model-dependence of our results and briefly comment on how the forthcoming generation of high-resolution ultra-stable spectrographs will enable significantly tighter constraints

  19. Dark energy and equivalence principle constraints from astrophysical tests of the stability of the fine-structure constant

    Energy Technology Data Exchange (ETDEWEB)

    Martins, C.J.A.P.; Pinho, A.M.M.; Alves, R.F.C. [Centro de Astrofísica da Universidade do Porto, Rua das Estrelas, 4150-762 Porto (Portugal); Pino, M. [Institut Domènech i Montaner, C/Maspujols 21-23, 43206 Reus (Spain); Rocha, C.I.S.A. [Externato Ribadouro, Rua de Santa Catarina 1346, 4000-447 Porto (Portugal); Wietersheim, M. von, E-mail: Carlos.Martins@astro.up.pt, E-mail: Ana.Pinho@astro.up.pt, E-mail: up201106579@fc.up.pt, E-mail: mpc_97@yahoo.com, E-mail: cisar97@hotmail.com, E-mail: maxivonw@gmail.com [Institut Manuel Sales i Ferré, Avinguda de les Escoles 6, 43550 Ulldecona (Spain)

    2015-08-01

    Astrophysical tests of the stability of fundamental couplings, such as the fine-structure constant α, are becoming an increasingly powerful probe of new physics. Here we discuss how these measurements, combined with local atomic clock tests and Type Ia supernova and Hubble parameter data, constrain the simplest class of dynamical dark energy models where the same degree of freedom is assumed to provide both the dark energy and (through a dimensionless coupling, ζ, to the electromagnetic sector) the α variation. Specifically, current data tightly constrains a combination of ζ and the present dark energy equation of state w{sub 0}. Moreover, in these models the new degree of freedom inevitably couples to nucleons (through the α dependence of their masses) and leads to violations of the Weak Equivalence Principle. We obtain indirect bounds on the Eötvös parameter η that are typically stronger than the current direct ones. We discuss the model-dependence of our results and briefly comment on how the forthcoming generation of high-resolution ultra-stable spectrographs will enable significantly tighter constraints.

  20. Solar neutrino results and Violation of the Equivalence Principle An analysis of the existing data and predictions for SNO

    CERN Document Server

    Majumdar, D; Sil, A; Majumdar, Debasish; Raychaudhuri, Amitava; Sil, Arunansu

    2001-01-01

    Violation of the Equivalence Principle (VEP) can lead to neutrino oscillation through the non-diagonal coupling of neutrino flavor eigenstates with the gravitational field. The neutrino energy dependence of this oscillation probability is different from that of the usual mass-mixing neutrino oscillations. In this work we explore, in detail, the viability of the VEP hypothesis as a solution to the solar neutrino problem in a two generation scenario with both the active and sterile neutrino alternatives, choosing these states to be massless. To obtain the best-fit values of the oscillation parameters we perform a chi square analysis for the total rates of solar neutrinos seen at the Chlorine (Homestake), Gallium (Gallex and SAGE), Kamiokande, and SuperKamiokande (SK) experiments. We find that the goodness of these fits is never satisfactory. It markedly improves if the Chlorine data is excluded from the analysis, especially for VEP transformation to sterile neutrinos. The 1117-day SK data for recoil electron sp...

  1. Diabetes and hypertension care among male prisoners in Mexico City: exploring transition of care and the equivalence principle.

    Science.gov (United States)

    Silverman-Retana, Omar; Servan-Mori, Edson; Lopez-Ridaura, Ruy; Bautista-Arredondo, Sergio

    2016-07-01

    To document the performance of diabetes and hypertension care in two large male prisons in Mexico City. We analyzed data from a cross-sectional study carried out during July-September 2010, including 496 prisoners with hypertension or diabetes in Mexico City. Bivariate and multivariable logistic regressions were used to assess process-of-care indicators and disease control status. Hypertension and diabetes prevalence were estimated on 2.1 and 1.4 %, respectively. Among prisoners with diabetes 22.7 % (n = 62) had hypertension as comorbidity. Low achievement of process-of-care indicators-follow-up visits, blood pressure and laboratory assessments-were observed during incarceration compared to the same prisoners in the year prior to incarceration. In contrast to nonimprisoned diabetes population from Mexico City and from the lowest quintile of socioeconomic status at the national level, prisoners with diabetes had the lowest performance on process-of-care indicators. Continuity of care for chronic diseases, coupled with the equivalence of care principle, should provide the basis for designing chronic disease health policy for prisoners, with the goal of consistent transition of care from community to prison and vice versa.

  2. Friction reduction using discrete surface textures: principle and design

    International Nuclear Information System (INIS)

    Hsu, Stephen M; Jing, Yang; Hua, Diann; Zhang, Huan

    2014-01-01

    There have been many reports on the use of dimples, grooves, and other surface textures to control friction in sliding interfaces. The effectiveness of surface textures in friction reduction has been demonstrated in conformal contacts under high speed low load applications such as mechanical seals and automotive water pump seals, etc., resulting in reduced friction and longer durability. For sliding components with higher contact pressures or lower speeds, conflicting results were reported. Reasons for the inconsistency may be due to the differences in texture fabrication techniques, lack of dimple size and shape uniformity, and different tester used. This paper examines the basic principles on which surface textural patterns influence friction under the three principle lubrication regimes: hydrodynamic, elastohydrodynamic, and boundary lubrication regimes. Our findings suggest that each regime requires specific dimple size, shape, depth, and areal density to achieve friction reduction. Control experiments were also conducted to explore mechanisms of friction reduction. The dimple geometric shape and the dimple's orientation with respect to the sliding direction influence friction significantly. The underlying mechanisms for friction control via textures are discussed. (paper)

  3. Test of the Weak Equivalence Principle using LIGO observations of GW150914 and Fermi observations of GBM transient 150914

    Directory of Open Access Journals (Sweden)

    Molin Liu

    2017-07-01

    Full Text Available About 0.4 s after the Laser Interferometer Gravitational-Wave Observatory (LIGO detected a transient gravitational-wave (GW signal GW150914, the Fermi Gamma-ray Burst Monitor (GBM also found a weak electromagnetic transient (GBM transient 150914. Time and location coincidences favor a possible association between GW150904 and GBM transient 150914. Under this possible association, we adopt Fermi's electromagnetic (EM localization and derive constraints on possible violations of the Weak Equivalence Principle (WEP from the observations of two events. Our calculations are based on four comparisons: (1 The first is the comparison of the initial GWs detected at the two LIGO sites. From the different polarizations of these initial GWs, we obtain a limit on any difference in the parametrized post-Newtonian (PPN parameter Δγ≲10−10. (2 The second is a comparison of GWs and possible EM waves. Using a traditional super-Eddington accretion model for GBM transient 150914, we again obtain an upper limit Δγ≲10−10. Compared with previous results for photons and neutrinos, our limits are five orders of magnitude stronger than those from PeV neutrinos in blazar flares, and seven orders stronger than those from MeV neutrinos in SN1987A. (3 The third is a comparison of GWs with different frequencies in the range [35 Hz, 250 Hz]. (4 The fourth is a comparison of EM waves with different energies in the range [1 keV, 10 MeV]. These last two comparisons lead to an even stronger limit, Δγ≲10−8. Our results highlight the potential of multi-messenger signals exploiting different emission channels to strengthen existing tests of the WEP.

  4. A Pontryagin Minimum Principle-Based Adaptive Equivalent Consumption Minimum Strategy for a Plug-in Hybrid Electric Bus on a Fixed Route

    Directory of Open Access Journals (Sweden)

    Shaobo Xie

    2017-09-01

    Full Text Available When developing a real-time energy management strategy for a plug-in hybrid electric vehicle, it is still a challenge for the Equivalent Consumption Minimum Strategy to achieve near-optimal energy consumption, because the optimal equivalence factor is not readily available without the trip information. With the help of realistic speeding profiles sampled from a plug-in hybrid electric bus running on a fixed commuting line, this paper proposes a convenient and effective approach of determining the equivalence factor for an adaptive Equivalent Consumption Minimum Strategy. Firstly, with the adaptive law based on the feedback of battery SOC, the equivalence factor is described as a combination of the major component and tuning component. In particular, the major part defined as a constant is applied to the inherent consistency of regular speeding profiles, while the second part including a proportional and integral term can slightly tune the equivalence factor to satisfy the disparity of daily running cycles. Moreover, Pontryagin’s Minimum Principle is employed and solved by using the shooting method to capture the co-state dynamics, in which the Secant method is introduced to adjust the initial co-state value. And then the initial co-state value in last shooting is taken as the optimal stable constant of equivalence factor. Finally, altogether ten successive driving profiles are selected with different initial SOC levels to evaluate the proposed method, and the results demonstrate the excellent fuel economy compared with the dynamic programming and PMP method.

  5. Simulation Study of Near-Surface Coupling of Nuclear Devices vs. Equivalent High-Explosive Charges

    Energy Technology Data Exchange (ETDEWEB)

    Fournier, Kevin B [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Walton, Otis R [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Benjamin, Russ [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Dunlop, William H [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-09-29

    A computational study was performed to examine the differences in near-surface ground-waves and air-blast waves generated by high-explosive energy sources and those generated by much higher energy - density low - yield nuclear sources. The study examined the effect of explosive-source emplacement (i.e., height-of-burst, HOB, or depth-of-burial, DOB) over a range from depths of -35m to heights of 20m, for explosions with an explosive yield of 1-kt . The chemical explosive was modeled by a JWL equation-of-state model for a ~14m diameter sphere of ANFO (~1,200,000kg – 1 k t equivalent yield ), and the high-energy-density source was modeled as a one tonne (1000 kg) plasma of ‘Iron-gas’ (utilizing LLNL’s tabular equation-of-state database, LEOS) in a 2m diameter sphere, with a total internal-energy content equivalent to 1 k t . A consistent equivalent-yield coupling-factor approach was developed to compare the behavior of the two sources. The results indicate that the equivalent-yield coupling-factor for air-blasts from 1 k t ANFO explosions varies monotonically and continuously from a nearly perfec t reflected wave off of the ground surface for a HOB ≈ 20m, to a coupling factor of nearly zero at DOB ≈ -25m. The nuclear air - blast coupling curve, on the other hand, remained nearly equal to a perfectly reflected wave all the way down to HOB’s very near zero, and then quickly dropped to a value near zero for explosions with a DOB ≈ -10m. The near - surface ground - wave traveling horizontally out from the explosive source region to distances of 100’s of meters exhibited equivalent - yield coupling - factors t hat varied nearly linearly with HOB/DOB for the simulated ANFO explosive source, going from a value near zero at HOB ≈ 5m to nearly one at DOB ≈ -25m. The nuclear-source generated near-surface ground wave coupling-factor remained near zero for almost all HOB’s greater than zero, and then appeared to vary nearly - linearly with depth

  6. Equivalent Lagrangians

    International Nuclear Information System (INIS)

    Hojman, S.

    1982-01-01

    We present a review of the inverse problem of the Calculus of Variations, emphasizing the ambiguities which appear due to the existence of equivalent Lagrangians for a given classical system. In particular, we analyze the properties of equivalent Lagrangians in the multidimensional case, we study the conditions for the existence of a variational principle for (second as well as first order) equations of motion and their solutions, we consider the inverse problem of the Calculus of Variations for singular systems, we state the ambiguities which emerge in the relationship between symmetries and conserved quantities in the case of equivalent Lagrangians, we discuss the problems which appear in trying to quantize classical systems which have different equivalent Lagrangians, we describe the situation which arises in the study of equivalent Lagrangians in field theory and finally, we present some unsolved problems and discussion topics related to the content of this article. (author)

  7. First principles studies of complex oxide surfaces and interfaces

    International Nuclear Information System (INIS)

    Noguera, Claudine; Finocchi, Fabio; Goniakowski, Jacek

    2004-01-01

    Oxides enter our everyday life and exhibit an impressive variety of physical and chemical properties. The understanding of their behaviour, which is often determined by the electronic and atomic structures of their surfaces and interfaces, is a key question in many fields, such as geology, environmental chemistry, catalysis, thermal coatings, microelectronics, and bioengineering. In the last decade, first principles methods, mainly those based on the density functional theory, have been frequently applied to study complex oxide surfaces and interfaces, complementing the experimental observations. In this work, we discuss some of these contributions, with emphasis on several issues that are especially important when dealing with oxides: the local electronic structure at interfaces, and its connection with chemical reactivity; the charge redistribution and the bonding variations, in relation to screening properties; and the possibility of bridging the gap between model and real systems by taking into account the chemical environments and the effect of finite temperatures, and by performing simulations on systems of an adequate (large) size

  8. Adaptation of the TH Epsilon Mu formalism for the analysis of the equivalence principle in the presence of the weak and electroweak interaction

    Science.gov (United States)

    Fennelly, A. J.

    1981-01-01

    The TH epsilon mu formalism, used in analyzing equivalence principle experiments of metric and nonmetric gravity theories, is adapted to the description of the electroweak interaction using the Weinberg-Salam unified SU(2) x U(1) model. The use of the TH epsilon mu formalism is thereby extended to the weak interactions, showing how the gravitational field affects W sub mu (+ or -1) and Z sub mu (0) boson propagation and the rates of interactions mediated by them. The possibility of a similar extension to the strong interactions via SU(5) grand unified theories is briefly discussed. Also, using the effects of the potentials on the baryon and lepton wave functions, the effects of gravity on transition mediated in high-A atoms which are electromagnetically forbidden. Three possible experiments to test the equivalence principle in the presence of the weak interactions, which are technologically feasible, are then briefly outline: (1) K-capture by the FE nucleus (counting the emitted X-ray); (2) forbidden absorption transitions in high-A atoms' vapor; and (3) counting the relative Beta-decay rates in a suitable alpha-beta decay chain, assuming the strong interactions obey the equivalence principle.

  9. Completely boundary-free minimum and maximum principles for neutron transport and their least-squares and Galerkin equivalents

    International Nuclear Information System (INIS)

    Ackroyd, R.T.

    1982-01-01

    Some minimum and maximum variational principles for even-parity neutron transport are reviewed and the corresponding principles for odd-parity transport are derived by a simple method to show why the essential boundary conditions associated with these maximum principles have to be imposed. The method also shows why both the essential and some of the natural boundary conditions associated with these minimum principles have to be imposed. These imposed boundary conditions for trial functions in the variational principles limit the choice of the finite element used to represent trial functions. The reasons for the boundary conditions imposed on the principles for even- and odd-parity transport point the way to a treatment of composite neutron transport, for which completely boundary-free maximum and minimum principles are derived from a functional identity. In general a trial function is used for each parity in the composite neutron transport, but this can be reduced to one without any boundary conditions having to be imposed. (author)

  10. Biophysical modelling of phytoplankton communities from first principles using two-layered spheres: Equivalent Algal Populations (EAP) model

    CSIR Research Space (South Africa)

    Robertson Lain, L

    2014-07-01

    Full Text Available (PFT) analysis. To these ends, an initial validation of a new model of Equivalent Algal Populations (EAP) is presented here. This paper makes a first order comparison of two prominent phytoplankton Inherent Optical Property (IOP) models with the EAP...

  11. Dynamical response of the Galileo Galilei on the ground rotor to test the equivalence principle: Theory, simulation, and experiment. II. The rejection of common mode forces

    International Nuclear Information System (INIS)

    Comandi, G.L.; Toncelli, R.; Chiofalo, M.L.; Bramanti, D.; Nobili, A.M.

    2006-01-01

    'Galileo Galilei on the ground' (GGG) is a fast rotating differential accelerometer designed to test the equivalence principle (EP). Its sensitivity to differential effects, such as the effect of an EP violation, depends crucially on the capability of the accelerometer to reject all effects acting in common mode. By applying the theoretical and simulation methods reported in Part I of this work, and tested therein against experimental data, we predict the occurrence of an enhanced common mode rejection of the GGG accelerometer. We demonstrate that the best rejection of common mode disturbances can be tuned in a controlled way by varying the spin frequency of the GGG rotor

  12. The equivalent incidence angle for porous absorbers backed by a hard surface

    DEFF Research Database (Denmark)

    Jeong, Cheol-Ho; Brunskog, Jonas

    2013-01-01

    experiment using a free-field absorption measurement technique with a source at the equivalent angle. This study investigates the equivalent angle for locally and extendedly reacting porous media mainly by a numerical approach: Numerical minimizations of a cost function that is the difference between...... coefficients by free-field techniques, a broad incidence angle range can be suggested: 20 hi65 for extended reaction and hi65 for locally reacting porous absorbers, if an average difference of 0.05 is allowed.......An equivalent incidence angle is defined as the incidence angle at which the oblique incidence absorption coefficient best approximates the random incidence absorption coefficient. Once the equivalent angle is known, the random incidence absorption coefficient can be estimated by a single...

  13. Surface tension of the horizon and Archimedes' principle for gravity

    OpenAIRE

    Shu, Liangsuo; Cui, Kaifeng; Liu, Xiaokang; Liu, Zhichun; Liu, Wei

    2018-01-01

    In this letter, by combining the holographic principle with the graviton Bose-Einstein condensates hypothesis of gravitational backgrounds, we provide a theory of gravity, which provides some kinetic details of how the gravitational coupling between matter and spacetime works. The effective radial potential energy of an object in a gravitational field is found to be the sum of the interfacial energy caused by its micro horizon and the energy required to make room for it by displacing graviton...

  14. The special theory of Brownian relativity: equivalence principle for dynamic and static random paths and uncertainty relation for diffusion.

    Science.gov (United States)

    Mezzasalma, Stefano A

    2007-03-15

    The theoretical basis of a recent theory of Brownian relativity for polymer solutions is deepened and reexamined. After the problem of relative diffusion in polymer solutions is addressed, its two postulates are formulated in all generality. The former builds a statistical equivalence between (uncorrelated) timelike and shapelike reference frames, that is, among dynamical trajectories of liquid molecules and static configurations of polymer chains. The latter defines the "diffusive horizon" as the invariant quantity to work with in the special version of the theory. Particularly, the concept of universality in polymer physics corresponds in Brownian relativity to that of covariance in the Einstein formulation. Here, a "universal" law consists of a privileged observation, performed from the laboratory rest frame and agreeing with any diffusive reference system. From the joint lack of covariance and simultaneity implied by the Brownian Lorentz-Poincaré transforms, a relative uncertainty arises, in a certain analogy with quantum mechanics. It is driven by the difference between local diffusion coefficients in the liquid solution. The same transformation class can be used to infer Fick's second law of diffusion, playing here the role of a gauge invariance preserving covariance of the spacetime increments. An overall, noteworthy conclusion emerging from this view concerns the statistics of (i) static macromolecular configurations and (ii) the motion of liquid molecules, which would be much more related than expected.

  15. Biophysical modelling of phytoplankton communities from first principles using two-layered spheres: Equivalent Algal Populations (EAP) model.

    Science.gov (United States)

    Robertson Lain, L; Bernard, S; Evers-King, H

    2014-07-14

    There is a pressing need for improved bio-optical models of high biomass waters as eutrophication of coastal and inland waters becomes an increasing problem. Seasonal boom conditions in the Southern Benguela and persistent harmful algal production in various inland waters in Southern Africa present valuable opportunities for the development of such modelling capabilities. The phytoplankton-dominated signal of these waters additionally addresses an increased interest in Phytoplankton Functional Type (PFT) analysis. To these ends, an initial validation of a new model of Equivalent Algal Populations (EAP) is presented here. This paper makes a first order comparison of two prominent phytoplankton Inherent Optical Property (IOP) models with the EAP model, which places emphasis on explicit bio-physical modelling of the phytoplankton population as a holistic determinant of inherent optical properties. This emphasis is shown to have an impact on the ability to retrieve the detailed phytoplankton spectral scattering information necessary for PFT applications and to successfully simulate reflectance across wide ranges of physical environments, biomass, and assemblage characteristics.

  16. First principles study of halogens adsorption on intermetallic surfaces

    International Nuclear Information System (INIS)

    Zhu, Quanxi; Wang, Shao-qing

    2016-01-01

    Graphical abstract: - Highlights: • The linear relation between adsorbates induced work function change and dipole moment change also exists for intermetallic surfaces. • It is just a common linear relationship rather than a directly proportion. • A new weight parameter β is proposed to describe different factors effect on work function shift. - Abstract: Halides are often present at electrochemical environment, they can directly influence the electrode potential or zero charge potential through the induced work-function change. In this work, we focused in particular on the halogen-induced work function change as a function of the coverage of fluorine, chlorine, bromine and iodine on Al_2Au and Al_2Pt (110) surfaces. Results show that the real relation between work function change and dipole moment change for halogens adsorption on intermetallic surfaces is just a common linear relationship rather than a directly proportion. Besides, the different slopes between fitted lines and the theoretical slope employed in pure metal surfaces demonstrating that the halogens adsorption on intermetallic surfaces are more complicated. We also present a weight parameter β to describe different factors effect on work function shift and finally qualify which factor dominates the shift direction.

  17. Electrostatic Positioning System for a free fall test at drop tower Bremen and an overview of tests for the Weak Equivalence Principle in past, present and future

    Science.gov (United States)

    Sondag, Andrea; Dittus, Hansjörg

    2016-08-01

    The Weak Equivalence Principle (WEP) is at the basis of General Relativity - the best theory for gravitation today. It has been and still is tested with different methods and accuracies. In this paper an overview of tests of the Weak Equivalence Principle done in the past, developed in the present and planned for the future is given. The best result up to now is derived from the data of torsion balance experiments by Schlamminger et al. (2008). An intuitive test of the WEP consists of the comparison of the accelerations of two free falling test masses of different composition. This has been carried through by Kuroda & Mio (1989, 1990) with the up to date most precise result for this setup. There is still more potential in this method, especially with a longer free fall time and sensors with a higher resolution. Providing a free fall time of 4.74 s (9.3 s using the catapult) the drop tower of the Center of Applied Space Technology and Microgravity (ZARM) at the University of Bremen is a perfect facility for further improvements. In 2001 a free fall experiment with high sensitive SQUID (Superconductive QUantum Interference Device) sensors tested the WEP with an accuracy of 10-7 (Nietzsche, 2001). For optimal conditions one could reach an accuracy of 10-13 with this setup (Vodel et al., 2001). A description of this experiment and its results is given in the next part of this paper. For the free fall of macroscopic test masses it is important to start with precisely defined starting conditions concerning the positions and velocities of the test masses. An Electrostatic Positioning System (EPS) has been developed to this purpose. It is described in the last part of this paper.

  18. Chlorination of zirconium (0001) surface: A first-principles study.

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Eunja [Univ. of Nevada, Las Vegas, NV (United States). Dept. of Physics and Astronomy; Weck, Philippe F [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Borjas, Rosendo [Univ. of Nevada, Las Vegas, NV (United States). Dept. of Chemistry; Poineau, Frederic [Univ. of Nevada, Las Vegas, NV (United States). Dept. of Chemistry

    2017-01-01

    Here, the mechanisms and energetics of Zr(0001) surface chlorination by dissociative adsorption of gaseous Cl2, and associated speciation and surface degradation processes, have been investigated within the framework of density functional theory. Chlorination of Zr(0001) is predicted to be exothermic by ~3 eV/Cl for dissociative adsorption of a single Cl2 molecule, followed by exothermic chlorination to 1ML and 2 ML under Cl-rich conditions, with respective energy gains of 1.93 and 2.79 eV/Cl. Calculations also show that exfoliation of the top Cl-Zr-Cl sandwich layers is exothermic and most energetically favorable, and can thus be considered as a leading mechanism for Zr(0001) surface dissolution. Consistent with experimental findings, formation of ZrCl4 molecular products is also found to be dominant during Zr(0001) chlorination.

  19. Chlorination of zirconium (0001) surface: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Kim, E. [Univ. of Nevada, Las Vegas, NV (United States). Department of Physics and Astronomy; Weck, Philippe F [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Poineau, F. [Univ. of Nevada, Las Vegas, NV (United States). Department of Chemistry; Paviet, P. [Dept. of Energy (DOE), Washington DC (United States)

    2016-12-13

    The mechanisms and energetics of Zr(0001) surface chlorination by dissociative adsorption of gaseous Cl2, and associated speciation and surface degradation processes, have been investigated within the framework of density functional theory. Chlorination of Zr(0001) is predicted to be exothermic by 3 eV/Cl for dissociative adsorption of a single Cl2 molecule, followed by exothermic chlorination to 1ML and 2 ML under Cl-rich conditions, with respective energy gains of 1.93 and 2.79 eV/Cl. Calculations also show that exfoliation of the top Cl-Zr-Cl sandwich layers is exothermic and most energetically favorable, and can thus be considered as a leading mechanism for Zr(0001) surface dissolution. Finally, consistent with experimental findings, formation of ZrCl4 molecular products is also found to be dominant during Zr(0001) chlorination.

  20. Transtendon, Double-Row, Transosseous-Equivalent Arthroscopic Repair of Partial-Thickness, Articular-Surface Rotator Cuff Tears

    OpenAIRE

    Dilisio, Matthew F.; Miller, Lindsay R.; Higgins, Laurence D.

    2014-01-01

    Arthroscopic transtendinous techniques for the arthroscopic repair of partial-thickness, articular-surface rotator cuff tears offer the advantage of minimizing the disruption of the patient's remaining rotator cuff tendon fibers. In addition, double-row fixation of full-thickness rotator cuff tears has shown biomechanical advantages. We present a novel method combining these 2 techniques for transtendon, double-row, transosseous-equivalent arthroscopic repair of partial-thickness, articular-s...

  1. Assessment of patient support surfaces: principle, practice and limitations.

    Science.gov (United States)

    Rithalia, S

    2005-01-01

    Pressure ulcers cause great pain and suffering to patients as well as unnecessary strain on nursing staff. Their treatment is both costly and time consuming. Every effort therefore should be directed towards their prevention. Understanding of the aetiology of pressure ulcers is still incomplete and assessment of devices aimed at prevention is difficult. Over the years, numerous parameters, including interface pressure and transcutaneous blood gas measurements, have been used to evaluate mattresses and cushions. However, the quality of the data gathered is variable and its clinical interpretation remains unsatisfactory. It could be said that the science of evaluation of support surfaces is still at a formative stage, as clinical validation of many of the approaches has yet to be carried out.

  2. Adsorption configuration of magnesium on wurtzite gallium nitride surface using first-principles calculations

    International Nuclear Information System (INIS)

    Yan Han; Gan Zhiyin; Song Xiaohui; Chen Zhaohui; Xu Jingping; Liu Sheng

    2009-01-01

    First-principles calculations of magnesium adsorption at the Ga-terminated and N-terminated {0 0 0 1} basal plane wurtzite gallium nitride surfaces have been carried out to explain the atomic-scale insight into the initial adsorption processes of magnesium doping in gallium nitride. The results reveal that magnesium adsorption on N-terminated surfaces is preferred than that on Ga-terminated surfaces. Furthermore, the surface diffusivity of magnesium atom on the N-terminated surface is much lower than that on the Ga-terminated surface, which is due to both the larger average adsorption energies and the lower adsorption distance on N-terminated surface than that on Ga-terminated surface. The results indicate that the p-type doping on the Ga-terminated surface will be better distributed than that on the N-terminated surface.

  3. Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: A review.

    Science.gov (United States)

    Zhao, Hongxia; Yang, Yong; Shu, Xin; Wang, Yanwei; Ran, Qianping

    2018-04-09

    First-principle calculations, especially by the density functional theory (DFT) methods, are becoming a power technique to study molecular structure and properties of organic/inorganic interfaces. This review introduces some recent examples on the study of adsorption models of organic molecules or oligomers on mineral surfaces and interfacial properties obtained from first-principles calculations. The aim of this contribution is to inspire scientists to benefit from first-principle calculations and to apply the similar strategies when studying and tailoring interfacial properties at the atomistic scale, especially for those interested in the design and development of new molecules and new products. Copyright © 2017. Published by Elsevier B.V.

  4. Flexural Behavior of Concrete Beam Strengthened by Near-Surface Mounted CFRP Reinforcement Using Equivalent Section Model

    Directory of Open Access Journals (Sweden)

    Woo-tai Jung

    2017-01-01

    Full Text Available FRP (fiber reinforced polymer has found wide applications as an alternative to steel rebar not only for the repair and strengthening of existing structures but also for the erection of new structures. Near-surface mounted (NSM strengthening was introduced as an alternative of externally bonded reinforcement (EBR but this method also experiences early bond failure, which stresses the importance of predicting accurately the bond failure behavior in order to evaluate precisely the performance of NSM reinforcement. This study proposes the equivalent section model assuming monolithic behavior of the filler and CFRP reinforcement. This equivalent section model enables establishing a bond failure model applicable independently of the sectional shape of the CFRP reinforcement. This so-derived bond failure model is then validated experimentally by means of beams flexure-strengthened by NSM CFRP reinforcements with various cross-sections. Finally, analytical analysis applying the bond failure model considering the equivalent section and defined failure criteria is performed. The results show the accuracy of the prediction of the failure mode as well as the accurate prediction of the experimental results regardless of the sectional shape of the CFRP reinforcement.

  5. Flight Deck Display Technologies for 4DT and Surface Equivalent Visual Operations

    Science.gov (United States)

    Prinzel, Lawrence J., III; Jones, Denis R.; Shelton, Kevin J.; Arthur, Jarvis J., III; Bailey, Randall E.; Allamandola, Angela S.; Foyle, David C.; Hooey, Becky L.

    2009-01-01

    NASA research is focused on flight deck display technologies that may significantly enhance situation awareness, enable new operating concepts, and reduce the potential for incidents/accidents for terminal area and surface operations. The display technologies include surface map, head-up, and head-worn displays; 4DT guidance algorithms; synthetic and enhanced vision technologies; and terminal maneuvering area traffic conflict detection and alerting systems. This work is critical to ensure that the flight deck interface technologies and the role of the human participants can support the full realization of the Next Generation Air Transportation System (NextGen) and its novel operating concepts.

  6. Verification of the weak equivalence principle of supports and heavy masses using SQUIDs; Ueberpruefung des schwachen Aequivalenzprinzips von Traegern und schwerer Masse mittels Squids

    Energy Technology Data Exchange (ETDEWEB)

    Vodel, W.; Nietzsche, S.; Neubert, R. [Friedrich-Schiller-Universitaet Jena (Germany). Inst. fuer Festkoerperphysik; Dittus, H. [Univ. Bremen (Germany). Zentrum fuer angewandte Raumfahrttechnologie und Mikrogravitation

    2003-07-01

    The weak equivalence principle is one of the fundamental hypotheses of general relativity and one of the key elements of our physical picture of the world, but since Galileo there has been no satisfactory way of verifying it. The new SQUID technology may offer a solution. The contribution presents the experiments of Jena University. Applications are envisaged, e.g., in the STEP space mission of the NASA/ESA. [German] Das Schwache Aequivalenzprinzip ist eine der grundlegenden Hypothesen der Allgemeinen Relativitaetstheorie und damit einer der Grundpfeiler unseres physikalischen Weltbildes. Obwohl es seit den ersten Experimenten von Galileo Galilei am Schiefen Turm zu Pisa im Jahre 1638 bis heute schon zahlreiche und immer praeziser werdende Messungen zur Ueberpruefung der Aequivalenz von schwerer und traeger Masse gegeben hat, ist die strenge Gueltigkeit dieses fundamentalen Prinzips experimentell vergleichsweise unzureichend bestimmt. Neuere Methoden, wie der Einsatz SQUID-basierter Messtechnik und die Durchfuehrung von Experimenten auf Satelliten, lassen Verbesserungen schon in naher Zukunft erwarten, so dass theoretische Ueberlegungen zur Vereinigung aller uns bekannten physikalischen Wechselwirkungen, die eine Verletzung des Schwachen Aequivalenzprinzips voraussagen, experimentell eingegrenzt werden koennten. Der Beitrag gibt einen Ueberblick ueber die an der Universitaet Jena entwickelte SQUID-basierte Messtechnik zum Test des Aequivalenzprinzips und fasst die bisher bei Freifallversuchen am Fallturm Bremen erzielten experimentellen Ergebnisse zusammen. Ein Ausblick auf die geplante Raumfahrtmission STEP der NASA/ESA zum Praezisionstest des Schwachen Aequivalenzprinzips schliesst den Beitrag ab. (orig.)

  7. Transtendon, double-row, transosseous-equivalent arthroscopic repair of partial-thickness, articular-surface rotator cuff tears.

    Science.gov (United States)

    Dilisio, Matthew F; Miller, Lindsay R; Higgins, Laurence D

    2014-10-01

    Arthroscopic transtendinous techniques for the arthroscopic repair of partial-thickness, articular-surface rotator cuff tears offer the advantage of minimizing the disruption of the patient's remaining rotator cuff tendon fibers. In addition, double-row fixation of full-thickness rotator cuff tears has shown biomechanical advantages. We present a novel method combining these 2 techniques for transtendon, double-row, transosseous-equivalent arthroscopic repair of partial-thickness, articular-surface rotator cuff tears. Direct visualization of the reduction of the retracted articular tendon layer to its insertion on the greater tuberosity is the key to the procedure. Linking the medial-row anchors and using a double-row construct provide a stable repair that allows early shoulder motion to minimize the risk of postoperative stiffness.

  8. First-principle study of Mg adsorption on Si(111) surfaces

    International Nuclear Information System (INIS)

    Min-Ju, Ying; Ping, Zhang; Xiao-Long, Du

    2009-01-01

    We have carried out first-principle calculations of Mg adsorption on Si(111) surfaces. Different adsorption sites and coverage effects have been considered. We found that the threefold hollow adsorption is energy-favoured in each coverage considered, while for the clean Si(111) surface of metallic feature, we found that 0.25 and 0.5 ML Mg adsorption leads to a semiconducting surface. The results for the electronic behaviour suggest a polarized covalent bonding between the Mg adatom and Si(111) surface. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  9. First-principles studies on the adsorption of molecular oxygen on Ba(110) surface

    International Nuclear Information System (INIS)

    Li, S.F.; Xue Xinlian; Li Pinglin; Li Xinjian; Jia Yu

    2006-01-01

    The adsorption of O 2 on Ba(110) surface is studied with first-principles calculations based on density functional theory. Our calculations predict that O 2 may prefer to dissociative adsorption on Ba(110) surface without obvious barrier. Also our results do not support the model of charge transfer from the surface to the molecule as a bond breaking mechanism. Instead, the increasing hybridization between O 2 orbitals and the d states of Ba(110) surface may play an important role in the dissociation adsorption

  10. Global multiresolution models of surface wave propagation: comparing equivalently regularized Born and ray theoretical solutions

    Science.gov (United States)

    Boschi, Lapo

    2006-10-01

    I invert a large set of teleseismic phase-anomaly observations, to derive tomographic maps of fundamental-mode surface wave phase velocity, first via ray theory, then accounting for finite-frequency effects through scattering theory, in the far-field approximation and neglecting mode coupling. I make use of a multiple-resolution pixel parametrization which, in the assumption of sufficient data coverage, should be adequate to represent strongly oscillatory Fréchet kernels. The parametrization is finer over North America, a region particularly well covered by the data. For each surface-wave mode where phase-anomaly observations are available, I derive a wide spectrum of plausible, differently damped solutions; I then conduct a trade-off analysis, and select as optimal solution model the one associated with the point of maximum curvature on the trade-off curve. I repeat this exercise in both theoretical frameworks, to find that selected scattering and ray theoretical phase-velocity maps are coincident in pattern, and differ only slightly in amplitude.

  11. First principle study of structural, electronic and fermi surface properties of aluminum praseodymium

    Science.gov (United States)

    Shugani, Mani; Aynyas, Mahendra; Sanyal, S. P.

    2018-05-01

    We present a structural, Electronic and Fermi surface properties of Aluminum Praseodymium (AlPr) using First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The ground state properties along with electronic and Fermi surface properties are studied. It is found that AlPr is metallic and the bonding between Al and Pr is covalent.

  12. On the number of certain del Pezzo surfaces of degree four violating the Hasse principle

    NARCIS (Netherlands)

    Jahnel, Jörg; Schindler, Damaris

    2016-01-01

    We give an asymptotic expansion for the density of del Pezzo surfaces of degree four in a certain Birch Swinnerton-Dyer family violating the Hasse principle due to a Brauer-Manin obstruction. Under the assumption of Schinzel's hypothesis and the finiteness of Tate-Shafarevich groups for elliptic

  13. Articular surface approximation in equivalent spatial parallel mechanism models of the human knee joint: an experiment-based assessment.

    Science.gov (United States)

    Ottoboni, A; Parenti-Castelli, V; Sancisi, N; Belvedere, C; Leardini, A

    2010-01-01

    In-depth comprehension of human joint function requires complex mathematical models, which are particularly necessary in applications of prosthesis design and surgical planning. Kinematic models of the knee joint, based on one-degree-of-freedom equivalent mechanisms, have been proposed to replicate the passive relative motion between the femur and tibia, i.e., the joint motion in virtually unloaded conditions. In the mechanisms analysed in the present work, some fibres within the anterior and posterior cruciate and medial collateral ligaments were taken as isometric during passive motion, and articulating surfaces as rigid. The shapes of these surfaces were described with increasing anatomical accuracy, i.e. from planar to spherical and general geometry, which consequently led to models with increasing complexity. Quantitative comparison of the results obtained from three models, featuring an increasingly accurate approximation of the articulating surfaces, was performed by using experimental measurements of joint motion and anatomical structure geometries of four lower-limb specimens. Corresponding computer simulations of joint motion were obtained from the different models. The results revealed a good replication of the original experimental motion by all models, although the simulations also showed that a limit exists beyond which description of the knee passive motion does not benefit considerably from further approximation of the articular surfaces.

  14. Dynamical response of the Galileo Galilei on the ground rotor to test the equivalence principle: Theory, simulation, and experiment. I. The normal modes

    International Nuclear Information System (INIS)

    Comandi, G.L.; Chiofalo, M.L.; Toncelli, R.; Bramanti, D.; Polacco, E.; Nobili, A.M.

    2006-01-01

    Recent theoretical work suggests that violation of the equivalence principle might be revealed in a measurement of the fractional differential acceleration η between two test bodies-of different compositions, falling in the gravitational field of a source mass--if the measurement is made to the level of η≅10 -13 or better. This being within the reach of ground based experiments gives them a new impetus. However, while slowly rotating torsion balances in ground laboratories are close to reaching this level, only an experiment performed in a low orbit around the Earth is likely to provide a much better accuracy. We report on the progress made with the 'Galileo Galilei on the ground' (GGG) experiment, which aims to compete with torsion balances using an instrument design also capable of being converted into a much higher sensitivity space test. In the present and following articles (Part I and Part II), we demonstrate that the dynamical response of the GGG differential accelerometer set into supercritical rotation-in particular, its normal modes (Part I) and rejection of common mode effects (Part II)-can be predicted by means of a simple but effective model that embodies all the relevant physics. Analytical solutions are obtained under special limits, which provide the theoretical understanding. A simulation environment is set up, obtaining a quantitative agreement with the available experimental data on the frequencies of the normal modes and on the whirling behavior. This is a needed and reliable tool for controlling and separating perturbative effects from the expected signal, as well as for planning the optimization of the apparatus

  15. Surface Reactivity of Li2MnO3: First-Principles and Experimental Study.

    Science.gov (United States)

    Quesne-Turin, Ambroise; Flahaut, Delphine; Croguennec, Laurence; Vallverdu, Germain; Allouche, Joachim; Charles-Blin, Youn; Chotard, Jean-Noël; Ménétrier, Michel; Baraille, Isabelle

    2017-12-20

    This article deals with the surface reactivity of (001)-oriented Li 2 MnO 3 crystals investigated from a multitechnique approach combining material synthesis, X-ray photoemission spectroscopy (XPS), scanning electron microscopy, Auger electron spectroscopy, and first-principles calculations. Li 2 MnO 3 is considered as a model compound suitable to go further in the understanding of the role of tetravalent manganese atoms in the surface reactivity of layered lithium oxides. The knowledge of the surface properties of such materials is essential to understand the mechanisms involved in parasitic phenomena responsible for early aging or poor storage performances of lithium-ion batteries. The surface reactivity was probed through the adsorption of SO 2 gas molecules on large Li 2 MnO 3 crystals to be able to focus the XPS beam on the top of the (001) surface. A chemical mapping and XPS characterization of the material before and after SO 2 adsorption show in particular that the adsorption is homogeneous at the micro- and nanoscale and involves Mn reduction, whereas first-principles calculations on a slab model of the surface allow us to conclude that the most energetically favorable species formed is a sulfate with charge transfer implying reduction of Mn.

  16. The Sabatier Principle Illustrated by Catalytic H2O2 Decomposition on Metal Surfaces

    DEFF Research Database (Denmark)

    Laursen, Anders Bo; Man, Isabela Costinela; Trinhammer, Ole

    2011-01-01

    Heterogeneous catalysis is important in today’s industry. Hence, it is imperative to introduce students to this field and its tools. A new way of introducing one of these tools, the Sabatier principle, via a laboratory exercise is presented. A volcano plot is constructed for the well-known hetero......Heterogeneous catalysis is important in today’s industry. Hence, it is imperative to introduce students to this field and its tools. A new way of introducing one of these tools, the Sabatier principle, via a laboratory exercise is presented. A volcano plot is constructed for the well......-known heterogeneous H2O2 catalytic decomposition reaction on various metal foils. The activity per catalyst surface area versus the computationally calculated binding energy of OH groups on the catalysts is plotted. The OH group is identified as the only surface intermediate in an intuitive reaction mechanism...

  17. First Principles Calculations of Oxygen Adsorption on the UN(001) Surface

    International Nuclear Information System (INIS)

    Zhukovskii, Yuri F.; Bocharov, Dmitry; Kotomin, Eugene Alexej; Evarestov, Robert; Bandura, A.V.

    2009-01-01

    Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain considerable amount of oxygen impurities affecting fuel properties. In this study we focus on reactivity of the energetically most stable (001) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of O atoms adsorbed on the UN(001) surface are simulated here combining the two first principles calculation methods based on the plane wave basis set and that of the localized orbitals.

  18. Substitutional Co dopant on the GaAs(110) surface: A first principles study

    Energy Technology Data Exchange (ETDEWEB)

    Fang, Zhou; Yi, Zhijun, E-mail: zhijunyi@cumt.edu.cn

    2016-12-01

    Using the first principles ground state method, the electronic properties of single Co dopant replacing one Ga atom on the GaAs(110) surface are studied. Our calculated local density of states (LDOS) at Co site presents several distinct peaks above the valence band maximum (VBM), and this agrees with recent experiments. Moreover, the calculated STM images at bias voltages of 2 eV and −2 eV also agree with experiments. We discussed the origin of Co impurity induced distinct peaks, which can be characterized with the hybridization between Co d orbitals and p-like orbitals of surface As and Ga atoms.

  19. Babinet's principle and the band structure of surface waves on patterned metal arrays

    Science.gov (United States)

    Edmunds, J. D.; Taylor, M. C.; Hibbins, A. P.; Sambles, J. R.; Youngs, I. J.

    2010-05-01

    The microwave response of an array of square metal patches and its complementary structure, an array of square holes, has been experimentally studied. The resonant phenomena, which yield either enhanced transmission or reflection, are attributed to the excitation of diffractively coupled surface waves. The band structure of these surface modes has been quantified for both p-(transverse magnetic) and s-(transverse electric) polarized radiation and is found to be dependent on the periodicity of the electric and magnetic fields on resonance. The results are in excellent accord with predictions from finite element method modeling and the electromagnetic form of Babinet's principle [Babinet, C. R. Acad. Sci. 4, 638 (1837)].

  20. Babinet's principle and the band structure of surface waves on patterned metal arrays

    International Nuclear Information System (INIS)

    Edmunds, J. D.; Taylor, M. C.; Hibbins, A. P.; Sambles, J. R.; Youngs, I. J.

    2010-01-01

    The microwave response of an array of square metal patches and its complementary structure, an array of square holes, has been experimentally studied. The resonant phenomena, which yield either enhanced transmission or reflection, are attributed to the excitation of diffractively coupled surface waves. The band structure of these surface modes has been quantified for both p-(transverse magnetic) and s-(transverse electric) polarized radiation and is found to be dependent on the periodicity of the electric and magnetic fields on resonance. The results are in excellent accord with predictions from finite element method modeling and the electromagnetic form of Babinet's principle [Babinet, C. R. Acad. Sci. 4, 638 (1837)].

  1. Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Chohan, Urslaan K.; Jimenez-Melero, Enrique [School of Materials, The University of Manchester, Manchester M13 9PL (United Kingdom); Dalton Cumbrian Facility, The University of Manchester, Moor Row CA24 3HA (United Kingdom); Koehler, Sven P.K., E-mail: sven.koehler@manchester.ac.uk [Dalton Cumbrian Facility, The University of Manchester, Moor Row CA24 3HA (United Kingdom); School of Chemistry, The University of Manchester, Manchester M13 9PL (United Kingdom); Photon Science Institute, The University of Manchester, Manchester M13 9PL (United Kingdom)

    2016-11-30

    Highlights: • Potential energy surfaces for H diffusion on Fe(110) calculated. • Full vibrational analysis of surface modes performed. • Vibrational analysis establishes lb site as a transition state to the 3f site. • Pronounced buckling observed in the Fe surface layer. - Abstract: We have computed adsorption energies, vibrational frequencies, surface relaxation and buckling for hydrogen adsorbed on a body-centred-cubic Fe(110) surface as a function of the degree of H coverage. This adsorption system is important in a variety of technological processes such as the hydrogen embrittlement in ferritic steels, which motivated this work, and the Haber–Bosch process. We employed spin-polarised density functional theory to optimise geometries of a six-layer Fe slab, followed by frozen mode finite displacement phonon calculations to compute Fe–H vibrational frequencies. We have found that the quasi-threefold (3f) site is the most stable adsorption site, with adsorption energies of ∼3.0 eV/H for all coverages studied. The long-bridge (lb) site, which is close in energy to the 3f site, is actually a transition state leading to the stable 3f site. The calculated harmonic vibrational frequencies collectively span from 730 to 1220 cm{sup −1}, for a range of coverages. The increased first-to-second layer spacing in the presence of adsorbed hydrogen, and the pronounced buckling observed in the Fe surface layer, may facilitate the diffusion of hydrogen atoms into the bulk, and therefore impact the early stages of hydrogen embrittlement in steels.

  2. A systematic first-principles study of surface energies, surface relaxation and Friedel oscillation of magnesium surfaces

    International Nuclear Information System (INIS)

    Tang, Jia-Jun; Yang, Xiao-Bao; Zhao, Yu-Jun; OuYang, LiuZhang; Zhu, Min

    2014-01-01

    We systematically study the surface energies and surface relaxations of various low-index and high-index Mg surfaces. It is found that low-index surfaces are not necessarily stable as Mg(1 0  1-bar  0) is the most unstable surface in the series of Mg(1 0  1-bar  n) (n = 0–9). A surface-energy predicting model based on the bond cutting is proposed to explain the relative surface stabilities. The local relaxations of the low-index surfaces could be explained by the Friedel oscillation. For the high-index surfaces, the combination of charge smoothing effect and dramatic charge depletion influences the relaxations, which show a big difference from the low-index ones. Our findings provide theoretical data for considerable insights into the surface energies of hexagonal close-packed metals. (paper)

  3. Clean Os(0001) electronic surface states: A first-principle fully relativistic investigation

    Science.gov (United States)

    Urru, Andrea; Dal Corso, Andrea

    2018-05-01

    We analyze the electronic structure of the Os(0001) surface by means of first-principle calculations based on Fully Relativistic (FR) Density Functional Theory (DFT) and a Projector Augmented-Wave (PAW) approach. We investigate surface states and resonances analyzing their spin-orbit induced energy splitting and their spin polarization. The results are compared with previously studied surfaces Ir(111), Pt(111), and Au(111). We do not find any surface state in the gap similar to the L-gap of the (111) fcc surfaces, but find Rashba split resonances that cross the Fermi level and, as in the recently studied Ir(111) surface, have a characteristic downward dispersion. Moreover, for some selected surface states we study the spin polarization with respect to k∥, the wave-vector parallel to the surface. In some cases, such as the Rashba split resonances, the spin polarization shows a smooth behavior with slow rotations, in others the rotation is faster, due to mixing and anti-crossing of the states.

  4. First principles study of dissolved oxygen water adsorption on Fe (001 surfaces

    Directory of Open Access Journals (Sweden)

    Dong ZHANG

    2018-02-01

    Full Text Available In order to study the mechanism of dissolved oxygen content on the surface corrosion behavior of Fe-based heat transfer, the first principle is used to study the adsorption of O2 monomolecular, H2O monolayer and dissolved oxygen system on Fe-based heat transfer surface. The GGA/PBE approximation is used to calculate the adsorption energy, state density and population change during the adsorption process. Calculations prove that when the dissolved oxygen is adsorbed on the Fe-based surface, the water molecule tends to adsorb at the top sites, and the oxygen molecule tends to adsorb at Griffiths. When the H2O molecule adsorbs and interacts on the Fe (001 surface, the charge distribution of the interfacial double electric layer changes to cause the Fe atoms to lose electrons, resulting in the change of the surface potential. When the O2 molecule adsorbs on the Fe (001 crystal surfaces, the electrons on the Fe (001 surface are lost and the surface potential increases. O2 molecule and the surface of the Fe atoms are prone to electron transfer, in which O atom's 2p orbit for the adsorption of O2 molecule on Fe (001 crystal surface play a major role. With the increase of the proportion of O2 molecule in the dissolved oxygen water, the absolute value of the adsorption energy increases, and the interaction of the Fe-based heat transfer surface is stronger. This study explores the influence law of different dissolved oxygen on the Fe base heat exchange surface corrosion, and the base metal corrosion mechanism for experimental study provides a theoretical reference.

  5. DC cancellation as a method of generating a t2-response and of solving the radial position error in a concentric free-falling two-sphere equivalence-principle experiment in a drag-free satellite

    International Nuclear Information System (INIS)

    Lange, Benjamin

    2010-01-01

    This paper presents a new method for doing a free-fall equivalence-principle (EP) experiment in a satellite at ambient temperature which solves two problems that have previously blocked this approach. By using large masses to change the gravity gradient at the proof masses, the orbit dynamics of a drag-free satellite may be changed in such a way that the experiment can mimic a free-fall experiment in a constant gravitational field on the earth. An experiment using a sphere surrounded by a spherical shell both completely unsupported and free falling has previously been impractical because (1) it is not possible to distinguish between a small EP violation and a slight difference in the semi-major axes of the orbits of the two proof masses and (2) the position difference in the orbit due to an EP violation only grows as t whereas the largest disturbance grows as t 3/2 . Furthermore, it has not been known how to independently measure the positions of a shell and a solid sphere with sufficient accuracy. The measurement problem can be solved by using a two-color transcollimator (see the main text), and since the radial-position-error and t-response problems arise from the earth's gravity gradient and not from its gravity field, one solution is to modify the earth's gravity gradient with local masses fixed in the satellite. Since the gravity gradient at the surface of a sphere, for example, depends only on its density, the gravity gradients of laboratory masses and of the earth unlike their fields are of the same order of magnitude. In a drag-free satellite spinning perpendicular to the orbit plane, two fixed spherical masses whose connecting line parallels the satellite spin axis can generate a dc gravity gradient at test masses located between them which cancels the combined gravity gradient of the earth and differential centrifugal force. With perfect cancellation, the position-error problem vanishes and the response grows as t 2 along a line which always points toward

  6. Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles

    Science.gov (United States)

    Chohan, Urslaan K.; Jimenez-Melero, Enrique; Koehler, Sven P. K.

    2016-11-01

    We have computed adsorption energies, vibrational frequencies, surface relaxation and buckling for hydrogen adsorbed on a body-centred-cubic Fe(110) surface as a function of the degree of H coverage. This adsorption system is important in a variety of technological processes such as the hydrogen embrittlement in ferritic steels, which motivated this work, and the Haber-Bosch process. We employed spin-polarised density functional theory to optimise geometries of a six-layer Fe slab, followed by frozen mode finite displacement phonon calculations to compute Fe-H vibrational frequencies. We have found that the quasi-threefold (3f) site is the most stable adsorption site, with adsorption energies of ∼3.0 eV/H for all coverages studied. The long-bridge (lb) site, which is close in energy to the 3f site, is actually a transition state leading to the stable 3f site. The calculated harmonic vibrational frequencies collectively span from 730 to 1220 cm-1, for a range of coverages. The increased first-to-second layer spacing in the presence of adsorbed hydrogen, and the pronounced buckling observed in the Fe surface layer, may facilitate the diffusion of hydrogen atoms into the bulk, and therefore impact the early stages of hydrogen embrittlement in steels.

  7. Novel structures of oxygen adsorbed on a Zr(0001) surface predicted from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Bo [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China); Wang, Jianyun [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Lv, Jian [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); College of Materials Science and Engineering, Jilin University, Changchun, 130012 (China); Gao, Xingyu [Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, 100088 (China); CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Zhao, Yafan [CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Wang, Yanchao, E-mail: wyc@calypso.cn [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China); College of Materials Science and Engineering, Jilin University, Changchun, 130012 (China); Song, Haifeng, E-mail: song_haifeng@iapcm.ac.cn [Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, 100088 (China); CAEP Software Center for High Performance Numerical Simulation, Beijing, 100088 (China); Ma, Yanming [State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012 (China); Beijing computational science research center, Beijing,100084 (China)

    2017-01-30

    Highlights: • Two stable structures of O adsorbed on a Zr(0001) surface are predicted with SLAM. • A stable structure of O adsorbed on a Zr(0001) surface is proposed with MLAM. • The calculated work function change is agreement with experimental value. - Abstract: The structures of O atoms adsorbed on a metal surface influence the metal properties significantly. Thus, studying O chemisorption on a Zr surface is of great interest. We investigated O adsorption on a Zr(0001) surface using our newly developed structure-searching method combined with first-principles calculations. A novel structural prototype with a unique combination of surface face-centered cubic (SFCC) and surface hexagonal close-packed (SHCP) O adsorption sites was predicted using a single-layer adsorption model (SLAM) for a 0.5 and 1.0 monolayer (ML) O coverage. First-principles calculations based on the SLAM revealed that the new predicted structures are energetically favorable compared with the well-known SFCC structures for a low O coverage (0.5 and 1.0 ML). Furthermore, on basis of our predicted SFCC + SHCP structures, a new structure within multi-layer adsorption model (MLAM) was proposed to be more stable at the O coverage of 1.0 ML, in which adsorbed O atoms occupy the SFCC + SHCP sites and the substitutional octahedral sites. The calculated work functions indicate that the SFCC + SHCP configuration has the lowest work function of all known structures at an O coverage of 0.5 ML within the SLAM, which agrees with the experimental trend of work function with variation in O coverage.

  8. Evaluation of Mixed-Mode Data-Link Communications for NextGen 4DT and Equivalent Visual Surface Operations

    Science.gov (United States)

    Prinzel, Lawrence J., III; Shelton, Kevin J.; Jones, Denise R.; Allamandola, Angela S.; Arthur, Jarvis, J., III; Bailey, Randall E.

    2010-01-01

    By 2025, U.S. air traffic is predicted to increase 3-fold and may strain the current air traffic management system, which may not be able to accommodate this growth. In response to this challenge, a revolutionary new concept has been proposed for U.S. aviation operations, termed the Next Generation Air Transportation System or NextGen. Many key capabilities are being identified to enable NextGen, including the use of data-link communications. Because NextGen represents a radically different approach to air traffic management and requires a dramatic shift in the tasks, roles, and responsibilities for the flight deck, there are numerous research issues and challenges that must be overcome to ensure a safe, sustainable air transportation system. Flight deck display and crew-vehicle interaction concepts are being developed that proactively investigate and overcome potential technology and safety barriers that might otherwise constrain the full realization of NextGen. The paper describes simulation research examining data-link communications during 4DT and equivalent visual surface operations.

  9. NMR characterization of hydrocarbon adsorption on calcite surfaces: A first principles study

    Energy Technology Data Exchange (ETDEWEB)

    Bevilaqua, Rochele C. A.; Miranda, Caetano R. [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, UFABC, Santo André, SP (Brazil); Rigo, Vagner A. [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, UFABC, Santo André, SP (Brazil); Universidade Tecnológica Federal do Paraná, UTFPR, Cornélio Procópio, PR (Brazil); Veríssimo-Alves, Marcos [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, UFABC, Santo André, SP (Brazil); Departamento de Física, ICEx, Universidade Federal Fluminense, UFF, Volta Redonda, RJ (Brazil)

    2014-11-28

    The electronic and coordination environment of minerals surfaces, as calcite, are very difficult to characterize experimentally. This is mainly due to the fact that there are relatively few spectroscopic techniques able to detect Ca{sup 2+}. Since calcite is a major constituent of sedimentary rocks in oil reservoir, a more detailed characterization of the interaction between hydrocarbon molecules and mineral surfaces is highly desirable. Here we perform a first principles study on the adsorption of hydrocarbon molecules on calcite surface (CaCO{sub 3} (101{sup ¯}4)). The simulations were based on Density Functional Theory with Solid State Nuclear Magnetic Resonance (SS-NMR) calculations. The Gauge-Including Projector Augmented Wave method was used to compute mainly SS-NMR parameters for {sup 43}Ca, {sup 13}C, and {sup 17}O in calcite surface. It was possible to assign the peaks in the theoretical NMR spectra for all structures studied. Besides showing different chemical shifts for atoms located on different environments (bulk and surface) for calcite, the results also display changes on the chemical shift, mainly for Ca sites, when the hydrocarbon molecules are present. Even though the interaction of the benzene molecule with the calcite surface is weak, there is a clearly distinguishable displacement of the signal of the Ca sites over which the hydrocarbon molecule is located. A similar effect is also observed for hexane adsorption. Through NMR spectroscopy, we show that aromatic and alkane hydrocarbon molecules adsorbed on carbonate surfaces can be differentiated.

  10. Jump rates for surface diffusion of large molecules from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Shea, Patrick, E-mail: patrick.shea@dal.ca; Kreuzer, Hans Jürgen [Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Nova Scotia B3H 3J5 (Canada)

    2015-04-21

    We apply a recently developed stochastic model for the surface diffusion of large molecules to calculate jump rates for 9,10-dithioanthracene on a Cu(111) surface. The necessary input parameters for the stochastic model are calculated from first principles using density functional theory (DFT). We find that the inclusion of van der Waals corrections to the DFT energies is critical to obtain good agreement with experimental results for the adsorption geometry and energy barrier for diffusion. The predictions for jump rates in our model are in excellent agreement with measured values and show a marked improvement over transition state theory (TST). We find that the jump rate prefactor is reduced by an order of magnitude from the TST estimate due to frictional damping resulting from energy exchange with surface phonons, as well as a rotational mode of the diffusing molecule.

  11. On the calculation of principle curvatures of the left-ventricular surfaces.

    Science.gov (United States)

    Claus, Piet; Choi, Hon Fai; D'hooge, Jan; Rademakers, Frank E

    2008-01-01

    A local description of the shape of the left ventricle is relevant in assessing the process of adverse ventricular remodeling, associated with most cardiac pathologies, and in monitoring reverse remodeling by therapy. To quantify local shape of the left ventricle, one can calculate the curvature of its epicardial or endocardial surface. The 3D geometry of the heart and especially the ventricles, can typically be described using finite element meshes. From a mathematical point of view these meshes provide a local parametrization of the surface in the 3-dimensional space. We discuss the analytic derivation of the principle curvatures of the left-ventricular surfaces given their smooth finite-element meshes and apply this derivation to assess the regional shape of the normal porcine left ventricle.

  12. Density functional studies: First principles and semiempirical calculations of clusters and surfaces

    International Nuclear Information System (INIS)

    Sinnott, S.B.

    1993-01-01

    In the research presented here, various theoretical electronic structure techniques are utilized to analyze widely different systems from silicon clusters to transition metal solids and surfaces. For the silicon clusters, first principles density functional methods are used to investigate Si N for N = 2-8. The goal is to understand the different types of bonding that can occur in such small clusters where the coordination of the atoms differs substantially from that of the stable bulk tetrahedral bonding. Such uncoordinated structures can provide a good test of more approximate theories that can be used eventually to model silicon surfaces, of obvious technological importance. For the transition metal systems, non-self-consistent electronic structure methods are used to provide an understanding of the driving force for surface relaxations. An in-depth analysis of the results is presented and the physical basis of surface relaxation within the theory is discussed. In addition, the limitations inherent in calculations of metal surface relaxation are addressed. Finally, in an effort to increase understanding of approximate methods, a novel non-self-consistent density functional electronic structure method is developed that is ∼1000 times faster computationally than more sophisticated methods. This new method is tested for a variety of systems including diatomics, mixed clusters, surfaces and bulk lattices. The strengths and weaknesses of the new theory are discussed in detail, leading to greater understanding of non-self-consistent density functional theories as a whole

  13. The effect of oxygen molecule adsorption on lead iodide perovskite surface by first-principles calculation

    Science.gov (United States)

    Ma, Xia-Xia; Li, Ze-Sheng

    2018-01-01

    Oxygen molecule has a negative effect on perovskite solar cells, which has been investigated experimentally. However, detailed theoretical research is still rare. This study presents a microscopic view to reveal the interaction mechanism between O2 and perovskite based on the first-principles calculation. The results show that O2 is adsorbed on the (100) surface of MAPbI3 perovskite mainly by Van der Waals force. O2 adsorption makes the MAPbI3 surface generate a small number of positive charges, which leads to the increase of the work function of the MAPbI3 surface. This is in agreement with the experimental measurement. And increased work function of MAPbI3 surface is not beneficial to electron transfer from perovskite to electronic extraction layer (such as TiO2). Comparison of the density of states (DOS) of the clean (100) surface and the adsorbed system shows that an in-gap state belonging to O2 appears, which can explain the phenomenon observed from experiments that electron transfers from the surface of perovskite to O2 to form superoxide. The theoretical power conversion efficiency of the system with and without O2 adsorption is evaluated, and it turns out that the power conversion efficiency of the system with O2 adsorption is slightly lower than that of the system without O2 adsorption. This result indicates that avoiding the introduction of O2 molecules between perovskite and electronic extraction layer is beneficial to the perovskite solar cell.

  14. Surface Tension of Multi-phase Flow with Multiple Junctions Governed by the Variational Principle

    International Nuclear Information System (INIS)

    Matsutani, Shigeki; Nakano, Kota; Shinjo, Katsuhiko

    2011-01-01

    We explore a computational model of an incompressible fluid with a multi-phase field in three-dimensional Euclidean space. By investigating an incompressible fluid with a two-phase field geometrically, we reformulate the expression of the surface tension for the two-phase field found by Lafaurie et al. (J Comput Phys 113:134–147, 1994) as a variational problem related to an infinite dimensional Lie group, the volume-preserving diffeomorphism. The variational principle to the action integral with the surface energy reproduces their Euler equation of the two-phase field with the surface tension. Since the surface energy of multiple interfaces even with singularities is not difficult to be evaluated in general and the variational formulation works for every action integral, the new formulation enables us to extend their expression to that of a multi-phase (N-phase, N ≥ 2) flow and to obtain a novel Euler equation with the surface tension of the multi-phase field. The obtained Euler equation governs the equation for motion of the multi-phase field with different surface tension coefficients without any difficulties for the singularities at multiple junctions. In other words, we unify the theory of multi-phase fields which express low dimensional interface geometry and the theory of the incompressible fluid dynamics on the infinite dimensional geometry as a variational problem. We apply the equation to the contact angle problems at triple junctions. We computed the fluid dynamics for a two-phase field with a wall numerically and show the numerical computational results that for given surface tension coefficients, the contact angles are generated by the surface tension as results of balances of the kinematic energy and the surface energy.

  15. Second Harmonic Correlation Spectroscopy: Theory and Principles for Determining Surface Binding Kinetics.

    Science.gov (United States)

    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.

  16. The transnational ne bis in idem principle in the EU. Mutual recognition and equivalent protection of human rights

    Directory of Open Access Journals (Sweden)

    John A.E. Vervaele

    2005-12-01

    Full Text Available The deepening and widening of European integration has led to an increase in transborder crime. Concurrent prosecution and sanctioning by several Member States is not only a problem in inter-state relations and an obstacle in the European integration process, but also a violation of the ne bis in idem principle, defined as a transnational human right in a common judicial area. This article analyzes whether and to what extent the ECHR has contributed and may continue to contribute to the development of such a common ne bis in idem standard in Europe. It is also examined whether the application of the ne bis in idem principle in classic inter-state judicial cooperation in criminal matters in the framework of the Council of Europe may make such a contribution as well. The transnational function of the ne bis in idem principle is discussed in the light of the Court of Justice’s case law on ne bis in idem in the framework of the area of Freedom, Security and Justice. Finally the inherent tension between mutual recognition and the protection of human rights in transnational justice is analyzed by looking at the insertion of the ne bis in idem principle in the Framework Decision on the European arrest warrant.

  17. Superhydrophobic hierarchically structured surfaces in biology: evolution, structural principles and biomimetic applications.

    Science.gov (United States)

    Barthlott, W; Mail, M; Neinhuis, C

    2016-08-06

    A comprehensive survey of the construction principles and occurrences of superhydrophobic surfaces in plants, animals and other organisms is provided and is based on our own scanning electron microscopic examinations of almost 20 000 different species and the existing literature. Properties such as self-cleaning (lotus effect), fluid drag reduction (Salvinia effect) and the introduction of new functions (air layers as sensory systems) are described and biomimetic applications are discussed: self-cleaning is established, drag reduction becomes increasingly important, and novel air-retaining grid technology is introduced. Surprisingly, no evidence for lasting superhydrophobicity in non-biological surfaces exists (except technical materials). Phylogenetic trees indicate that superhydrophobicity evolved as a consequence of the conquest of land about 450 million years ago and may be a key innovation in the evolution of terrestrial life. The approximate 10 million extant species exhibit a stunning diversity of materials and structures, many of which are formed by self-assembly, and are solely based on a limited number of molecules. A short historical survey shows that bionics (today often called biomimetics) dates back more than 100 years. Statistical data illustrate that the interest in biomimetic surfaces is much younger still. Superhydrophobicity caught the attention of scientists only after the extreme superhydrophobicity of lotus leaves was published in 1997. Regrettably, parabionic products play an increasing role in marketing.This article is part of the themed issue 'Bioinspired hierarchically structured surfaces for green science'. © 2016 The Author(s).

  18. Superhydrophobic hierarchically structured surfaces in biology: evolution, structural principles and biomimetic applications

    Science.gov (United States)

    Mail, M.; Neinhuis, C.

    2016-01-01

    A comprehensive survey of the construction principles and occurrences of superhydrophobic surfaces in plants, animals and other organisms is provided and is based on our own scanning electron microscopic examinations of almost 20 000 different species and the existing literature. Properties such as self-cleaning (lotus effect), fluid drag reduction (Salvinia effect) and the introduction of new functions (air layers as sensory systems) are described and biomimetic applications are discussed: self-cleaning is established, drag reduction becomes increasingly important, and novel air-retaining grid technology is introduced. Surprisingly, no evidence for lasting superhydrophobicity in non-biological surfaces exists (except technical materials). Phylogenetic trees indicate that superhydrophobicity evolved as a consequence of the conquest of land about 450 million years ago and may be a key innovation in the evolution of terrestrial life. The approximate 10 million extant species exhibit a stunning diversity of materials and structures, many of which are formed by self-assembly, and are solely based on a limited number of molecules. A short historical survey shows that bionics (today often called biomimetics) dates back more than 100 years. Statistical data illustrate that the interest in biomimetic surfaces is much younger still. Superhydrophobicity caught the attention of scientists only after the extreme superhydrophobicity of lotus leaves was published in 1997. Regrettably, parabionic products play an increasing role in marketing. This article is part of the themed issue ‘Bioinspired hierarchically structured surfaces for green science’. PMID:27354736

  19. Fermat's principle and the formal equivalence of local light-ray rotation and refraction at the interface between homogeneous media with a complex refractive index ratio.

    Science.gov (United States)

    Sundar, Bhuvanesh; Hamilton, Alasdair C; Courtial, Johannes

    2009-02-01

    We derive a formal description of local light-ray rotation in terms of complex refractive indices. We show that Fermat's principle holds, and we derive an extended Snell's law. The change in the angle of a light ray with respect to the normal of a refractive index interface is described by the modulus of the refractive index ratio; the rotation around the interface normal is described by the argument of the refractive index ratio.

  20. First principles study of NH3 molecular adsorption on LiH (100) surfaces

    International Nuclear Information System (INIS)

    Lu Xiaoxia; Chen Yuhong; Dong Xiao

    2012-01-01

    The adsorption of NH 3 on LiH (100) crystal surfaces was studied by first principles method. The preferred adsorption sites, adsorption energy, dissociation energy and electronic structure of the LiH (100)/NH 3 systems were calculated separately. It is found that chemical adsorption happened mainly when NH 3 molecules are on the LiH (100) crystal surfaces. When NH 3 is adsorbed on the Li top site, NH 2 is formed on the LiH (100) crystal surfaces after loss of H atom, the calculated adsorption energy, 0.511 eV, belongs to strong chemical adsorption, then the interaction is strongest. The interaction between NH 2 and the neighboring Li, H are ionic. The covalent bonds are formed between N and H atoms in NH 2 . One H 2 molecule is formed by another H atom in NH 3 and H atom from LiH (100) crystal sur- faces. The covalent bonds are formed between H and H atoms in H 2 . (authors)

  1. New Departure from Nucleate Boiling model relying on first principle energy balance at the boiling surface

    Science.gov (United States)

    Demarly, Etienne; Baglietto, Emilio

    2017-11-01

    Predictions of Departure from Nucleate Boiling have been a longstanding challenge when designing heat exchangers such as boilers or nuclear reactors. Many mechanistic models have been postulated over more than 50 years in order to explain this phenomenon but none is able to predict accurately the conditions which trigger the sudden change of heat transfer mode. This work aims at demonstrating the pertinence of a new approach for detecting DNB by leveraging recent experimental insights. The new model proposed departs from all the previous models by making the DNB inception come from an energy balance instability at the heating surface rather than a hydrodynamic instability of the bubbly layer above the surface (Zuber, 1959). The main idea is to modulate the amount of heat flux being exchanged via the nucleate boiling mechanism by the wetted area fraction on the surface, thus allowing a completely automatic trigger of DNB that doesn't require any parameter prescription. This approach is implemented as a surrogate model in MATLAB in order to validate the principles of the model in a simple and controlled geometry. Good agreement is found with the experimental data leveraged from the MIT Flow Boiling at various flow regimes. Consortium for Advanced Simulation of Light Water Reactors (CASL).

  2. First-principles calculation of adsorption of shale gas on CaCO3 (100) surfaces.

    Science.gov (United States)

    Luo, Qiang; Pan, Yikun; Guo, Ping; Wang, Zhouhua; Wei, Na; Sun, Pengfei; Liu, Yuxiao

    2017-06-16

    To demonstrate the adsorption strength of shale gas to calcium carbonate in shale matrix, the adsorption of shale gas on CaCO3 (100) surfaces was studied using the first-principles method, which is based on the density functional theory (DFT). The structures and electronic properties of CH4, C2H6, CO2 and N2 molecules were calculated by the generalized gradient approximation (GGA), for a coverage of 1 monolayer (ML). Under the same conditions, the density of states (DOS) of CaCO3 (100) surfaces before and after the adsorption of shale gas molecules at high-symmetry adsorption sites were compared. The results showed that the adsorption energies of CH4, C2H6, CO2 and N2 on CaCO3 (100) surfaces were between 0.2683 eV and -0.7388 eV. When a CH4 molecule was adsorbed at a hollow site and its 2 hydrogen atoms were parallel to the long diagonal (H3) on the CaCO3 (100) surface, it had the most stable adsorption, and the adsorption energy was only -0.4160 eV. The change of adsorption energy of CH4 was no more than 0.0535 eV. Compared with the DOS distribution of CH4 before adsorption, it shifted to the left overall after adsorption. At the same time, the partial density of states (PDOS) curves of CaCO3 (100) surfaces before and after adsorption basically overlapped. This work showed that the adsorption effect of shale gas on calcium carbonate is very weak, and the adsorption is physisorption at the molecular level.

  3. Mechanism of equivalent electric dipole oscillation for high-order harmonic generation from grating-structured solid-surface by femtosecond laser pulse

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yang; Song, Hai-Ying; Liu, H.Y.; Liu, Shi-Bing, E-mail: sbliu@bjut.edu.cn

    2017-07-12

    Highlights: • Proposed a valid mechanism of high harmonic generation by laser grating target interaction: oscillation of equivalent electric dipole (OEED). • Found that there also exist harmonic emission at large emission angle but not just near-surface direction as the former researches had pointed out. • Show the process of the formation and motion of electron bunches at the grating-target surface irradiating with femtosecond laser pulse. - Abstract: We theoretically study high-order harmonic generation (HHG) from relativistically driven overdense plasma targets with rectangularly grating-structured surfaces by femtosecond laser pulses. Our particle-in-cell (PIC) simulations show that, under the conditions of low laser intensity and plasma density, the harmonics emit principally along small angles deviating from the target surface. Further investigation of the surface electron dynamics reveals that the electron bunches are formed by the interaction between the laser field and the target surface, giving rise to the oscillation of equivalent electric-dipole (OEED), which enhances specific harmonic orders. Our work helps understand the mechanism of harmonic emissions from grating targets and the distinction from the planar harmonic scheme.

  4. 3-D Surface Visualization of pH Titration "Topos": Equivalence Point Cliffs, Dilution Ramps, and Buffer Plateaus

    Science.gov (United States)

    Smith, Garon C.; Hossain, Md Mainul; MacCarthy, Patrick

    2014-01-01

    3-D topographic surfaces ("topos") can be generated to visualize how pH behaves during titration and dilution procedures. The surfaces are constructed by plotting computed pH values above a composition grid with volume of base added in one direction and overall system dilution on the other. What emerge are surface features that…

  5. Mechanism of equivalent electric dipole oscillation for high-order harmonic generation from grating-structured solid-surface by femtosecond laser pulse

    Science.gov (United States)

    Wang, Yang; Song, Hai-Ying; Liu, H. Y.; Liu, Shi-Bing

    2017-07-01

    We theoretically study high-order harmonic generation (HHG) from relativistically driven overdense plasma targets with rectangularly grating-structured surfaces by femtosecond laser pulses. Our particle-in-cell (PIC) simulations show that, under the conditions of low laser intensity and plasma density, the harmonics emit principally along small angles deviating from the target surface. Further investigation of the surface electron dynamics reveals that the electron bunches are formed by the interaction between the laser field and the target surface, giving rise to the oscillation of equivalent electric-dipole (OEED), which enhances specific harmonic orders. Our work helps understand the mechanism of harmonic emissions from grating targets and the distinction from the planar harmonic scheme.

  6. Visualization of Buffer Capacity with 3-D "Topo" Surfaces: Buffer Ridges, Equivalence Point Canyons and Dilution Ramps

    Science.gov (United States)

    Smith, Garon C.; Hossain, Md Mainul

    2016-01-01

    BufCap TOPOS is free software that generates 3-D topographical surfaces ("topos") for acid-base equilibrium studies. It portrays pH and buffer capacity behavior during titration and dilution procedures. Topo surfaces are created by plotting computed pH and buffer capacity values above a composition grid with volume of NaOH as the x axis…

  7. Cell surface receptors for signal transduction and ligand transport: a design principles study.

    Directory of Open Access Journals (Sweden)

    Harish Shankaran

    2007-06-01

    Full Text Available Receptors constitute the interface of cells to their external environment. These molecules bind specific ligands involved in multiple processes, such as signal transduction and nutrient transport. Although a variety of cell surface receptors undergo endocytosis, the systems-level design principles that govern the evolution of receptor trafficking dynamics are far from fully understood. We have constructed a generalized mathematical model of receptor-ligand binding and internalization to understand how receptor internalization dynamics encodes receptor function and regulation. A given signaling or transport receptor system represents a particular implementation of this module with a specific set of kinetic parameters. Parametric analysis of the response of receptor systems to ligand inputs reveals that receptor systems can be characterized as being: i avidity-controlled where the response control depends primarily on the extracellular ligand capture efficiency, ii consumption-controlled where the ability to internalize surface-bound ligand is the primary control parameter, and iii dual-sensitivity where both the avidity and consumption parameters are important. We show that the transferrin and low-density lipoprotein receptors are avidity-controlled, the vitellogenin receptor is consumption-controlled, and the epidermal growth factor receptor is a dual-sensitivity receptor. Significantly, we show that ligand-induced endocytosis is a mechanism to enhance the accuracy of signaling receptors rather than merely serving to attenuate signaling. Our analysis reveals that the location of a receptor system in the avidity-consumption parameter space can be used to understand both its function and its regulation.

  8. Multiscale Characterization of Bacterial Swarming Illuminates Principles Governing Directed Surface Motility

    Science.gov (United States)

    Strickland, Ben; Hoeger, Kentaro; Ursell, Tristan

    In many systems, individual characteristics interact, leading to the spontaneous emergence of order and complexity. In biological settings like microbes, such collective behaviors can imbue a variety of benefits to constituent individuals, including increased spatial range, improved access to nutrients, and enhanced resistance to antibiotic threats. To untangle the biophysical underpinnings of collective motility, we use passive tracers and a curated genetic library of Bacillus subtilis, including motile, non-motile, biofilm-deficient, and non-chemotactic mutants. We characterize and connect individual behavior on the microscopic scale to macroscopic colony morphology and motility of dendritic swarming. We analyze the persistence and dynamics of coordinated movement on length scales up to 4 orders of magnitude larger than that of individual cells, revealing rapid and directed responses of microbial groups to external stimuli, such as avoidance dynamics across chemical gradients. Our observations uncover the biophysical interplay between individual motility, surface wetness, phenotypic diversity, and external physical forces that robustly precipitate coordinated group behavior in microbes, and suggest general principles that govern the transition from individual to group behavior.

  9. An augmented space recursive method for the first principles study of concentration profiles at CuNi alloy surfaces

    International Nuclear Information System (INIS)

    Dasgupta, I.; Mookerjee, A.

    1995-07-01

    We present here a first principle method for the calculation of effective cluster interactions for semi-infinite solid alloys required for the study of surface segregation and surface ordering on disordered surfaces. Our method is based on the augmented space recursion coupled with the orbital peeling method of Burke in the framework of the TB-LMTO. Our study of surface segregation in CuNi alloys demonstrates strong copper segregation and a monotonic concentration profile throughout the concentration range. (author). 35 refs, 4 figs, 2 tabs

  10. Gyrokinetic equivalence

    International Nuclear Information System (INIS)

    Parra, Felix I; Catto, Peter J

    2009-01-01

    We compare two different derivations of the gyrokinetic equation: the Hamiltonian approach in Dubin D H E et al (1983 Phys. Fluids 26 3524) and the recursive methodology in Parra F I and Catto P J (2008 Plasma Phys. Control. Fusion 50 065014). We prove that both approaches yield the same result at least to second order in a Larmor radius over macroscopic length expansion. There are subtle differences in the definitions of some of the functions that need to be taken into account to prove the equivalence.

  11. Equivalence of chain conformations in the surface region of a polymer melt and a single Gaussian chain nder critical conditions

    NARCIS (Netherlands)

    Skvortsov, A.M.; Leermakers, F.A.M.; Fleer, G.J.

    2013-01-01

    In the melt polymer conformations are nearly ideal according to Flory's ideality hypothesis. Silberberg generalized this statement for chains in the interfacial region. We check the Silberberg argument by analyzing the conformations of a probe chain end-grafted at a solid surface in a sea of

  12. On the calculation of the free surface temperature of gas-tungsten-arc weld pools from first principles

    International Nuclear Information System (INIS)

    Choo, R.T.C.; Szekely, J.; David, S.A.

    1992-01-01

    By combining a mathematical model of the welding arc and of the weld pool, calculations are presented here to describe the free surface temperature of weld pools for spot welding operations. The novel aspects of the treatment include the calculation of the heat and current fluxes falling on the free weld pool surface from first principles, a realistic allowance for heat losses due to vaporization, and a realistic allowance for the temperature dependence of the surface tension. The most important finding reported in this article is that the free surface temperature of weld pools appears to be limited by Marangoni convection, rather than heat losses due to vaporization. Furthermore, it was found that once thermocapillary flow can produce high enough surface velocities (>25 cm/s), the precise nature of the relationship between temperature and surface tension will become less important

  13. First-principles study on half-metallic zinc-blende CrS and its (001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Bin, E-mail: hnsqxb@163.com [Department of Mathematics and Information Sciences, North China university of Water Resources and Electric Power, Zhengzhou 450011 (China); Chen, Leiming [Zhengzhou Institute of Aeronautical Industry Management, Zhengzhou, 450015 (China)

    2016-11-01

    Half-metallic magnets with complete (100%) spin polarization have attracted growing interest due to the potential in spintronic applications. In this paper, we use the first-principles calculations to explain the seeming contradiction between the recent experimental ferromagnetism (Demper et al., 2012 [22]) and the previous theoretical antiferromagnetic ground state for half-metallic zinc-blende CrS, and the experimental ferromagnetism of zinc-blende CrS arises from the substrate effect. We also show that both Cr- and S-terminated (001) surfaces of CrS preserve the bulk half-metallicity. The calculated surface energy indicates that the S-terminated (001) surface is more stable than the Cr-terminated (001) surface within the whole effective Cr chemical potentials, and thus the S-terminated (001) surface is more likely than the Cr-terminated (001) surface when the CrS thin films are grown on ZnSe substrate.

  14. Estimation of thyroid equivalent doses during evacuation based on body surface contamination levels in the nuclear accident of FDNPS in 2011

    Science.gov (United States)

    Ohba, Takashi; Hasegawa, Arifumi; Kohayakawa, Yoshitaka; Kondo, Hisayoshi; Suzuki, Gen

    2017-09-01

    To reduce uncertainty in thyroid dose estimation, residents' radiation protection behavior should be reflected in the estimation. Screening data of body surface contamination provide information on exposure levels during evacuation. Our purpose is to estimate thyroid equivalent doses based on body surface contamination levels using a new methodology. We obtained a record of 7,539 residents/evacuees. Geiger-Mueller survey meter measurement value in cpm was translated into Bq/cm2 according to the nuclides densities obtained by measuring clothing from two persons by germanium γ-spectrometer. The measurement value of body surface contamination on head was adjusted by a natural removal rate of 15 hours and radionuclides' physical half-life. Thyroid equivalent dose of 1-year-old children by inhalation was estimated by two-dimensional Monte Carlo simulation. The proportions of evacuees/residents with measurement value in cpm of Namie and Minamisoma groups were higher than those of other groups during both periods (p<0.01, Kruskal-Wallis). During 12-14 March period, 50 and 95 percentiles of thyroid equivalent doses by inhalation were estimated as 2.7 and 86.0 mSv, respectively, for Namie group, and 4.2 and 17.2 mSv, respectively, for Minamisoma group, 0.1 and 1.0 mSv, respectively, for Tomioka/Okuma/Futaba/Naraha group, and 0.2 and 2.1 mSv, respectively, for the other group. During 15- 17 March period, 50 and 95 percentiles of thyroid equivalent doses by inhalation were 0.8 and 15.7 mSv, respectively, for Namie group, and 1.6 and 8.4 mSv, respectively, for Minamisoma group, 0.2 and 13.2 mSv, respectively, for Tomioka/Okuma/Futaba/Naraha group, and 1.2 and 12.7 mSv, respectively, for the other group. It was indicated that inhalation dose was generally higher in Namie and Minamisoma groups during 12-14 March than those during 15-17 March might reflect different self-protective behavior to radioactive plumes from other groups.

  15. Monte Carlo simulations of the secondary neutron ambient and effective dose equivalent rates from surface to suborbital altitudes and low Earth orbit.

    Science.gov (United States)

    El-Jaby, Samy; Richardson, Richard B

    2015-07-01

    Occupational exposures from ionizing radiation are currently regulated for airline travel (Earth orbit (∼300-400 km). Aircrew typically receive between 1 and 6 mSv of occupational dose annually, while aboard the International Space Station, the area radiation dose equivalent measured over just 168 days was 106 mSv at solar minimum conditions. It is anticipated that space tourism vehicles will reach suborbital altitudes of approximately 100 km and, therefore, the annual occupational dose to flight crew during repeated transits is expected to fall somewhere between those observed for aircrew and astronauts. Unfortunately, measurements of the radiation environment at the high altitudes reached by suborbital vehicles are sparse, and modelling efforts have been similarly limited. In this paper, preliminary MCNPX radiation transport code simulations are developed of the secondary neutron flux profile in air from surface altitudes up to low Earth orbit at solar minimum conditions and excluding the effects of spacecraft shielding. These secondary neutrons are produced by galactic cosmic radiation interacting with Earth's atmosphere and are among the sources of radiation that can pose a health risk. Associated estimates of the operational neutron ambient dose equivalent, used for radiation protection purposes, and the neutron effective dose equivalent that is typically used for estimates of stochastic health risks, are provided in air. Simulations show that the neutron radiation dose rates received at suborbital altitudes are comparable to those experienced by aircrew flying at 7 to 14 km. We also show that the total neutron dose rate tails off beyond the Pfotzer maximum on ascension from surface up to low Earth orbit. Crown Copyright © 2015. Published by Elsevier Ltd. All rights reserved.

  16. Determination of dose equivalent with tissue-equivalent proportional counters

    International Nuclear Information System (INIS)

    Dietze, G.; Schuhmacher, H.; Menzel, H.G.

    1989-01-01

    Low pressure tissue-equivalent proportional counters (TEPC) are instruments based on the cavity chamber principle and provide spectral information on the energy loss of single charged particles crossing the cavity. Hence such detectors measure absorbed dose or kerma and are able to provide estimates on radiation quality. During recent years TEPC based instruments have been developed for radiation protection applications in photon and neutron fields. This was mainly based on the expectation that the energy dependence of their dose equivalent response is smaller than that of other instruments in use. Recently, such instruments have been investigated by intercomparison measurements in various neutron and photon fields. Although their principles of measurements are more closely related to the definition of dose equivalent quantities than those of other existing dosemeters, there are distinct differences and limitations with respect to the irradiation geometry and the determination of the quality factor. The application of such instruments for measuring ambient dose equivalent is discussed. (author)

  17. Rotating model for the equivalence principle paradox

    International Nuclear Information System (INIS)

    Wilkins, D.C.

    1975-01-01

    An idealized system is described in which two inertial frames rotate relative to one another. When a (scalar) dipole is locally at rest in one frame, a paradox arises as to whether or not it will radiate. Fluxes of energy and angular momentum and the time development of the system are discussed. Resolution of the paradox involves several unusual features, including (i) radiation by an unmoving charge, an effect discussed by Chitre, Price, and Sandberg, (ii) different power seen by relatively accelerated inertial observers, and (iii) radiation reaction due to gravitational backscattering of radiation, in agreement with the work of C. and B. DeWitt. These results are obtained, for the most part, without the complications of curved space--time

  18. The strong equivalence principle and its violation

    International Nuclear Information System (INIS)

    Canuto, V.M.; Goldman, I.

    1983-01-01

    In this paper, the authors discuss theoretical and observational aspects of an SEP violation. They present a two-times theory as a possible framework to handle an SEP violation and summarize the tests performed to check the compatibility of such violation with a host of data ranging from nucleosynthesis to geophysics. They also discuss the dynamical equations needed to analyze radar ranging data to reveal an SEP violation and in particular the method employed by Shapiro and Reasenberg. (Auth.)

  19. Runaway dilaton and equivalence principle violations

    CERN Document Server

    Damour, Thibault Marie Alban Guillaume; Veneziano, Gabriele; Damour, Thibault; Piazza, Federico; Veneziano, Gabriele

    2002-01-01

    In a recently proposed scenario, where the dilaton decouples while cosmologically attracted towards infinite bare string coupling, its residual interactions can be related to the amplitude of density fluctuations generated during inflation, and are large enough to be detectable through a modest improvement on present tests of free-fall universality. Provided it has significant couplings to either dark matter or dark energy, a runaway dilaton can also induce time-variations of the natural "constants" within the reach of near-future experiments.

  20. Floyd's principle, correctness theories and program equivalence

    NARCIS (Netherlands)

    Bergstra, J.A.; Tiuryn, J.; Tucker, J.V.

    1982-01-01

    A programming system is a language made from a fixed class of data abstractions and a selection of familiar deterministic control and assignment constructs. It is shown that the sets of all ‘before-after’ first-order assertions which are true of programs in any such language can uniquely determine

  1. Equivalence of chain conformations in the surface region of a polymer melt and a single Gaussian chain under critical conditions.

    Science.gov (United States)

    Skvortsov, A M; Leermakers, F A M; Fleer, G J

    2013-08-07

    In the melt polymer conformations are nearly ideal according to Flory's ideality hypothesis. Silberberg generalized this statement for chains in the interfacial region. We check the Silberberg argument by analyzing the conformations of a probe chain end-grafted at a solid surface in a sea of floating free chains of concentration φ by the self-consistent field (SCF) method. Apart from the grafting, probe chain and floating chains are identical. Most of the results were obtained for a standard SCF model with freely jointed chains on a six-choice lattice, where immediate step reversals are allowed. A few data were generated for a five-choice lattice, where such step reversals are forbidden. These coarse-grained models describe the equilibrium properties of flexible atactic polymer chains at the scale of the segment length. The concentration was varied over the whole range from φ = 0 (single grafted chain) to φ = 1 (probe chain in the melt). The number of contacts with the surface, average height of the free end and its dispersion, average loop and train length, tail size distribution, end-point and overall segment distributions were calculated for a grafted probe chain as a function of φ, for several chain lengths and substrate∕polymer interactions, which were varied from strong repulsion to strong adsorption. The computations show that the conformations of the probe chain in the melt do not depend on substrate∕polymer interactions and are very similar to the conformations of a single end-grafted chain under critical conditions, and can thus be described analytically. When the substrate∕polymer interaction is fixed at the value corresponding to critical conditions, all equilibrium properties of a probe chain are independent of φ, over the whole range from a dilute solution to the melt. We believe that the conformations of all flexible chains in the surface region of the melt are close to those of an appropriate single chain in critical conditions, provided

  2. Effects of Surface BRDF on the OMI Cloud and NO2 Retrievals: A New Approach Based on Geometry-Dependent Lambertian Equivalent Reflectivity (GLER) Derived from MODIS

    Science.gov (United States)

    Vasilkov, Alexander; Qin, Wenhan; Krotkov, Nickolay; Lamsal, Lok; Spurr, Robert; Haffner, David; Joiner, Joanna; Yang, Eun-Su; Marchenko, Sergey

    2017-01-01

    The Ozone Monitoring Instrument (OMI) cloud and NO2 algorithms use a monthly gridded surface reflectivity climatology that does not depend upon the observation geometry. In reality, reflection of incoming direct and diffuse solar light from land or ocean surfaces is sensitive to the sun sensor geometry. This dependence is described by the bidirectional reflectance distribution function (BRDF). To account for the BRDF, we propose to use a new concept of geometry-dependent Lambertian equivalent reflectivity (GLER). Implementation within the existing OMI cloud and NO2 retrieval infrastructure requires changes only to the input surface reflectivity database. GLER is calculated using a vector radiative transfer model with high spatial resolution BRDF information from MODIS over land and the Cox Munk slope distribution over ocean with a contribution from water-leaving radiance. We compare GLER and climatological LER at 466 nm, which is used in the OMI O2-O2cloud algorithm to derive effective cloud fractions. A detailed comparison of the cloud fractions and pressures derived with climatological and GLERs is carried out. GLER and corresponding retrieved cloud products are then used as input to the OMI NO2 algorithm. We find that replacing the climatological OMI-based LERs with GLERs can increase NO2 vertical columns by up to 50 % in highly polluted areas; the differences include both BRDF effects and biases between the MODIS and OMI-based surface reflectance data sets. Only minor changes to NO2 columns (within 5 %) are found over unpolluted and overcast areas.

  3. First-principles study of the interactions of hydrogen with low-index surfaces of PdCu ordered alloy

    Directory of Open Access Journals (Sweden)

    Min Tang

    2017-12-01

    Full Text Available PdCu catalysts play a key role in several hydrogen-involved processes. Among these reactions, the interaction of hydrogen with PdCu essentially determines the catalytic performance. However, the response of PdCu to surrounding hydrogen has been poorly investigated, especially for specific facets of PdCu at different environment. In this work, taking temperature and hydrogen pressure into account, we studied the hydrogen-surface interactions for four low-index surfaces of PdCu through first-principles calculations. It was found that H-PdCu adsorption strong relies on the facets, hydrogen coverage, and reaction environment (temperature and H-pressure. Our work highlights the importance of the environment on the nature of catalyst surfaces and reactions and offers a plausible way to investigate the interactions between gas and the surfaces of nanocatalysts in real reactions.

  4. First-principles study of the interactions of hydrogen with low-index surfaces of PdCu ordered alloy

    Institute of Scientific and Technical Information of China (English)

    Min Tang; Hengbo Li; Wentao Yuan; Shihui Zou; Chenghua Sun; Yong Wang

    2017-01-01

    PdCu catalysts play a key role in several hydrogen-involved processes. Among these reactions, the interaction of hydrogen with PdCu essentially determines the catalytic performance. However, the response of PdCu to surrounding hydrogen has been poorly investigated, especially for specific facets of PdCu at different environment.In this work, taking temperature and hydrogen pressure into account, we studied the hydrogen-surface interactions for four low-index surfaces of PdCu through first-principles calculations. It was found that H-PdCu adsorption strong relies on the facets, hydrogen coverage, and reaction environment (temperature and H-pressure).Our work highlights the importance of the environment on the nature of catalyst surfaces and reactions and offers a plausible way to investigate the interactions between gas and the surfaces of nanocatalysts in real reactions.

  5. Using Neural Networks to Improve the Performance of Radiative Transfer Modeling Used for Geometry Dependent Surface Lambertian-Equivalent Reflectivity Calculations

    Science.gov (United States)

    Fasnacht, Zachary; Qin, Wenhan; Haffner, David P.; Loyola, Diego; Joiner, Joanna; Krotkov, Nickolay; Vasilkov, Alexander; Spurr, Robert

    2017-01-01

    Surface Lambertian-equivalent reflectivity (LER) is important for trace gas retrievals in the direct calculation of cloud fractions and indirect calculation of the air mass factor. Current trace gas retrievals use climatological surface LER's. Surface properties that impact the bidirectional reflectance distribution function (BRDF) as well as varying satellite viewing geometry can be important for retrieval of trace gases. Geometry Dependent LER (GLER) captures these effects with its calculation of sun normalized radiances (I/F) and can be used in current LER algorithms (Vasilkov et al. 2016). Pixel by pixel radiative transfer calculations are computationally expensive for large datasets. Modern satellite missions such as the Tropospheric Monitoring Instrument (TROPOMI) produce very large datasets as they take measurements at much higher spatial and spectral resolutions. Look up table (LUT) interpolation improves the speed of radiative transfer calculations but complexity increases for non-linear functions. Neural networks perform fast calculations and can accurately predict both non-linear and linear functions with little effort.

  6. Surface reactivity of mercury on the oxygen-terminated hematite(0001) surface: a first-principle study

    Science.gov (United States)

    Jung, J. E.; Wilcox, J.

    2016-12-01

    Hematite (α-Fe2O3) is a common mineral found in Earth's near-surface environment. Due to its nontoxicity, corrosion-resistance, and high thermal stability, α-Fe2O3 has attracted attentions as materials for various applications such as photocatalysts, gas sensors, as well as for the removal of heavy metals. In this study, α-Fe2O3 is chosen for potential mercury (Hg) sorbent in order to remove Hg from coal-fired power plants. Specifically, theoretical approaches using density functional theory (DFT) is used to understand surface reactivity of Hg on oxygen (O) terminated α-Fe2O3(0001) surface. The most probable adsorption sites of Hg, chlorine (Cl), and mercury chloride (HgCl) on the α-Fe2O3 surface are found based on adsorption energy calculations, and the oxidation states of the adsorbates are determined by Bader charge analysis. Additionally, projected density of states (PDOS) analysis characterizes the surface-adsorbate bonding mechanism. The results of adsorption energy calculation proposes that Hg physisorbs to the α-Fe2O3(0001) surface with adsorption energy of -0.278 eV, and the subsequent Bader charge analysis confirms that Hg is slightly oxidized. In addition, Cl introduced to the Hg-adsorbed surface strengthens Hg stability on the α-Fe2O3(0001) surface as evidenced by a shortened Hg-surface equilibrium distance. The PDOS analysis also suggests that Cl enhances the chemical bonding between the surface and the adsorbate, thereby increasing adsorption strength. In summary, α-Fe2O3 has ability to adsorb and oxidize Hg, and this reactivity is enhanced in the presence of Cl.

  7. First-principles-based study of transport properties of Fe thin films on Cu surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Kishi, Tomoya [Department of Applied Physics, Osaka University, Suita, Osaka 565-0871 (Japan); Kasai, Hideaki [Department of Applied Physics, Osaka University, Suita, Osaka 565-0871 (Japan); Nakanishi, Hiroshi [Department of Applied Physics, Osaka University, Suita, Osaka 565-0871 (Japan); Dino, Wilson Agerico [Department of Applied Physics, Osaka University, Suita, Osaka 565-0871 (Japan); Komori, Fumio [Institute for Solid State Physics, University of Tokyo, Kashiwa, Chiba 277-8587 (Japan)

    2004-12-08

    We investigate the transport properties of Fe thin films on Cu(111) based on first principles calculation. We calculate the electron current through these Fe thin films, which can be observed by using a double-tipped scanning tunnelling microscope. We find that the conductance is majority spin polarized. On the basis of the band structures for this system, we discuss the origin of these interesting transport properties.

  8. First-principles-based study of transport properties of Fe thin films on Cu surfaces

    International Nuclear Information System (INIS)

    Kishi, Tomoya; Kasai, Hideaki; Nakanishi, Hiroshi; Dino, Wilson Agerico; Komori, Fumio

    2004-01-01

    We investigate the transport properties of Fe thin films on Cu(111) based on first principles calculation. We calculate the electron current through these Fe thin films, which can be observed by using a double-tipped scanning tunnelling microscope. We find that the conductance is majority spin polarized. On the basis of the band structures for this system, we discuss the origin of these interesting transport properties

  9. First-principles surface interaction studies of aluminum-copper and aluminum-copper-magnesium secondary phases in aluminum alloys

    Science.gov (United States)

    da Silva, Thiago H.; Nelson, Eric B.; Williamson, Izaak; Efaw, Corey M.; Sapper, Erik; Hurley, Michael F.; Li, Lan

    2018-05-01

    First-principles density functional theory-based calculations were performed to study θ-phase Al2Cu, S-phase Al2CuMg surface stability, as well as their interactions with water molecules and chloride (Cl-) ions. These secondary phases are commonly found in aluminum-based alloys and are initiation points for localized corrosion. Density functional theory (DFT)-based simulations provide insight into the origins of localized (pitting) corrosion processes of aluminum-based alloys. For both phases studied, Cl- ions cause atomic distortions on the surface layers. The nature of the distortions could be a factor to weaken the interlayer bonds in the Al2Cu and Al2CuMg secondary phases, facilitating the corrosion process. Electronic structure calculations revealed not only electron charge transfer from Cl- ions to alloy surface but also electron sharing, suggesting ionic and covalent bonding features, respectively. The S-phase Al2CuMg structure has a more active surface than the θ-phase Al2Cu. We also found a higher tendency of formation of new species, such as Al3+, Al(OH)2+, HCl, AlCl2+, Al(OH)Cl+, and Cl2 on the S-phase Al2CuMg surface. Surface chemical reactions and resultant species present contribute to establishment of local surface chemistry that influences the corrosion behavior of aluminum alloys.

  10. First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.

    Science.gov (United States)

    Demichelis, Raffaella; Bruno, Marco; Massaro, Francesco R; Prencipe, Mauro; De La Pierre, Marco; Nestola, Fabrizio

    2015-07-15

    The seven main crystal surfaces of forsterite (Mg2 SiO4 ) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O-O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface. © 2015 Wiley Periodicals, Inc.

  11. First-Principles Study on the Adsorption Properties of Transition-Metal Atoms on CaO(001) Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Byung Deok [University of Seoul, Seoul (Korea, Republic of); Jang, Young-Rok [Incheon National University, Incheon (Korea, Republic of)

    2017-03-15

    By using first-principles electronic-structure calculations based on the density functional theory, we systematically investigated the adsorption properties of transition-metal (TM) adatoms on CaO(001) surfaces. Optimized adsorption structures and energetics of TM adatoms on CaO(001) are reported for various adsorption structures. The results are different from those of TM adatoms on MgO(001). Concomitantly, this suggests different dynamical properties of TM adatoms on CaO(001) surfaces as compared with TM adatoms on MgO(001) surfaces. Also performed was an analysis of the electronic structures of the TM adatoms on CaO(001) by using the energy positions of the adsorbate states with respect to the valence band maximum of CaO. The results are discussed in connection with the charge states of the TM adatoms on doped CaO(001).

  12. On a free-surface problem with moving contact line: From variational principles to stable numerical approximations

    Science.gov (United States)

    Fumagalli, Ivan; Parolini, Nicola; Verani, Marco

    2018-02-01

    We analyze a free-surface problem described by time-dependent Navier-Stokes equations. Surface tension, capillary effects and wall friction are taken into account in the evolution of the system, influencing the motion of the contact line - where the free surface hits the wall - and of the dynamics of the contact angle. The differential equations governing the phenomenon are first derived from the variational principle of minimum reduced dissipation, and then discretized by means of the ALE approach. The numerical properties of the resulting scheme are investigated, drawing a parallel with the physical properties holding at the continuous level. Some instability issues are addressed in detail, in the case of an explicit treatment of the geometry, and novel additional terms are introduced in the discrete formulation in order to damp the instabilities. Numerical tests assess the suitability of the approach, the influence of the parameters, and the effectiveness of the new stabilizing terms.

  13. First-principles study of the surface properties of U-Mo system

    Energy Technology Data Exchange (ETDEWEB)

    Mei, Zhi-Gang; Liang, Linyun; Yacout, Abdellatif M.

    2018-02-01

    U-Mo alloys are promising fuels for future high-performance research reactors with low enriched uranium. Surface properties, such as surface energy, are important inputs for mesoscale simulations (e.g., phase field method) of fission gas bubble behaviors in irradiated nuclear fuels. The lack of surface energies of U-Mo alloys prevents an accurate modeling of the morphology of gas bubbles and gas bubble-induced fuel swelling. To this end, we study the surface properties of U-Mo system, including bcc Mo, alpha-U, gamma-U, and gamma U-Mo alloys. All surfaces up to a maximum Miller index of three and two are calculated for cubic Mo and gamma-U and non-cubic alpha-U, respectively. The equilibrium crystal shapes of bcc Mo, alpha-U and gamma-U are constructed using the calculated surface energies. The dominant surface orientations and the area fraction of each facet are determined from the constructed equilibrium crystal shape. The disordered gamma U-Mo alloys are simulated using the Special Quasirandom Structure method. The (1 1 0) and (1 0 0) surface energies of gamma U-7Mo and U-10Mo alloys are predicted to lie between those of gamma-U and bcc Mo, following a linear combination of the two constituents' surface energies. To better compare with future measurements of surface energies, the area fraction weighted surface energies of alpha-U, gamma-U and gamma U-7Mo and U-10Mo alloys are also predicted. (C) 2017 Published by Elsevier B.V.

  14. Study of Cs adsorption on (100) surface of [001]-oriented GaN nanowires: A first principle research

    Energy Technology Data Exchange (ETDEWEB)

    Xia, Sihao [Department of Optoelectronic Technology, School of Electronic and Optical Engineering, Nanjing University of Science and Technology Nanjing, 210094 (China); Liu, Lei, E-mail: liu1133_cn@sina.com.cn [Department of Optoelectronic Technology, School of Electronic and Optical Engineering, Nanjing University of Science and Technology Nanjing, 210094 (China); Kong, Yike [Department of Optoelectronic Technology, School of Electronic and Optical Engineering, Nanjing University of Science and Technology Nanjing, 210094 (China); Wang, Honggang; Wang, Meishan [School of Information and Electrical Engineering, Ludong University, Yantai 264025 (China)

    2016-11-30

    Highlights: • B{sub N} is the most stable adsorption site. • Work function is reduced after Cs adsorption. • Surface atomic structures are reconstructed. • Surface states near fermi level is contributed to the hybridization of Cs 5s state with Ga 4p and N 2p state. • NEA surface is demonstrated after Cs adsorption on GaN nanowire surface. - Abstract: Based on first-principle study, the adsorption mechanism of Cs on (100) crystal plane of GaN nanowire surface with coverage of 1/12 monolayer is explored. It is discovered that the most stable adsorption site is B{sub N} because of its lowest adsorption energy. The work function of GaN nanowire surface is reduced by 1.69 eV and will be further reduced with increasing Cs adsorption, which promotes the development of negative electron affinity (NEA) state of the materials. Furthermore, Cs adatom will make a great influence on the surface atomic structure, oppositely, little influence on the center atomic structure. There appears a dipole moment valued −6.93 Debye on the nanowire surface contributed to the formation the heterojunction on the surface, which is beneficial to the photoelectrons liberation. After Cs adsorption, the valence band and conduction band both move to lower energy side. The surface states mainly result from the hybridization of Cs 5s state with Ga 4p state and N 2p state. This study can help us to further experiment on the Cs adsorption processing on GaN nanowire and improve the photoemission performance of GaN nanowire devices.

  15. Study of Cs adsorption on (100) surface of [001]-oriented GaN nanowires: A first principle research

    International Nuclear Information System (INIS)

    Xia, Sihao; Liu, Lei; Kong, Yike; Wang, Honggang; Wang, Meishan

    2016-01-01

    Highlights: • B N is the most stable adsorption site. • Work function is reduced after Cs adsorption. • Surface atomic structures are reconstructed. • Surface states near fermi level is contributed to the hybridization of Cs 5s state with Ga 4p and N 2p state. • NEA surface is demonstrated after Cs adsorption on GaN nanowire surface. - Abstract: Based on first-principle study, the adsorption mechanism of Cs on (100) crystal plane of GaN nanowire surface with coverage of 1/12 monolayer is explored. It is discovered that the most stable adsorption site is B N because of its lowest adsorption energy. The work function of GaN nanowire surface is reduced by 1.69 eV and will be further reduced with increasing Cs adsorption, which promotes the development of negative electron affinity (NEA) state of the materials. Furthermore, Cs adatom will make a great influence on the surface atomic structure, oppositely, little influence on the center atomic structure. There appears a dipole moment valued −6.93 Debye on the nanowire surface contributed to the formation the heterojunction on the surface, which is beneficial to the photoelectrons liberation. After Cs adsorption, the valence band and conduction band both move to lower energy side. The surface states mainly result from the hybridization of Cs 5s state with Ga 4p state and N 2p state. This study can help us to further experiment on the Cs adsorption processing on GaN nanowire and improve the photoemission performance of GaN nanowire devices.

  16. First principles analysis of hydrogen chemisorption on Pd-Re alloyed overlayers and alloyed surfaces

    DEFF Research Database (Denmark)

    Pallassana, Venkataraman; Neurock, Matthew; Hansen, Lars Bruno

    2000-01-01

    Gradient corrected periodic density functional theory (DFT-GGA) slab calculations were used to examine the chemisorption of atomic hydrogen on various Pd-Re alloyed overlayers and uniformly alloyed surfaces. Adsorption was examined at 33% surface coverage, where atomic hydrogen preferred the thre...

  17. Electrochemical dissolution of surface alloys in acids: Thermodynamic trends from first-principles calculations

    DEFF Research Database (Denmark)

    Greeley, Jeffrey Philip; Nørskov, Jens Kehlet

    2007-01-01

    A simple procedure is introduced to use periodic Density Functional Theory calculations to estimate trends in the thermodynamics of surface alloy dissolution in acidic media. With this approach, the dissolution potentials for solute metal atoms embedded in the surface layer of various host metals...

  18. Band bending at the surface of Bi2Se3 studied from first principles

    International Nuclear Information System (INIS)

    Rakyta, P; Szunyogh, L; Ujfalussy, B

    2015-01-01

    The band bending (BB) effect on the surface of the second-generation topological insulators implies a serious challenge to design transport devices. The BB is triggered by the effective electric field generated by charged impurities close to the surface and by the inhomogeneous charge distribution of the occupied surface states (SSs). Our self-consistent calculations in the Korringa–Kohn–Rostoker framework showed that in contrast to the bulk bands, the spectrum of the SSs is not bent at the surface. In turn, it is possible to tune the energy level of the Dirac point via the deposited surface dopants. In addition, the electrostatic modifications induced by the charged impurities on the surface induce long range oscillations in the charge density. For dopants located beneath the surface, however, these oscillations become highly suppressed. Our findings are in good agreement with recent experiments, however, our results indicate that the concentration of the surface doping cannot be estimated from the energy shift of the Dirac cone within the scope of the effective continuous model for the protected SSs. (paper)

  19. Shape-dependent surface magnetism of Co-Pt and Fe-Pt nanoparticles from first principles

    Science.gov (United States)

    Liu, Zhenyu; Wang, Guofeng

    2017-12-01

    In this paper, we have performed the first-principles density functional theory calculations to predict the magnetic properties of the CoPt and FePt nanoparticles in cuboctahedral, decahedral, and icosahedral shapes. The modeled alloy nanoparticles have a diameter of 1.1 nm and consist of 31 5 d Pt atoms and 24 3 d Co (or Fe) atoms. For both CoPt and FePt, we found that the decahedral nanoparticles had appreciably lower surface magnetic moments than the cuboctahedral and icosahedral nanoparticles. Our analysis indicated that this reduction in the surface magnetism was related to a large contraction of atomic spacing and high local Co (or Fe) concentration in the surface of the decahedral nanoparticles. More interestingly, we predicted that the CoPt and FePt cuboctahedral nanoparticles exhibited dramatically different surface spin structures when noncollinear magnetism was taken into account. Our calculation results revealed that surface anisotropy energy decided the fashion of surface spin canting in the CoPt and FePt nanoparticles, confirming previous predictions from atomistic Monte Carlo simulations.

  20. Oxygen adsorption on the Al0.25Ga0.75N (0001) surface: A first-principles study

    Science.gov (United States)

    Fu, Jiaqi; Song, Tielei; Liang, Xixia; Zhao, Guojun

    2018-04-01

    To understand the interaction mechanism for the oxygen adsorption on AlGaN surface, herein, we built the possible models of oxygen adsorption on Al0.25Ga0.75N (0001) surface. For different oxygen coverage, three kinds of adsorption site are considered. Then the favorable adsorption sites are characterized by first principles calculation for (2 × 2) supercell of Al0.25Ga0.75N (0001) surface. On basis of the optimal adsorption structures, our calculated results show that all the adsorption processes are exothermic, indicating that the (0001) surface orientation is active towards the adsorption of oxygen. The doping of Al is advantage to the adsorption of O atom. Additionally, the adsorption energy decreases with reducing the oxygen coverage, and the relationship between them is approximately linear. Owing to the oxygen adsorption, the surface states in the fundamental band gap are significant reduced with respect to the free Al0.25Ga0.75N (0001) surface. Moreover, the optical properties on different oxygen coverage are also discussed.

  1. Oxygen adsorption on the Al9Co2(001) surface: first-principles and STM study

    International Nuclear Information System (INIS)

    Villaseca, S Alarcón; Loli, L N Serkovic; Ledieu, J; Fournée, V; Dubois, J-M; Gaudry, É; Gille, P

    2013-01-01

    Atomic oxygen adsorption on a pure aluminum terminated Al 9 Co 2 (001) surface is studied by first-principle calculations coupled with STM measurements. Relative adsorption energies of oxygen atoms have been calculated on different surface sites along with the associated STM images. The local electronic structure of the most favourable adsorption site is described. The preferential adsorption site is identified as a ‘bridge’ type site between the cluster entities exposed at the (001) surface termination. The Al–O bonding between the adsorbate and the substrate presents a covalent character, with s–p hybridization occurring between the states of the adsorbed oxygen atom and the aluminum atoms of the surface. The simulated STM image of the preferential adsorption site is in agreement with experimental observations. This work shows that oxygen adsorption generates important atomic relaxations of the topmost surface layer and that sub-surface cobalt atoms strongly influence the values of the adsorption energies. The calculated Al–O distances are in agreement with those reported in Al 2 O and Al 2 O 3 oxides and for oxygen adsorption on Al(111). (paper)

  2. First-principles study for the enhanced sulfur tolerance of Ni(1 1 1) surface alloyed with Pb

    Science.gov (United States)

    Zhang, Yanxing; Yang, Zongxian

    2018-04-01

    The adsorption of H2S, HS, S, H and the dissociation of H2S on the Ni2Pb/Ni (1 1 1) are systematically studied using the first-principles method based on density functional theory. It is found that H2S dissociation barriers are greatly increased by alloying with Pb atoms in the Ni(1 1 1) surface, while the barrier for H2S formation is greatly reduced. In addition, the adsorption of sulfur atom is weakened a lot. The results indicate that alloying with Pb may be a good way to increase the sulfur tolerance of Ni based anode catalysts of solid oxide fuel cells.

  3. Extraordinary Magnetic Field Enhancement with Metallic Nanowire: Role of Surface Impedance in Babinet's Principle for Sub-Skin-Depth Regime

    Science.gov (United States)

    Koo, Sukmo; Kumar, M. Sathish; Shin, Jonghwa; Kim, Daisik; Park, Namkyoo

    2009-12-01

    We propose and analyze the “complementary” structure of a metallic nanogap, namely, the metallic nanowire for magnetic field enhancement. A huge enhancement of the field up to a factor of 300 was achieved. Introducing the surface impedance concept, we also develop and numerically confirm a new analytic theory which successfully predicts the field enhancement factors for metal nanostructures. Compared to the predictions of the classical Babinet principle applied to a nanogap, an order of magnitude difference in the field enhancement factor was observed for the sub-skin-depth regime nanowire.

  4. First-principles study of surface plasmons on Ag(111) and H/Ag(111)

    DEFF Research Database (Denmark)

    Yan, Jun; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer

    2011-01-01

    Linear-response time-dependent density functional theory is used to investigate the relation between molecular bonding and surface plasmons for the model system H/Ag(111). We employ an orbital-dependent exchange-correlation functional to obtain a correct description of the Ag 3d band, which...... is crucial to avoid overscreening the plasmon by the s-d interband transitions. For the clean surface, this approach reproduces the experimental plasmon energies and dispersion to within 0.15 eV. Adsorption of hydrogen shifts and damps the Ag(111) surface plasmon and induces a new peak in the loss function...... at 0.6 eV below the Ag(111) plasmon peak. This feature originates from interband transitions between states located on the hydrogen atoms and states on the Ag surface atoms....

  5. Physical principles of the surface plasma method for producing beams of negative ions

    International Nuclear Information System (INIS)

    Bel'chenko, Yu.I.; Dimov, G.I.; Dudnikov, V.G.

    1977-01-01

    The processes which are important for the production of intense beams of negative ions from surface plasma sources (SPS) are examined. The formation of negative ions when atomic particles interact with a surface is analyzed on the basis of both experimental results obtained when a surface was bombarded with beams and recently developed theoretical considerations of reflection, scattering, and electron exchange. The characteristic features of these processes in SPS, when a surface is bombarded with intense fluxes of plasma particles, are revealed in special experiments. The characteristics of generation and acceleration of the bombarding particles in a gas discharge SPS plasma, the characteristics of transportation of negative ions through the plasma toward the beam forming system, the role of cesium in SPS, and the characteristics of formation of the intense negative ion beams as well as the removal of parasite electrons from the beam

  6. Physical principles of the surface-plasma method of producing beams of negative ions

    International Nuclear Information System (INIS)

    Bel'chenko, Yu.I.; Dimov, G.I.; Dudnikov, V.G.

    A study is made of the processes used to produce intensive beams of negative ions from surface-plasma sources (SPS). The concepts now being formulated concerning the formation of negative ions upon interaction of bombarding particles with the surface of a solid are analyzed. The peculiarities of the realization of optimal conditions for the production of beams of negative ions in SPS of various designs are discussed

  7. First-principles study of low Miller index Ni3S2 surfaces in hydrotreating conditions.

    Science.gov (United States)

    Aray, Yosslen; Vega, David; Rodriguez, Jesus; Vidal, Alba B; Grillo, Maria Elena; Coll, Santiago

    2009-03-12

    Density functional theory (DFT) calculations combined with surface thermodynamic arguments and the Gibbs-Curie-Wulff equilibrium morphology formalism have been employed to explore the effect of the reaction conditions, temperature (T), and gas-phase partial pressures (PH2 and PH2S) on the stability of nickel sulfide (Ni3S2) surfaces. Furthermore, the strength and nature of chemical bonds for selected Ni3S2 surface cuts were investigated with the quantum theory of atoms in molecules methodology. A particular analysis of the electrostatic potential within this theoretical framework is performed to study the potential activity of nickel sulfide nanoparticles as hydrodesulfurization (HDS) catalysts. The calculated thermodynamic surface stabilities and the resulting equilibrium morphology model suggest that unsupported Ni3S2 nanoparticles mainly expose (111) and (111) type surface faces in HDS conditions. Analysis of the electrostatic potential mapped onto a selected electron density isocontour (0.001 au) on those expose surface reveals a poor potential reactivity toward electron-donating reagents (i.e., low Lewis acidity). Consequently, a very low attraction between coordinatively unsaturated active sites (Lewis sites) exposed at the catalytic particles and the S atoms coming from reagent polluting molecules does inactive these kinds of particles for HDS.

  8. A first-principles study of oxygen adsorption on Ir(111) surface

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Hengjiao, E-mail: gaohengjiao@163.com; Xiong, Yuqing, E-mail: xiongyq@hotmail.com; Liu, Xiaoli, E-mail: shantianzi@126.com; Zhao, Dongcai, E-mail: zhaodongc@163.com; Feng, Yudong, E-mail: yudong_feng@sina.com; Wang, Lanxi, E-mail: wanglanxi@live.com; Wang, Jinxiao, E-mail: coldwind716@gmail.com

    2016-12-15

    Highlights: • Adsorption of oxygen on Ir(111) surface was studied by density functional theory. • The most stable adsorption site was determined by adsorption energy calculation. • Adsorption of oxygen at bridge and top site on Ir surface was the most stable ones. • Interaction of O 2p and Ir 5d orbits is relatively strong and formed hybridization. - Abstract: In order to understand deposition mechanism of iridium thin film by atomic layer deposition, the adsorption of oxygen on Ir(111) surface was studied by use of density functional theory and a periodical slab model. By calculating the adsorption energy and structure of oxygen at four adsorption sites (top, bridge, fcc-hollow and hcp-hollow) on Ir(111) surface, the most stable adsorption site was determined. On this basis, the banding mechanism of O and Ir atoms was studied by density of states of oxygen and iridium atoms. Oxygen adsorbed at hcp(parallel) site on Ir(111) surface was the most stable one according to the adsorption energy calculation results. Orbital charge analysis indicate that charge transferred from 5p and 5d orbit to 2p orbit of adsorbed O atoms, and 6s orbit of iridium atoms. Meanwhile, density of state study indicated that adsorption of oxygen on Ir(111) surface is mainly due to the interaction between 2p orbit of O atoms and 5d orbit of iridium atoms.

  9. Surface structure and properties of functionalized nanodiamonds: a first-principles study

    International Nuclear Information System (INIS)

    Datta, Aditi; Kirca, Mesut; Fu Yao; To, Albert C

    2011-01-01

    The goal of this work is to gain fundamental understanding of the surface and internal structure of functionalized detonation nanodiamonds (NDs) using quantum mechanics based density functional theory (DFT) calculations. The unique structure of ND assists in the binding of different functional groups to its surface which in turn facilitates binding with drug molecules. The ability to comprehensively model the surface properties, as well as drug-ND interactions during functionalization, is a challenge and is the problem of our interest. First, the structure of NDs of technologically relevant size (∼5 nm) was optimized using classical mechanics based molecular mechanics simulations. Quantum mechanics based density functional theory (DFT) was then employed to analyse the properties of smaller relevant parts of the optimized cluster further to address the effect of functionalization on the stability of the cluster and reactivity at its surface. It is found that functionalization is preferred over reconstruction at the (100) surface and promotes graphitization in the (111) surface for NDs functionalized with the carbonyl oxygen (C = O) group. It is also seen that the edges of ND are the preferred sites for functionalization with the carboxyl group (-COOH) vis-a-vis the corners of ND.

  10. Surface structure and properties of functionalized nanodiamonds: a first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Datta, Aditi; Kirca, Mesut; Fu Yao; To, Albert C, E-mail: albertto@pitt.edu [Department of Mechanical Engineering and Materials Science and Department of Civil and Environmental Engineering, University of Pittsburgh, Pittsburgh, PA 15261 (United States)

    2011-02-11

    The goal of this work is to gain fundamental understanding of the surface and internal structure of functionalized detonation nanodiamonds (NDs) using quantum mechanics based density functional theory (DFT) calculations. The unique structure of ND assists in the binding of different functional groups to its surface which in turn facilitates binding with drug molecules. The ability to comprehensively model the surface properties, as well as drug-ND interactions during functionalization, is a challenge and is the problem of our interest. First, the structure of NDs of technologically relevant size ({approx}5 nm) was optimized using classical mechanics based molecular mechanics simulations. Quantum mechanics based density functional theory (DFT) was then employed to analyse the properties of smaller relevant parts of the optimized cluster further to address the effect of functionalization on the stability of the cluster and reactivity at its surface. It is found that functionalization is preferred over reconstruction at the (100) surface and promotes graphitization in the (111) surface for NDs functionalized with the carbonyl oxygen (C = O) group. It is also seen that the edges of ND are the preferred sites for functionalization with the carboxyl group (-COOH) vis-a-vis the corners of ND.

  11. First-principles study of hydrogen dissociation and diffusion on transition metal-doped Mg(0 0 0 1) surfaces

    International Nuclear Information System (INIS)

    Wang, Zhiwen; Guo, Xinjun; Wu, Mingyi; Sun, Qiang; Jia, Yu

    2014-01-01

    First-principles calculations within the density functional theory (DFT) have been carried out to study hydrogen molecules dissociation and diffusion on clean and transition metals (TMs) doped Mg(0 0 0 1) surfaces following Pozzo et al. work. Firstly, the stability of Mg(0 0 0 1) surface doped with transition metals atom has been studied. The results showed that transition metals on the left of the table tend to substitute Mg in the second layer, while the other transition metals prefer to substitute Mg in the first layer. Secondly, we studied hydrogen molecules dissociation and diffusion on clean and Mg(0 0 0 1) surfaces which the transition metal atoms substituted both in the first layer and second layer. When transition metal atoms substitute in the first layer, the results agree with the Pozzo et al. result; when transition metal atoms substitute in the second layer, the results showed that the transition metals on the left of the periodic table impact on the dissociation barriers is less. However, for the transition metals (Mn, Fe, Co, Ni) on the right, there is a great impact on the barriers. The transition metals doped surfaces bind the dissociated H atoms loosely, making them easily diffused. The results further reveal that the Fe dopant on the Mg surface is the best choice for H 2 dissociation and hydrogen storage.

  12. First-principles study of native defects in bulk Sm2CuO4 and its (001) surface structure

    Science.gov (United States)

    Zheng, Fubao; Zhang, Qinfang; Meng, Qiangqiang; Wang, Baolin; Song, Fengqi; Yunoki, Seiji; Wang, Guanghou

    2018-04-01

    Using the first-principles calculations based on the density functional theory, we have studied the bulk defect formation and surface structures of Sm2CuO4. To ensure the accuracy of calculations, the spin order of Cu atoms is rechecked and it is the well-known nearest-neighbor antiferromagnetic ground state, which can be attributed to the hole-mediated superexchange through the strong pdσ hybridization interaction between Cu dx2-y2 electron and the neighboring oxygen px (or py) electron. Under each present experimental condition, the Sm vacancy has a very high formation energy and is unlikely to be stable. The Cu vacancy is a shallow acceptor, which is preferred under O-rich conditions, whereas the O vacancy is a donor and energetically favorable under O-poor conditions. To construct its (001) surface structure, CuOO, CuO, and Cu terminated surfaces are found to be most favorable under different experimental conditions. The stable surface structures are always accompanied by significant surface atomic reconstructions and electron charge redistribution, which are intimately correlated to each other.

  13. Interaction of tetraethoxysilane with OH-terminated SiO{sub 2} (0 0 1) surface: A first principles study

    Energy Technology Data Exchange (ETDEWEB)

    Deng, Xiaodi, E-mail: dixiaodeng@gmail.com [Department of Engineering Physics, Tsinghua University, Beijing 100084 (China); Song, Yixu, E-mail: songyixu@163.com [State Key Laboratory on Intelligent Technology and Systems, Tsinghua National Laboratory for Information Science and Technology, Department of Computer Science and Technology, Tsinghua University, Beijing 100084 (China); Li, Jinchun [Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083 (China); Pu, Yikang [Department of Engineering Physics, Tsinghua University, Beijing 100084 (China)

    2014-06-01

    First principles calculates have been performed to investigate the surface reaction mechanism of tetraethoxysilane (TEOS) with fully hydroxylated SiO{sub 2}(0 0 1) substrate. In semiconductor industry, this is the key step to understand and control the SiO{sub 2} film growth in chemical vapor deposition (CVD) and atomic layer deposition (ALD) processes. During the calculation, we proposed a model which breaks the surface dissociative chemisorption into two steps and we calculated the activation barriers and thermochemical energies for each step. Our calculation result for step one shows that the first half reaction is thermodynamically favorable. For the second half reaction, we systematically studied the two potential reaction pathways. The comparing result indicates that the pathway which is more energetically favorable will lead to formation of crystalline SiO{sub 2} films while the other will lead to formation of disordered SiO{sub 2} films.

  14. First-principles simulations of iron with nitrogen: from surface adsorption to bulk diffusion

    International Nuclear Information System (INIS)

    Wu, M H; Liu, X H; Gu, J F; Jin, Z H

    2013-01-01

    Adsorption, absorption and diffusion pathways of nitrogen are studied for ferromagnetic body-centered cubic iron via spin-polarized density functional theory in combination with the climbing image nudged elastic band method. The computed data suggest that, depending on the coverage of N atoms, N prefers to stay on particular surface sites. Once pinned down well below the surface, N prefers to move into octahedral interstices rather than tetrahedral interstices. However, the tetrahedral interstices are crucial because they act as transition states and yield the saddle point energies of the corresponding minimum energy pathways. In comparison with carbon, we found that nitrogen prefers a different pathway from the (1 0 0) surface to the subsurface due to its strong repulsive interaction with Fe ions. (paper)

  15. First principles calculations for the cleaved and annealed Ge(111) surfaces

    International Nuclear Information System (INIS)

    Takeuchi, N.; Tosatti, E.; Selloni, A.

    1992-11-01

    We use ab initio Molecular Dynamics to study the structural and electronic properties of cleaved and annealed Ge(111) surfaces. New features emerge for both structures. For the (2x1) it is found that even though the stable state has a π-bonded chain structure, there are two isomers with the tilt angle of the chain in opposite directions. For the c(2x8) we find an asymmetry in the surface unit cell, in agreement with LEED experiments that show weak quarter-order spots. This inequivalence also produces a splitting of the rest atom and adatom dangling bond, which explains recent STM experiments. (author). 15 refs, 3 figs

  16. On-Surface Pseudo-High-Dilution Synthesis of Macrocycles: Principle and Mechanism.

    Science.gov (United States)

    Fan, Qitang; Wang, Tao; Dai, Jingya; Kuttner, Julian; Hilt, Gerhard; Gottfried, J Michael; Zhu, Junfa

    2017-05-23

    Macrocycles have attracted much attention due to their specific "endless" topology, which results in extraordinary properties compared to related linear (open-chain) molecules. However, challenges still remain in their controlled synthesis with well-defined constitution and geometry. Here, we report the successful application of the (pseudo-)high-dilution method to the conditions of on-surface synthesis in ultrahigh vacuum. This approach leads to high yields (up to 84%) of cyclic hyperbenzene ([18]-honeycombene) via an Ullmann-type reaction from 4,4″-dibromo-meta-terphenyl (DMTP) as precursor on a Ag(111) surface. The mechanism of macrocycle formation was explored in detail using scanning tunneling microscopy and X-ray photoemission spectroscopy. We propose that the dominant pathway for hyperbenzene (MTP) 6 formation is the stepwise desilverization of an organometallic (MTP-Ag) 6 macrocycle, which forms via cyclization of (MTP-Ag) 6 chains under pseudo-high-dilution conditions. The high probability of cyclization on the stage of the organometallic phase results from the reversibility of the C-Ag bond. The case is different from that in solution, in which cyclization typically occurs on the stage of a covalently bonded open-chain precursor. This difference in the cyclization mechanism on a surface compared to that in solution stems mainly from the 2D confinement exerted by the surface template, which hinders the flipping of chain segments necessary for cyclization.

  17. Excess electrons at anatase TiO2 surfaces and interfaces: insights from first principles simulations

    Science.gov (United States)

    Selçuk, Sencer; Selloni, Annabella

    2017-07-01

    TiO2 is an important technological material with widespread applications in photocatalysis, photovoltaics and self-cleaning surfaces. Excess electrons from intrinsic defects, dopants and photoexcitation play a key role in the properties of TiO2 that are relevant to its energy-related applications. The picture of excess and photoexcited electrons in TiO2 is based on the polaron model, where the electron forms a localized state that is stabilized by an accompanying lattice distortion. Here, we focus on excess and photoexcited electrons in anatase, the TiO2 polymorph most relevant to photocatalysis and solar energy conversion. For anatase, evidence of both small and large electron polarons has been reported in the literature. In addition, several studies have revealed a remarkable dependence of the photocatalytic activity of anatase on the crystal surface. After an overview of experimental studies, we briefly discuss recent progress in the theoretical description of polaronic states in TiO2, and finally present a more detailed account of our computational studies on the trapping and dynamics of excess electrons near the most common anatase surfaces and aqueous interfaces. The results of these studies provide a bridge between surface science experiments under vacuum conditions and observations of crystal-face-dependent photocatalysis on anatase, and support the idea that optimization of the ratio between different anatase facets can help enhance the photocatalytic activity of this material.

  18. First-principles study of molecular NO dissociation on Ir(100) surface

    Science.gov (United States)

    Erikat, I. A.; Hamad, B. A.; Khalifeh, J. M.

    2014-02-01

    The dissociation of NO on Ir(100) surface is investigated using density functional theory (DFT). The pathway and transition state (TS) of the dissociation of NO molecule are determined using climbing image nudge elastic band (CI-NEB). The prerequisite state of NO dissociation is determining the most stable sites of the reactant and products. We found that the most energetically stable sites are the hollow for N atom and the bridge for NO molecule as well as O atom. We found that the bending of NO is the first step of the dissociation reaction due to the increase of the back-donation from the d-band of Ir to 2 π ∗ orbital of NO, which causes the weakening of NO bond. The dissociation energy barrier of NO molecule on Ir(100) surface is 0.49 eV.

  19. Model, First-Principle Calculation of Ammonia Dissociation on Si(100 Surface. Importance of Proton Tunneling

    Directory of Open Access Journals (Sweden)

    Marek Z. Zgierski

    2003-06-01

    Full Text Available Abstract: The dissociation of an ammonia molecule on a cluster of Si atoms simulating the 100 silicon crystal structure with two Si dimers has been investigated by means of the DFT and an approximate instanton methods. The model corresponds to the low coverage limit of the surface. Absolute rate constants of two different dissociation paths are evaluated together with deuterium isotope effects. It is demonstrated that, even at room temperatures, the process is dominated by tunneling and that dissociation to a silicon atom of the adjacent dimer, rather than a silicon within the same dimer, is the prevailing mechanism. This leads to creation of a metastable structure which will slowly decay through a two-step hydrogen atom migration towards the absolute minimum on the potential energy surface corresponding to the NH2 group and the hydrogen atom residing in the same dimer.

  20. Energetics and magnetism of Co-doped GaN(0001) surfaces: A first-principles study

    International Nuclear Information System (INIS)

    Qin, Zhenzhen; Xiong, Zhihua; Chen, Lanli; Qin, Guangzhao

    2014-01-01

    A comprehensive first-principles study of the energetics, electronic, and magnetic properties of Co-doped GaN(0001) thin films are presented and the effect of surface structure on the magnetic coupling between Co atoms is demonstrated. It is found that Co atoms prefer to substitute the surface Ga sites in different growth conditions. In particular, a CoN/GaN interface structure with Co atoms replacing the first Ga layer is preferred under N-rich and moderately Ga-rich conditions, while CoGa x /GaN interface is found to be energetically stable under extremely Ga-rich conditions. It is worth noted that the antiferromagnetic coupling between Co atoms is favorable in clean GaN(0001) surface, but the existence of ferromagnetism would be expected to occur as Co concentration increased in Ga-bilayer GaN(0001) surface. Our study provides the theoretical understanding for experimental research on Co-doped GaN films and might promise the Co:GaN system potential applications in spin injection devices

  1. Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations.

    Science.gov (United States)

    Andrés, Juan; Gracia, Lourdes; Gouveia, Amanda Fernandes; Ferrer, Mateus Meneghetti; Longo, Elson

    2015-10-09

    Morphology is a key property of materials. Owing to their precise structure and morphology, crystals and nanocrystals provide excellent model systems for joint experimental and theoretical investigations into surface-related properties. Faceted polyhedral crystals and nanocrystals expose well-defined crystallographic planes depending on the synthesis method, which allow for thoughtful investigations into structure-reactivity relationships under practical conditions. This feature article introduces recent work, based on the combined use of experimental findings and first-principles calculations, to provide deeper knowledge of the electronic, structural, and energetic properties controlling the morphology and the transformation mechanisms of different metals and metal oxides: Ag, anatase TiO2, BaZrO3, and α-Ag2WO4. According to the Wulff theorem, the equilibrium shapes of these systems are obtained from the values of their respective surface energies. These investigations are useful to gain further understanding of how to achieve morphological control of complex three-dimensional crystals by tuning the ratio of the surface energy values of the different facets. This strategy allows the prediction of possible morphologies for a crystal and/or nanocrystal by controlling the relative values of surface energies.

  2. Investigation of fluorine adsorption on nitrogen doped MgAl_2O_4 surface by first-principles

    International Nuclear Information System (INIS)

    Lv, Xiaojun; Xu, Zhenming; Li, Jie; Chen, Jiangan; Liu, Qingsheng

    2016-01-01

    Graphical abstract: First-principles calculations indicate that MgAl_2O_4 surface is fluorine-loving, but hydrophobic. N doped MgAl_2O_4 (100) surface structure shows the highest fluorine adsorption performance and fluorine atom is more preferentially adsorbed on the Mg-Al bridge site. The fluorine adsorption intensity follow this order: N doped MgAl_2O_4 (100) > Al_2O_3 (0001) > MgAl_2O_4 (100) > MgO (100). N doped MgAl_2O_4 is a promising candidate for fluorine removal. - Highlights: • MgAl_2O_4 surface is fluorine-loving, not hydrophilic. • Fluorine preferentially adsorbs on the Mg-Al bridge site. • Adsorption intensity follow this order: N doped MgAl_2O_4 > Al_2O_3 > MgAl_2O_4 > MgO. • Excellent adsorption performance attributes to electron compensation of N atom. • Nitrogen doped MgAl_2O_4 is a promising candidate for fluorine removal. - Abstract: The nature of fluorine adsorption on pure and N doped MgAl_2O_4 surface has been investigated by first-principles calculations based on the density functional theory. Calculated results indicate that MgAl_2O_4 surface is fluorine-loving, not hydrophilic. Nitrogen doped MgAl_2O_4 (100) surface shows the highest fluorine adsorption performance and fluorine atom preferentially adsorbs on the Mg-Al bridge site. The fluorine adsorption intensity follow this order: Nitrogen doped MgAl_2O_4 (100) > Al_2O_3 (0001) > MgAl_2O_4 (100) > MgO (100). In-depth PDOS analysis suggested that 2p orbitals of F atom strongly hybridized with 3s- and 3p-orbitals of Al atom contribute to its high adsorption intensity. According to the analysis of Hirshfeld charge, the excellent fluorine adsorption performance of nitrogen doped MgAl_2O_4 attributes to the electron compensation effect of nitrogen atom and strong electrostatic interactions. All these evidences demonstrate a fact nitrogen doped MgAl_2O_4 is a promising candidate for fluorine removal.

  3. Effects of surface passivation on α-Si_3N_4 nanobelts: A first-principles study

    International Nuclear Information System (INIS)

    Xiong, Li; Dai, Jianhong; Song, Yan; Wen, Guangwu; Qin, Chunlin

    2016-01-01

    Highlights: • The stability and electronic properties of α-Si_3N_4 nanobelts are theoretically studied. • The surface of α-Si_3N_4 nanobelts are passivated with H, OH, F and Cl atoms. • The structural stability of nanobelts decreases in the order of OH, F, Cl, and H passivations. • The surface passivation greatly changes the electronic structures of α-Si_3N_4 nanobelts. - Abstract: The energetic stability and electronic structures of H, OH, F, or Cl passivated α-Si_3N_4 nanobelts orientating along various directions are systematically investigated via first-principles calculations. The results show that the stability of nanobelts is more sensitive to the surface passivation than growth direction. It decreases in the order of (100% OH), (50% H, 50% OH), (50% H, 50% F), (100% F), (50% H, 50% Cl), (100% Cl), (100% H), and unpassivation. H atoms prefer to bond with surface N atoms of nanobelts, while OH, F and Cl prefer to bond with Si atoms of nanobelts. In addition, the surface passivation greatly changes the electronic structures of nanobelts. The OH and F passivations result in the larger band gaps than the Cl passivation. While the coverage of OH, F or Cl increases to 100%, their band gaps decrease significantly, indicating an improvement of electrical properties, which is good agreement with the experimental findings. The 100% Cl-passivated nanobelt orientating along the [011] direction possesses the smallest band gap of 1.038 eV. The band gaps are found to be affected by a competition between quantum confinement effect and the role of the surface passivated groups or atoms at the band-gap edges.

  4. Equivalent complex conductivities representing the effects of T-tubules and folded surface membranes on the electrical admittance and impedance of skeletal muscles measured by external-electrode method

    Science.gov (United States)

    Sekine, Katsuhisa

    2017-12-01

    In order to represent the effects of T-tubules and folded surface membranes on the electrical admittance and impedance of skeletal muscles measured by the external-electrode method, analytical relations for the equivalent complex conductivities of hypothetical smooth surface membranes were derived. In the relations, the effects of each tubule were represented by the admittance of a straight cable. The effects of the folding of a surface membrane were represented by the increased area of surface membranes. The equivalent complex conductivities were represented as summation of these effects, and the effects of the T-tubules were different between the transversal and longitudinal directions. The validity of the equivalent complex conductivities was supported by the results of finite-difference method (FDM) calculations made using three-dimensional models in which T-tubules and folded surface membranes were represented explicitly. FDM calculations using the equivalent complex conductivities suggested that the electrically inhomogeneous structure due to the existence of muscle cells with T-tubules was sufficient for explaining the experimental results previously obtained using the external-electrode method. Results of FDM calculations in which the structural changes caused by muscle contractions were taken into account were consistent with the reported experimental results.

  5. Electronic and Optical Properties of Titanium Nitride Bulk and Surfaces from First Principles Calculations (Postprint)

    Science.gov (United States)

    2015-11-18

    properties of TiN bulk and surface structures were previously per- formed,24–35 analysis of the optical properties at an ab initio level for this...TDDFT dielectric functions has shown that the functional is subject to validation with GW-BSE calcula- tions. Analysis of the GW0-BSE results in...al.55) is given by the Cartesian tensor eð2Þab ðxÞ ¼ 4p 2e2 X limq!0 1 q2 P c;v;k2wkdðwkck vk wÞ huckþeaqjuvkihuckþeabqjuvki, where x is in

  6. On organizing principles of discrete differential geometry. Geometry of spheres

    International Nuclear Information System (INIS)

    Bobenko, Alexander I; Suris, Yury B

    2007-01-01

    Discrete differential geometry aims to develop discrete equivalents of the geometric notions and methods of classical differential geometry. This survey contains a discussion of the following two fundamental discretization principles: the transformation group principle (smooth geometric objects and their discretizations are invariant with respect to the same transformation group) and the consistency principle (discretizations of smooth parametrized geometries can be extended to multidimensional consistent nets). The main concrete geometric problem treated here is discretization of curvature-line parametrized surfaces in Lie geometry. Systematic use of the discretization principles leads to a discretization of curvature-line parametrization which unifies circular and conical nets.

  7. Scanning tunneling microscopy I general principles and applications to clean and absorbate-covered surfaces

    CERN Document Server

    Wiesendanger, Roland

    1994-01-01

    Since the first edition of "Scanning 'funneling Microscopy I" has been pub­ lished, considerable progress has been made in the application of STM to the various classes of materials treated in this volume, most notably in the field of adsorbates and molecular systems. An update of the most recent develop­ ments will be given in an additional Chapter 9. The editors would like to thank all the contributors who have supplied up­ dating material, and those who have provided us with suggestions for further improvements. We also thank Springer-Verlag for the decision to publish this second edition in paperback, thereby making this book affordable for an even wider circle of readers. Hamburg, July 1994 R. Wiesendanger Preface to the First Edition Since its invention in 1981 by G. Binnig, H. Rohrer and coworkers at the IBM Zurich Research Laboratory, scanning tunneling microscopy (STM) has devel­ oped into an invaluable surface analytical technique allowing the investigation of real-space surface structures at th...

  8. A first principles investigation of the oxygen adsorption on Zr(0001) surface using cluster expansions

    Science.gov (United States)

    Samin, Adib J.; Taylor, Christopher D.

    2017-11-01

    The design of corrosion resistant zircalloys is important for a variety of technological applications ranging from medicine to the nuclear industry. Since corrosion resistance is mainly attributed to the formation of a surface oxide layer, developing a detailed understanding of this process may assist in future corrosion resistance design. In this work, we conduct a systematic multi-scale investigation of the early stages of oxide formation. This was accomplished by first using a database of fully relaxed DFT calculations to build a cluster-expansion description of the potential function. The developed potential was reasonably good at predicting DFT energies as evidenced by the cross-validation score of 4.4 meV/site. The effective cluster expansion parameters were indicative of repulsive adsorbate interactions in the adlayer in agreement with the literature. The potential then allowed for a systematic investigation of the oxygen configurations on the Zr(0001) surface via Monte Carlo simulations. The adsorption energy was recorded as a function of coverage and an increasing trend was observed in agreement with DFT predictions and the repulsive nature of interactions in the adlayer. The convex hull diagram was recorded indicating the most stable configuration to occur around a coverage of 0.6 ML. The adsorption isotherm was also recorded and contrasted for two temperatures relevant for different applications.

  9. Principles and characteristics of surface radon and helium techniques used in uranium exploration

    International Nuclear Information System (INIS)

    Pacer, J.C.; Czarnecki, R.F.

    1980-09-01

    Studies were carried out to determine the nature of some of the surface radon and helium techniques used for uranium exploration. By performing radon and helium measurements at three sites with differing geology and accessibility, we were able to examine the constraints on the features determined. The sites are the Red Desert in south central Wyoming, Copper Mountain in central Wyoming, and Spokane Mountain in eastern Washington. The radon techniques employed were: zinc sulfide detectors, an ionization chamber, alpha track detectors, thermoluminescence detectors, charcoal canisters, and the partial extraction of lead-210 from soil samples. Helium was measured in soil-gas samples, soil gas from collectors, and soil samples. The ratio helium-4/argon-36 was measured in soil gas

  10. Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

    Science.gov (United States)

    Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.

    2015-11-01

    Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G0W0, GW0 to partially self-consistent sc-GW0, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW0-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.

  11. Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

    International Nuclear Information System (INIS)

    Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.

    2015-01-01

    Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G 0 W 0 , GW 0 to partially self-consistent sc-GW 0 , as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW 0 -BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations

  12. Adsorption and Electronic Structure of Sr and Ag Atoms on Graphite Surfaces: a First-Principles Study

    Science.gov (United States)

    Luo, Xiao-Feng; Fang, Chao; Li, Xin; Lai, Wen-Sheng; Sun, Li-Feng; Liang, Tong-Xiang

    2013-06-01

    The adsorption behaviors of radioactive strontium and silver nuclides on the graphite surface in a high-temperature gas-cooled reactor are studied by first-principles theory using generalized gradient approximation (GGA) and local density approximation (LDA) pseudo-potentials. It turns out that Sr prefers to be absorbed at the hollow of the carbon hexagonal cell by 0.54 eV (GGA), while Ag likes to sit right above the carbon atom with an adsorption energy of almost zero (GGA) and 0.45 eV (LDA). Electronic structure analysis reveals that Sr donates its partial electrons of the 4p and 5s states to the graphite substrate, while Ag on graphite is a physical adsorption without any electron transfer.

  13. Politico-economic equivalence

    DEFF Research Database (Denmark)

    Gonzalez Eiras, Martin; Niepelt, Dirk

    2015-01-01

    Traditional "economic equivalence'' results, like the Ricardian equivalence proposition, define equivalence classes over exogenous policies. We derive "politico-economic equivalence" conditions that apply in environments where policy is endogenous and chosen sequentially. A policy regime and a st......Traditional "economic equivalence'' results, like the Ricardian equivalence proposition, define equivalence classes over exogenous policies. We derive "politico-economic equivalence" conditions that apply in environments where policy is endogenous and chosen sequentially. A policy regime...... their use in the context of several applications, relating to social security reform, tax-smoothing policies and measures to correct externalities....

  14. Magnetism of CrO overlayers on Fe(001)bcc surface: first principles calculations

    Science.gov (United States)

    Félix-Medina, Raúl Enrique; Leyva-Lucero, Manuel Andrés; Meza-Aguilar, Salvador; Demangeat, Claude

    2018-04-01

    Riva et al. [Surf. Sci. 621, 55 (2014)] as well as Calloni et al. [J. Phys.: Condens. Matter 26, 445001 (2014)] have studied the oxydation of Cr films deposited on Fe(001)bcc through low-energy electron diffraction, Auger electron spectroscopy and scanning tunneling microscopy. In the present work we perform a density functional approach within Quantum Expresso code in order to study structural and magnetic properties of CrO overlayers on Fe(001)bcc. The calculations are performed using DFT+U. The investigated systems include O/Cr/Fe(001)bcc, Cr/O/Fe(001)bcc, Cr0.25O0.75/Fe(001)bcc, as well as the O coverage Ox/Cr/Fe(001)bcc (x = 0.25; 0.50). We have found that the ordered CrO overlayer presents an antiferromagnetic coupling between Cr and Fe atoms. The O atoms are located closer to the Fe atoms of the surface than the Cr atoms. The ground state of the systems O/Cr/Fe(001)bcc and Cr/O/Fe(001)bcc corresponds to the O/Cr/Fe(001)bcc system with a magnetic coupling c(2 × 2). The effect of the O monolayer on Cr/Fe(001)bcc changes the ground state from p(1 × 1) ↓ to c(2 × 2) and produces an enhancement of the magnetic moments. The Ox overlayer on Cr/Fe(001)bcc produces an enhancement of the Cr magnetic moments.

  15. First-principles investigations of O2 dissociation on low-coordinated Pd ensembles over stepped Au surfaces

    International Nuclear Information System (INIS)

    Yuan, D.W.; Liu, Z.R.; Xu, Y.

    2012-01-01

    The adsorption and dissociation of O 2 on Pd monomer or trimer incorporated into Au(322) and Au(321) surfaces are systematically investigated by first-principles calculations and nudged-elastic-band simulations. We found that the contiguous low-coordinated Pd ensembles alloyed into step edges of Au surfaces are required for O 2 dissociation with an enhanced adsorption energy (∼−1.00 eV). The dissociative barrier of O 2 is mainly related to the size of Pd ensembles, and the activation energy is about 1.00 eV on Pd trimers. However, the Pd monomer is less active for the adsorption and dissociation of O 2 . Additionally, the O spillover from Pd to Au sites only occurs at elevated temperature, and the diffusion processes are highly endothermic. The calculated results indicate that the Pd-modified Au step edge with a contiguous Pd ensemble is the reactive center for supplying atomic oxygen on Pd-doped Au catalysts. -- Highlights: ► Our results reveal the mechanism of O 2 dissociation on Pd-decorated stepped Au surfaces. ► The adsorption energy of O 2 is related to both coordination numbers and geometrical arrangements of Pd atoms alloyed into Au surface. ► The Pd-modified Au step with a contiguous Pd ensemble is the reactive center for O 2 dissociation. ► Our results are important for understanding the catalytic properties of Pd-modified nanoporous gold, especially for those catalytic reactions related to O 2 activation.

  16. First principle study on generalized-stacking-fault energy surfaces of B2-AlRE intermetallic compounds

    Science.gov (United States)

    Li, Shaorong; Wang, Shaofeng; Wang, Rui

    2011-12-01

    First-principles calculations are used to predict the generalized-stacking-fault energy (GSFE) surfaces of AlRE intermetallics. The calculations employ the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA) using the density functional theory (DFT). GSFE curves along {1 1 0} direction, {1 1 0} direction and {1 1 0} direction have been calculated. The fitted GSFE surfaces have been obtained from the Fourier series based on the translational symmetry. In order to illuminate the reasonable of our computational accuracy, we have compared our theoretical results of B2 intermetallics YCu with the previous calculated results. The unstable-stacking-fault energy (γus) on the {1 1 0} plane has the laws of AlPr, and directions. For the antiphase boundary (APB) energy, that of AlSc is the lowest in the calculated AlRE intermetallics. So the superdislocation with the Burgers vector along direction of AlSc will easily split into two superpartials.

  17. Quantum Action Principle with Generalized Uncertainty Principle

    OpenAIRE

    Gu, Jie

    2013-01-01

    One of the common features in all promising candidates of quantum gravity is the existence of a minimal length scale, which naturally emerges with a generalized uncertainty principle, or equivalently a modified commutation relation. Schwinger's quantum action principle was modified to incorporate this modification, and was applied to the calculation of the kernel of a free particle, partly recovering the result previously studied using path integral.

  18. Segmental equivalent temperature determined by means of a thermal manikin: A method for correcting errors due to incomplete contact of the body with a surface

    DEFF Research Database (Denmark)

    Melikov, Arsen Krikor; Janieas, N.R.D.J.; Silva, M.C.G.

    2004-01-01

    of the thermal manikins used at present is not as flexible as the human body and is divided into body segments with a surface area that differs from that of the human body in contact with a surface. The area of the segment in contact with a surface will depend on the shape and flexibility of the surface...

  19. Spinterface between tris(8-hydroxyquinoline)metal(III) molecules and magnetic surfaces: a first-principles study

    Science.gov (United States)

    Jiang, W.; Wang, Jingying; Dougherty, Daniel; Liu, Feng; Feng Liu Team; Daniel Dougherty Team

    Using first-principles calculations, we have systematically investigated the hybridization between tris(8-hydroxyquinoline)metal(III) (Mq3, M = Fe, Cr, Al) molecules and magnetic substrates (Co and Cr). Mq3 with different central metal elements but the same organic framework has dramatically different interaction with different magnetic substrates, which affect the interface state significantly. AFM coupling was observed between magnetic Mq3 molecules and ferromagnetic (Co) as well as antiferromagnetic (Cr) substrate, manifested with a superexchange and direct exchange interaction, respectively. Such strong magnetic interfacial coupling may open a gap around the Fermi level and significantly change interface transport properties. Nonmagnetic Alq3 molecule was found to enhance the interface spin polarization due to hybridization between the lowest unoccupied molecular orbitals (LUMO) of Alq3 and metallic surface state. These findings will help better understand spinterface and shed new light on future application of Mq3 molecules in spintronics devices. This work was support by NSF-MRSEC (DMR-1121252) and DOE-BES (DE-FG02-04ER46148).

  20. Inhibition of quantum size effects from surface dangling bonds: The first principles study on different morphology SiC nanowires

    Science.gov (United States)

    Li, Yan-Jing; Li, Shu-Long; Gong, Pei; Li, Ya-Lin; Fang, Xiao-Yong; Jia, Ya-Hui; Cao, Mao-Sheng

    2018-06-01

    In recent years, we investigated the structure and photoelectric properties of Silicon carbide nanowires (SiCNWs) with different morphologies and sizes by using the first-principle in density functional theory, and found a phenomenon that is opposite to quantum size effect, namely, the band gap of nanowires increases with the increase of the diameter. To reveal the nature of this phenomenon, we further carry out the passivation of SiCNWs. The results show that the hydrogenated SiCNWs are direct band gap semiconductors, and the band gap decreases with the diameter increasing, which indicates the dangling bonds of the SiCNWs suppress its quantum size effect. The optical properties of SiCNWs with different diameters before and after hydrogenated are compared, we found that these surface dangling bonds lead to spectral shift which is different with quantum size effect of SiCNWs. These results have potential scientific value to deepen the understanding of the photoelectric properties of SiCNWs and to promote the development of optoelectronic devices.

  1. Decompositional equivalence: A fundamental symmetry underlying quantum theory

    OpenAIRE

    Fields, Chris

    2014-01-01

    Decompositional equivalence is the principle that there is no preferred decomposition of the universe into subsystems. It is shown here, by using simple thought experiments, that quantum theory follows from decompositional equivalence together with Landauer's principle. This demonstration raises within physics a question previously left to psychology: how do human - or any - observers agree about what constitutes a "system of interest"?

  2. Matching of equivalent field regions

    DEFF Research Database (Denmark)

    Appel-Hansen, Jørgen; Rengarajan, S.B.

    2005-01-01

    In aperture problems, integral equations for equivalent currents are often found by enforcing matching of equivalent fields. The enforcement is made in the aperture surface region adjoining the two volumes on each side of the aperture. In the case of an aperture in a planar perfectly conducting...... screen, having the same homogeneous medium on both sides and an impressed current on one aide, an alternative procedure is relevant. We make use of the fact that in the aperture the tangential component of the magnetic field due to the induced currents in the screen is zero. The use of such a procedure...... shows that equivalent currents can be found by a consideration of only one of the two volumes into which the aperture plane divides the space. Furthermore, from a consideration of an automatic matching at the aperture, additional information about tangential as well as normal field components...

  3. Influence of the surgical technique and surface roughness on the primary stability of an implant in artificial bone with a density equivalent to maxillary bone: a laboratory study.

    NARCIS (Netherlands)

    Tabassum, A.; Meijer, G.J.; Wolke, J.G.C.; Jansen, J.A.

    2009-01-01

    OBJECTIVE: The aim of this biomechanical study was to assess the effect of surgical technique and surface roughness on primary implant stability in low-density bone. MATERIAL AND METHODS: Eighty screw-shaped (Biocomp) implants with machined or etched surface topography were inserted into a

  4. A first principles study of interactions of CO{sub 2} with surfaces of a Cu(benzene‐1,3,5‐tricarboxylate) metal organic framework

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jie, E-mail: jl3336@drexel.edu [Department of Materials Science & Engineering, Drexel University, Philadelphia, PA 19104 (United States); Zhu, Chenming [CAS Key Laboratory of Low-Carbon Conversion Science and Engineering, Shanghai Advanced Research Institute, Chinese Academy of Science, Shanghai 201210 (China); Qiao, Zhen [Department of Chemistry, Drexel University, Philadelphia, PA 19104 (United States); Chen, Xinqing; Wei, Wei [CAS Key Laboratory of Low-Carbon Conversion Science and Engineering, Shanghai Advanced Research Institute, Chinese Academy of Science, Shanghai 201210 (China); Ji, Haifeng [CAS Key Laboratory of Low-Carbon Conversion Science and Engineering, Shanghai Advanced Research Institute, Chinese Academy of Science, Shanghai 201210 (China); Department of Chemistry, Drexel University, Philadelphia, PA 19104 (United States); Sohlberg, Karl [Department of Materials Science & Engineering, Drexel University, Philadelphia, PA 19104 (United States); Department of Chemistry, Drexel University, Philadelphia, PA 19104 (United States)

    2016-11-01

    Highlights: • DFT calculations are reported for a new Cu(benzene 1,3,5 tricarboxylate) MOF. • Neither of two low-index surfaces displays appreciable surface relaxation. • Strongest CO{sub 2} binding is to surface-exposed aryl groups. • Surface-exposed Cu atoms do not bind CO{sub 2} strongly, even if unsaturated. • Fitting the BET isotherm yields a binding energy in agreement with DFT calculations. - Abstract: Density functional theory is used to investigate the interaction of CO{sub 2} with the 100 and 010 surfaces of a Cu(benzene 1,3,5 tricarboxylate) metal organic framework. The calculation method is first validated by applying it to similar systems for which reliable results have been reported in literature and verifying that consistent results are obtained. The method is then applied to the Cu(benzene 1,3,5 tricarboxylate) system. The results show that neither the 100 or 010 surface undergoes major surface relaxation or surface reconstruction during structural optimization. CO{sub 2} adsorption calculations show that on the 100 surface, the CO{sub 2} molecule interacts with the surface benzene ring through π-π interaction. On the 010 surface, the interaction between the CO{sub 2} and the surface is again dominated by dispersion. Population analysis shows that a Cu atom on the 010 surface, even when nominally coordinatively unsaturated, is not electron deficient, which explains why CO{sub 2} does not bind to it chemically. Adsorption of multiple CO{sub 2} molecules on the 100 surface was also studied to investigate the dependence of the interaction on surface coverage. Least squares fitting of experimental adsorption versus pressure data to the BET isotherm model yields a binding energy in good agreement with the first-principles calculations.

  5. Effective dose equivalent

    International Nuclear Information System (INIS)

    Huyskens, C.J.; Passchier, W.F.

    1988-01-01

    The effective dose equivalent is a quantity which is used in the daily practice of radiation protection as well as in the radiation hygienic rules as measure for the health risks. In this contribution it is worked out upon which assumptions this quantity is based and in which cases the effective dose equivalent can be used more or less well. (H.W.)

  6. Characterization of revenue equivalence

    NARCIS (Netherlands)

    Heydenreich, B.; Müller, R.; Uetz, Marc Jochen; Vohra, R.

    2009-01-01

    The property of an allocation rule to be implementable in dominant strategies by a unique payment scheme is called revenue equivalence. We give a characterization of revenue equivalence based on a graph theoretic interpretation of the incentive compatibility constraints. The characterization holds

  7. Characterization of Revenue Equivalence

    NARCIS (Netherlands)

    Heydenreich, Birgit; Müller, Rudolf; Uetz, Marc Jochen; Vohra, Rakesh

    2008-01-01

    The property of an allocation rule to be implementable in dominant strategies by a unique payment scheme is called \\emph{revenue equivalence}. In this paper we give a characterization of revenue equivalence based on a graph theoretic interpretation of the incentive compatibility constraints. The

  8. On the operator equivalents

    International Nuclear Information System (INIS)

    Grenet, G.; Kibler, M.

    1978-06-01

    A closed polynomial formula for the qth component of the diagonal operator equivalent of order k is derived in terms of angular momentum operators. The interest in various fields of molecular and solid state physics of using such a formula in connection with symmetry adapted operator equivalents is outlined

  9. Cosmological principles. II. Physical principles

    International Nuclear Information System (INIS)

    Harrison, E.R.

    1974-01-01

    The discussion of cosmological principle covers the uniformity principle of the laws of physics, the gravitation and cognizability principles, and the Dirac creation, chaos, and bootstrap principles. (U.S.)

  10. High resolution electron energy loss spectroscopy of clean and hydrogen covered Si(001) surfaces: first principles calculations.

    Science.gov (United States)

    Patterson, C H

    2012-09-07

    Surface phonons, conductivities, and loss functions are calculated for reconstructed (2×1), p(2×2) and c(4×2) clean Si(001) surfaces, and (2×1) H and D covered Si(001) surfaces. Surface conductivities perpendicular to the surface are significantly smaller than conductivities parallel to the surface. The surface loss function is compared to high resolution electron energy loss measurements. There is good agreement between calculated loss functions and experiment for H and D covered surfaces. However, agreement between experimental data from different groups and between theory and experiment is poor for clean Si(001) surfaces. Formalisms for calculating electron energy loss spectra are reviewed and the mechanism of electron energy losses to surface vibrations is discussed.

  11. Cesium adsorption on In0.53Ga0.47As (1 0 0) β2 (2 × 4) surface: A first-principles research

    International Nuclear Information System (INIS)

    Guo, Jing; Chang, Benkang; Jin, Muchun; Wang, Honggang; Wang, MeiShan

    2015-01-01

    Highlights: • Eight different cesium adsorption In 0.53 Ga 0.47 As (1 0 0) β 2 (2 × 4) surface models have been built. • Surface characteristics of the cesium adsorption In 0.53 Ga 0.47 As (1 0 0) β 2 (2 × 4) surfaces are investigated based on the first principle. • New energy bands appear and band gap is narrowed after adsorption. • The cesium adsorption enhances the surface ionization. • T 2 and T 3 are the reasonable adsorption sites relatively. - Abstract: In 0.53 Ga 0.47 As is a perfect III–V compound semiconductor for the photoemissive layer of the infrared-extension negative electron affinity photocathode. It is the key step for the formation of negative electron affinity that the cesium atoms and oxygen atoms activate the photocathode surface alternately. Geometry optimizations based on the first principles have been carried out for the In 0.53 Ga 0.47 As (1 0 0) β 2 (2 × 4) surfaces with a cesium atom adsorbed on 8 different possible sites named as D, D′, T 2 , T 2 ′, T 3 , T 3 ′, T 4 and T 4 ′. The surfaces characteristics have been investigated before and after adsorption from the point of negative electron affinity formation. Meanwhile, the surface atom structure, the adsorption energy, work function, surface energy bands, charge transfer and the dipole generation of the 8 different adsorption surfaces have been compared to each other. The work function and the surface energy bands have been analyzed in detail, which are closely related with the photoelectrons escaping from the surface. The surface work functions are all decreased in varying degrees and energy band bends all appear at the 8 different adsorption sites due to the surface charge transfer and the dipole formation. In conclusion, T 2 and T 3 are the favorable adsorption sites relatively. The surfaces with a cesium atom adsorbed on these two sites are most stable and have much lower work functions, which generates reasonable energy band bend and is benefit for the

  12. Electro-oxidation of water on hematite: Effects of surface termination and oxygen vacancies investigated by first-principles

    DEFF Research Database (Denmark)

    Hellman, Anders; Iandolo, Beniamino; Wickman, Bjorn

    2015-01-01

    The oxygen evolution reaction on hydroxyl- and oxygen-terminated hematite was investigated using first-principle calculations within a theoretical electrochemical framework. Both pristine hematite and hematite containing oxygen vacancies were considered. The onset potential was determined to be 1...... on hematite occurs on the oxygen-terminated hematite, containing oxygen vacancies. (C) 2015 Elsevier B.V. All rights reserved....

  13. Study of Cs adsorption on Ga(Mg)0.75Al0.25N (0 0 0 1) surface: A first principle calculation

    International Nuclear Information System (INIS)

    Yang, Mingzhu; Chang, Benkang; Hao, Guanghui; Guo, Jing; Wang, Honggang; Wang, Meishan

    2013-01-01

    In order to study the activation process of Ga 1−x Al x N photocathodes theoretically, models of Cs adsorption on Ga(Mg) 0.75 Al 0.25 N (0 0 0 1) surface are built, then the atomic structure, electronic structure, adsorption energy, work function, dipole moment and optical properties of the models are calculated. All calculations are carried out using Cambridge Serial Total Energy Package (CASTEP) based on first principle. Results show that Cs adsorption on Mg doping Ga 1−x Al x N (0 0 0 1) surface can reduce work function of the surface, and the favorite adsorption site is on the top of p-type impurity. Cs adsorption on p-type Ga 1−x Al x N (0 0 0 1) surface can produce the structure of p-type bulk with n-type surface, which is helpful to surface band bend downward and decrease electron affinity seriously. The absorption coefficient of Cs adsorption system is less than that of the clean surface. Theoretical study of Cs adsorption on Ga 1−x Al x N (0 0 0 1) surface can help to improve activation technology of Ga 1−x Al x N photocathodes.

  14. A first principles study on the electronic origins of silver segregation at the Ag-Au (111) surface

    Science.gov (United States)

    Hoppe, Sandra; Müller, Stefan

    2017-12-01

    The special electronic structure of gold gives rise to many interesting phenomena, such as its color. The surface segregation of the silver-gold system has been the subject of numerous experimental and theoretical studies, yielding conflicting results ranging from strong Ag surface enrichment to Au surface segregation. Via a combined approach of density functional theory (DFT) and statistical physics, we have analyzed the segregation at the Ag-Au (111) surface with different Ag bulk concentrations. Interestingly, we observe a moderate Au surface segregation, which is due to a charge transfer from the less electronegative Ag to Au. Canonical Monte Carlo simulations suggest that the calculated concentration profile with a Au-enriched surface layer remains stable up to higher temperatures. However, the presence of adsorbed oxygen reverses the segregation behavior and leads to strong Ag enrichment of the surface layer.

  15. Equivalent Dynamic Models.

    Science.gov (United States)

    Molenaar, Peter C M

    2017-01-01

    Equivalences of two classes of dynamic models for weakly stationary multivariate time series are discussed: dynamic factor models and autoregressive models. It is shown that exploratory dynamic factor models can be rotated, yielding an infinite set of equivalent solutions for any observed series. It also is shown that dynamic factor models with lagged factor loadings are not equivalent to the currently popular state-space models, and that restriction of attention to the latter type of models may yield invalid results. The known equivalent vector autoregressive model types, standard and structural, are given a new interpretation in which they are conceived of as the extremes of an innovating type of hybrid vector autoregressive models. It is shown that consideration of hybrid models solves many problems, in particular with Granger causality testing.

  16. Limbal Fibroblasts Maintain Normal Phenotype in 3D RAFT Tissue Equivalents Suggesting Potential for Safe Clinical Use in Treatment of Ocular Surface Failure.

    Science.gov (United States)

    Massie, Isobel; Dale, Sarah B; Daniels, Julie T

    2015-06-01

    Limbal epithelial stem cell deficiency can cause blindness, but transplantation of these cells on a carrier such as human amniotic membrane can restore vision. Unfortunately, clinical graft manufacture using amnion can be inconsistent. Therefore, we have developed an alternative substrate, Real Architecture for 3D Tissue (RAFT), which supports human limbal epithelial cells (hLE) expansion. Epithelial organization is improved when human limbal fibroblasts (hLF) are incorporated into RAFT tissue equivalent (TE). However, hLF have the potential to transdifferentiate into a pro-scarring cell type, which would be incompatible with therapeutic transplantation. The aim of this work was to assess the scarring phenotype of hLF in RAFT TEs in hLE+ and hLE- RAFT TEs and in nonairlifted and airlifted RAFT TEs. Diseased fibroblasts (dFib) isolated from the fibrotic conjunctivae of ocular mucous membrane pemphigoid (Oc-MMP) patients were used as a pro-scarring positive control against which hLF were compared using surrogate scarring parameters: matrix metalloproteinase (MMP) activity, de novo collagen synthesis, α-smooth muscle actin (α-SMA) expression, and transforming growth factor-β (TGF-β) secretion. Normal hLF and dFib maintained different phenotypes in RAFT TE. MMP-2 and -9 activity, de novo collagen synthesis, and α-SMA expression were all increased in dFib cf. normal hLF RAFT TEs, although TGF-β1 secretion did not differ between normal hLF and dFib RAFT TEs. Normal hLF do not progress toward a scarring-like phenotype during culture in RAFT TEs and, therefore, may be safe to include in therapeutic RAFT TE, where they can support hLE, although in vivo work is required to confirm this. dFib RAFT TEs (used in this study as a positive control) may be useful toward the development of an ex vivo disease model of Oc-MMP.

  17. First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions

    DEFF Research Database (Denmark)

    Saadi, Souheil; Hinnemann, Berit; Appel, Charlotte C.

    2011-01-01

    We investigate the structure and surface composition of the γ′-Ni3Al(111) and β-NiAl(110) alloy surfaces at conditions relevant for metal dusting corrosion related to catalytic steam reforming of natural gas. In regular service as protective coatings, nickel–aluminum alloys are protected...... by an oxide scale, but in case of oxide scale spallation, the alloy surface may be directly exposed to the reactive gas environment and vulnerable to metal dusting. By means of density functional theory and thermochemical calculations for both the Ni3Al and NiAl surfaces, the conditions under which CO and OH...... adsorption is to be expected and under which it is inhibited, are mapped out. Because CO and OH are regarded as precursors for nucleating graphite or oxide on the surfaces, phase diagrams for the surfaces provide a simple description of their stability. Specifically, this study shows how the CO and OH...

  18. First principles investigation of the activity of thin film Pt, Pd and Au surface alloys for oxygen reduction

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Hansen, Heine Anton; Rossmeisl, Jan

    2015-01-01

    Further advances in fuel cell technologies are hampered by kinetic limitations associated with the sluggish cathodic oxygen reduction reaction. We have investigated a range of different formulations of binary and ternary Pt, Pd and Au thin films as electrocatalysts for oxygen reduction. The most...... active binary thin films are near-surface alloys of Pt with subsurface Pd and certain PdAu and PtAu thin films with surface and/or subsurface Au. The most active ternary thin films are with pure metal Pt or Pd skins with some degree of Au in the surface and/or subsurface layer and the near-surface alloys...

  19. First principles-based adsorption comparison of group IV elements (C, Si, Ge, and Sn) on Au(111)/Ag(111) surface

    International Nuclear Information System (INIS)

    Chakraborty, Sudip; Rajesh, Ch.

    2012-01-01

    We have reported a first-principle investigation of the structural properties of monomer and dimer for group IV elements (C, Si, Ge, and Sn) adsorbed on the Au(111) and Ag(111) surfaces. The calculations were performed by means of a plane wave based pseudopotential method under the framework of density functional theory. The results reveal the preference of adatom to be adsorbed on the hexagonal closed packed site of the metal (111) surfaces with strong binding energy. The structures introduce interlayer forces in the adsorbate. The strong bonding with the surface atoms is a result of p–d hybridization. The adsorption energy follows a sequence as one goes down in the group IV elements which imply that the interaction of the group IV elements with Au/Ag is decreasing as the atomic number increases.

  20. A First Principles Study of H2 Adsorption on LaNiO3(001 Surfaces

    Directory of Open Access Journals (Sweden)

    Changchang Pan

    2017-01-01

    Full Text Available The adsorption of H2 on LaNiO3 was investigated using density functional theory (DFT calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO3(001/H2 systems were calculated and indicated through the calculated surface energy that the (001 surface was the most stable surface. By looking at optimized structure, adsorption energy and dissociation energy, we found that there were three types of adsorption on the surface. First, H2 molecules completely dissociate and then tend to bind with the O atoms, forming two –OH bonds. Second, H2 molecules partially dissociate with the H atoms bonding to the same O atom to form one H2O molecule. These two types are chemical adsorption modes; however, the physical adsorption of H2 molecules can also occur. When analyzing the electron structure of the H2O molecule formed by the partial dissociation of the H2 molecule and the surface O atom, we found that the interaction between H2O and the (001 surface was weaker, thus, H2O was easier to separate from the surface to create an O vacancy. On the (001 surface, a supercell was constructed to accurately study the most stable adsorption site. The results from analyses of the charge population; electron localization function; and density of the states indicated that the dissociated H and O atoms form a typical covalent bond and that the interaction between the H2 molecule and surface is mainly due to the overlap-hybridization among the H 1s, O 2s, and O 2p states. Therefore, the conductivity of LaNiO3(001/H2 is stronger after adsorption and furthermore, the conductivity of the LaNiO3 surface is better than that of the LaFeO3 surface.

  1. A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface

    Energy Technology Data Exchange (ETDEWEB)

    Erikat, I. A., E-mail: ihsanas@yahoo.com [Department of Physics, Jerash University, Jerash-26150 (Jordan); Hamad, B. A. [Department of Physics, The University of Jordan, Amman-11942 (Jordan)

    2013-11-07

    We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir–C and Ir–Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule.

  2. A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface

    Science.gov (United States)

    Erikat, I. A.; Hamad, B. A.

    2013-11-01

    We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir-C and Ir-Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule.

  3. A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface

    International Nuclear Information System (INIS)

    Erikat, I. A.; Hamad, B. A.

    2013-01-01

    We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir–C and Ir–Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule

  4. First-principles study of size-, surface- and mechanical strain-dependent electronic properties of wurtzite and zinc-blende InSb nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yong [School of Mathematics, Physics and Energy Engineering, Hunan Institute of Technology, Hengyang 421002 (China); Xie, Zhong-Xiang, E-mail: xiezxhu@163.com [School of Mathematics, Physics and Energy Engineering, Hunan Institute of Technology, Hengyang 421002 (China); Yu, Xia; Wang, Hai-Bin; Deng, Yuan-Xiang [School of Mathematics, Physics and Energy Engineering, Hunan Institute of Technology, Hengyang 421002 (China); Ning, Feng, E-mail: fning@gxtc.edu.cn [College of Physics and Electronic Engineering, Guangxi Teachers Education University, Nanning 530001 (China)

    2016-08-06

    Using first-principle calculations with density functional theory, we investigated the modification of electronic properties in zinc-blende (ZB) and wurtzite (WZ) InSb nanowires (NWs) grown along the [111] and [0001] directions for different size, different surface coverage and different mechanical strain. The results show that before the surface passivation, ZBNWs and WZNWs exhibit the metallic character and the semiconductor character, respectively. WZNWs show a crossover from a direct to an indirect as diameter decreases. After the surface passivation, both ZBNWs and WZNWs are found to be direct-gap character. The electronic band structure shows a significant response to changes in surface passivation with pseudo hydrogen and halogen. The band structure with mechanical strain is strongly dependent on the crystal orientation and the NW diameter. In ZBNWs, compressive strain induces the indirect band gap character, whereas tensile strain can not form it. WZNWs have various strain dependence in that both compressive and tensile strain make InSb show a direct band gap character. A brief analysis of these results is given. - Highlights: • InSb nanowires with different surfaces can show the different band structures. • Band gap magnitude of InSb nanowires depends on the suppression of surface states. • Different types of mechanical strains show the different effect on the band structure of the InSb nanowires.

  5. First-principles investigations of electronic and magnetic properties of SrTiO3 (001) surfaces with adsorbed ethanol and acetone molecules

    Science.gov (United States)

    Adeagbo, Waheed A.; Fischer, Guntram; Hergert, Wolfram

    2011-05-01

    First-principles methods based on density functional theory are used to investigate the electronic and magnetic properties of molecular interaction of the TiO2 terminated SrTiO3 (100) surface with ethanol or acetone. Both the perfect surface and the surface with an oxygen or a titanium vacancy in the top layer are considered. Ethanol and acetone are preferentially adsorbed molecularly via their respective oxygen atom on top of the Ti atom on the perfect surface. In case of an oxygen vacancy the adsorption of ethanol or acetone occurs directly on top of the vacancy and does not significantly affect the magnetism caused by the vacancy. In the case of a titanium vacancy both adsorbates occupy positions above Ti atoms. During this adsorption process the ethanol molecule dissociates into a CH3CO radical and three hydrogen atoms. The latter form hydroxide bonds with three of the four dangling oxygen bonds around the Ti vacancy and any magnetic moment induced by the Ti vacancy is annihilated. Thus the ethanol and acetone have a different impact on the surface magnetism of the SrTiO3 (100) surface.

  6. First-principles investigation of the electronic and Li-ion diffusion properties of LiFePO4 by sulfur surface modification

    International Nuclear Information System (INIS)

    Xu, Guigui; Zhong, Kehua; Zhang, Jian-Min; Huang, Zhigao

    2014-01-01

    We present a first-principles calculation for the electronic and Li-ion diffusion properties of the LiFePO 4 (010) surface modified by sulfur. The calculated formation energy indicates that the sulfur adsorption on the (010) surface of the LiFePO 4 is energetically favored. Sulfur is found to form Fe-S bond with iron. A much narrower band gap (0.67 eV) of the sulfur surface-modified LiFePO 4 [S-LiFePO 4 (010)] is obtained, indicating the better electronic conductive properties. By the nudged elastic band method, our calculations show that the activation energy of Li ions diffusion along the one-dimensional channel on the surface can be effectively reduced by sulfur surface modification. In addition, the surface diffusion coefficient of S-LiFePO 4 (010) is estimated to be about 10 −11 (cm 2 /s) at room temperature, which implies that sulfur modification will give rise to a higher Li ion carrier mobility and enhanced electrochemical performance

  7. First principles investigation of the activity of thin film Pt, Pd and Au surface alloys for oxygen reduction

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Hansen, Heine Anton; Rossmeisl, Jan

    2015-01-01

    driving force for surface segregation, diffusion to defects or surface self-assembling. On the basis of stability and activity analysis we conclude that the near surface alloy of Pd in Pt and some PdAu binary and PtPdAu ternary thin films with a controlled amount of Au are the best catalysts for oxygen......Further advances in fuel cell technologies are hampered by kinetic limitations associated with the sluggish cathodic oxygen reduction reaction. We have investigated a range of different formulations of binary and ternary Pt, Pd and Au thin films as electrocatalysts for oxygen reduction. The most...... active binary thin films are near-surface alloys of Pt with subsurface Pd and certain PdAu and PtAu thin films with surface and/or subsurface Au. The most active ternary thin films are with pure metal Pt or Pd skins with some degree of Au in the surface and/or subsurface layer and the near-surface alloys...

  8. Adsorption of arginine, glycine and aspartic acid on Mg and Mg-based alloy surfaces: A first-principles study

    Science.gov (United States)

    Fang, Zhe; Wang, Jianfeng; Yang, Xiaofan; Sun, Qiang; Jia, Yu; Liu, Hairong; Xi, Tingfei; Guan, Shaokang

    2017-07-01

    Studying the adsorption behaviors of biomolecules on the surface of Mg and Mg-based alloy has a fundamental and important role for related applications in biotechnology. In the present work, we systematically investigate and compare the adsorption properties of three typical amino acids, i.e., Arg (arginine), Gly (glycine) and Asp (aspartic acid), which form RGD tripeptide, on the Mg (0 0 0 1) surface with various doping (Zn, Y, and Nd), and aim to realize proper binding between biomolecules and Mg and Mg-based biomedical materials. Our results show that flat adsorption configurations of the functional groups binding to the surfaces are favored in energy for all the three selected amino acids. In specific, for the amino acids adsorped on clean Mg (0 0 0 1) surface, the adsorption energy (Eads) of Arg is found to be -1.67 eV for the most stable configuration, with amino and guanidyl groups binding with the surface. However, Gly (Asp) is found to binding with the surface through amino and carboxyl groups, with a -1.16 eV (-1.15 eV) binding energy. On the 2% Zn doped Mg (0 0 0 1) alloy surface (Mg-Zn (2%)), the Eads are significantly increased to be -1.91 eV, -1.32 eV and -1.35 eV for Arg, Gly and Asp, respectively. While the Mg-Y (1%) and Mg-Nd (1%) slightly weaken the adsorption of three amino acids. Moreover, we have performed detail discussions of the binding properties between amino acids and surfaces by projected density of states (PDOS) combined with charge transfer analyses. Our studies provide a comprehensive understanding on the interactions between amino acids and Mg and Mg-based alloy surfaces, with respect to facilitate the applications of Mg and Mg-based biomedical alloys in biosensing, drug delivery, biomolecule coating and other fields in biotechnology.

  9. Establishing Substantial Equivalence: Transcriptomics

    Science.gov (United States)

    Baudo, María Marcela; Powers, Stephen J.; Mitchell, Rowan A. C.; Shewry, Peter R.

    Regulatory authorities in Western Europe require transgenic crops to be substantially equivalent to conventionally bred forms if they are to be approved for commercial production. One way to establish substantial equivalence is to compare the transcript profiles of developing grain and other tissues of transgenic and conventionally bred lines, in order to identify any unintended effects of the transformation process. We present detailed protocols for transcriptomic comparisons of developing wheat grain and leaf material, and illustrate their use by reference to our own studies of lines transformed to express additional gluten protein genes controlled by their own endosperm-specific promoters. The results show that the transgenes present in these lines (which included those encoding marker genes) did not have any significant unpredicted effects on the expression of endogenous genes and that the transgenic plants were therefore substantially equivalent to the corresponding parental lines.

  10. Bernoulli's Principle

    Science.gov (United States)

    Hewitt, Paul G.

    2004-01-01

    Some teachers have difficulty understanding Bernoulli's principle particularly when the principle is applied to the aerodynamic lift. Some teachers favor using Newton's laws instead of Bernoulli's principle to explain the physics behind lift. Some also consider Bernoulli's principle too difficult to explain to students and avoid teaching it…

  11. The Principle of General Tovariance

    Science.gov (United States)

    Heunen, C.; Landsman, N. P.; Spitters, B.

    2008-06-01

    We tentatively propose two guiding principles for the construction of theories of physics, which should be satisfied by a possible future theory of quantum gravity. These principles are inspired by those that led Einstein to his theory of general relativity, viz. his principle of general covariance and his equivalence principle, as well as by the two mysterious dogmas of Bohr's interpretation of quantum mechanics, i.e. his doctrine of classical concepts and his principle of complementarity. An appropriate mathematical language for combining these ideas is topos theory, a framework earlier proposed for physics by Isham and collaborators. Our principle of general tovariance states that any mathematical structure appearing in the laws of physics must be definable in an arbitrary topos (with natural numbers object) and must be preserved under so-called geometric morphisms. This principle identifies geometric logic as the mathematical language of physics and restricts the constructions and theorems to those valid in intuitionism: neither Aristotle's principle of the excluded third nor Zermelo's Axiom of Choice may be invoked. Subsequently, our equivalence principle states that any algebra of observables (initially defined in the topos Sets) is empirically equivalent to a commutative one in some other topos.

  12. First-principles study of the (0001)-MgB2 surface finished in Mg and B

    International Nuclear Information System (INIS)

    Segura, Sully; Martínez, Jairo Arbey Rodríguez; Moreno-Armenta, María Guadalupe

    2014-01-01

    We present a study based on Density Functional Theory (DFT) of the volume and two surfaces (0001) of MgB 2 , one of them terminated in Mg and the other one terminated in B. Each one of the surface was relaxed and their electronic properties were determined. From calculation of the enthalpy of formation we found that the Mg-terminated surface is energetically favored. The bands seem to present a formation similar to the Dirac's cone as that are presented in graphene, but in MgB 2 is above of the Fermi level. In the three cases, volume and the two surfaces, the behaviour is boron-metallic, because there are strong presence of B orbital's in the neighborhood of the Ferm level

  13. A first principles kinetic Monte Carlo investigation of the adsorption and mobility of gadolinium on the (100) surface of tungsten

    International Nuclear Information System (INIS)

    Samin, Adib J.; Zhang, Jinsuo

    2017-01-01

    An accurate characterization of lanthanide adsorption and mobility on tungsten surfaces is important for pyroprocessing. In the present study, the adsorption and diffusion of gadolinium on the (100) surface of tungsten was investigated. It was found that the hollow sites were the most energetically favorable for the adsorption. It was further observed that a magnetic moment was induced following the adsorption of gadolinium on the tungsten surface and that the system with adsorbed hollow sites had the largest magnetization. A pathway for the surface diffusion of gadolinium was determined to occur by hopping between the nearest neighbor hollow sites via the bridge site and the activation energy for the hop was calculated to be 0.75 eV. The surface diffusion process was further assessed using two distinct kinetic Monte Carlo models; one that accounted for lateral adsorbate interactions up to the second nearest neighbor and one that did not account for such interatomic interactions in the adlayer. When the lateral interactions were included in the simulations, the diffusivity was observed to have a strong dependence on coverage (for the coverage values being studied). The effects of lateral interactions were further observed in a one-dimensional simulation of the diffusion equation where the asymmetry in the surface coverage profile upon its approach to a steady state distribution was clear in comparison with the simulations which did not account for those interactions.

  14. A first principles kinetic Monte Carlo investigation of the adsorption and mobility of gadolinium on the (100) surface of tungsten

    Energy Technology Data Exchange (ETDEWEB)

    Samin, Adib J., E-mail: samin.2@osu.edu; Zhang, Jinsuo

    2017-05-15

    An accurate characterization of lanthanide adsorption and mobility on tungsten surfaces is important for pyroprocessing. In the present study, the adsorption and diffusion of gadolinium on the (100) surface of tungsten was investigated. It was found that the hollow sites were the most energetically favorable for the adsorption. It was further observed that a magnetic moment was induced following the adsorption of gadolinium on the tungsten surface and that the system with adsorbed hollow sites had the largest magnetization. A pathway for the surface diffusion of gadolinium was determined to occur by hopping between the nearest neighbor hollow sites via the bridge site and the activation energy for the hop was calculated to be 0.75 eV. The surface diffusion process was further assessed using two distinct kinetic Monte Carlo models; one that accounted for lateral adsorbate interactions up to the second nearest neighbor and one that did not account for such interatomic interactions in the adlayer. When the lateral interactions were included in the simulations, the diffusivity was observed to have a strong dependence on coverage (for the coverage values being studied). The effects of lateral interactions were further observed in a one-dimensional simulation of the diffusion equation where the asymmetry in the surface coverage profile upon its approach to a steady state distribution was clear in comparison with the simulations which did not account for those interactions.

  15. A first principles study of the adsorption and dissociation of CO2 on the δ-Pu (111) surface

    International Nuclear Information System (INIS)

    Atta-Fynn, R.; Raya, A.K.

    2009-01-01

    A complete understanding of the nature of the 5f electrons has been and continues to be a major scientific problem in condensed matter physics. Bulk and surface electronic structure studies of the actinides as also atomic and molecular adsorptions on the actinide surfaces provide a path towards this understanding. In this work, ab initio calculations within the framework of density functional theory have been used to study the adsorption of molecular CO 2 and the corresponding partially dissociated (CO+O) and completely dissociated (C+O+O) products on the δ-Pu (111) surface. The completely dissociated C+O+O configurations exhibit the strongest binding with the surface (7.92 eV), followed by partially dissociated products CO+O (5.08 eV), with molecular CO 2 adsorption having the lowest binding energies (2.35 eV). For all initial vertically upright orientations, the CO 2 molecule physi-sorbs or do not bind to the surface and the geometry and orientation do not change. For all initial flat lying orientations chemisorption occurs, with the final state corresponding to a bent CO 2 molecule with bond angles of 117-130 degrees and the elongation of the CO bond. For CO+O co-adsorption, the stable configurations corresponded to CO dipole moment orientations of 100-172 degrees with respect to the surface normal and the elongation of the CO bond. The most stable chemisorption cases correspond to anomalously large rumpling of the top Pu layer. The interactions of the CO 2 and CO with the Pu surface have been analyzed using the energy density of states and difference charge density distributions. The nature and the behavior of the 5f electrons have also been discussed in detail in the context of this study. (authors)

  16. Radioactive waste equivalence

    International Nuclear Information System (INIS)

    Orlowski, S.; Schaller, K.H.

    1990-01-01

    The report reviews, for the Member States of the European Community, possible situations in which an equivalence concept for radioactive waste may be used, analyses the various factors involved, and suggests guidelines for the implementation of such a concept. Only safety and technical aspects are covered. Other aspects such as commercial ones are excluded. Situations where the need for an equivalence concept has been identified are processes where impurities are added as a consequence of the treatment and conditioning process, the substitution of wastes from similar waste streams due to the treatment process, and exchange of waste belonging to different waste categories. The analysis of factors involved and possible ways for equivalence evaluation, taking into account in particular the chemical, physical and radiological characteristics of the waste package, and the potential risks of the waste form, shows that no simple all-encompassing equivalence formula may be derived. Consequently, a step-by-step approach is suggested, which avoids complex evaluations in the case of simple exchanges

  17. Equivalent Colorings with "Maple"

    Science.gov (United States)

    Cecil, David R.; Wang, Rongdong

    2005-01-01

    Many counting problems can be modeled as "colorings" and solved by considering symmetries and Polya's cycle index polynomial. This paper presents a "Maple 7" program link http://users.tamuk.edu/kfdrc00/ that, given Polya's cycle index polynomial, determines all possible associated colorings and their partitioning into equivalence classes. These…

  18. Correspondences. Equivalence relations

    International Nuclear Information System (INIS)

    Bouligand, G.M.

    1978-03-01

    We comment on sections paragraph 3 'Correspondences' and paragraph 6 'Equivalence Relations' in chapter II of 'Elements de mathematique' by N. Bourbaki in order to simplify their comprehension. Paragraph 3 exposes the ideas of a graph, correspondence and map or of function, and their composition laws. We draw attention to the following points: 1) Adopting the convention of writting from left to right, the composition law for two correspondences (A,F,B), (U,G,V) of graphs F, G is written in full generality (A,F,B)o(U,G,V) = (A,FoG,V). It is not therefore assumed that the co-domain B of the first correspondence is identical to the domain U of the second (EII.13 D.7), (1970). 2) The axiom of choice consists of creating the Hilbert terms from the only relations admitting a graph. 3) The statement of the existence theorem of a function h such that f = goh, where f and g are two given maps having the same domain (of definition), is completed if h is more precisely an injection. Paragraph 6 considers the generalisation of equality: First, by 'the equivalence relation associated with a map f of a set E identical to (x is a member of the set E and y is a member of the set E and x:f = y:f). Consequently, every relation R(x,y) which is equivalent to this is an equivalence relation in E (symmetrical, transitive, reflexive); then R admits a graph included in E x E, etc. Secondly, by means of the Hilbert term of a relation R submitted to the equivalence. In this last case, if R(x,y) is separately collectivizing in x and y, theta(x) is not the class of objects equivalent to x for R (EII.47.9), (1970). The interest of bringing together these two subjects, apart from this logical order, resides also in the fact that the theorem mentioned in 3) can be expressed by means of the equivalence relations associated with the functions f and g. The solutions of the examples proposed reveal their simplicity [fr

  19. The Impact of Iron Adsorption on the Electronic and Photocatalytic Properties of the Zinc Oxide (0001 Surface: A First-Principles Study

    Directory of Open Access Journals (Sweden)

    Jingsi Cheng

    2018-03-01

    Full Text Available The structural stability, electronic structure, and optical properties of an iron-adsorbed ZnO (0001 surface with three high-symmetry adsorption sites are investigated with first-principle calculations on the basis of density functional theory and the Hubbard-U method. It is found that the iron adatom in the H3 adsorption site of ZnO (0001 surface has the lowest adsorption energy of −5.665 eV compared with T4 and Top sites. For the Top site, compared with the pristine ZnO (0001 surface, the absorption peak located at 1.17 eV has a red shift, and the elevation of the absorption coefficient is more pronounced in the visible-light region, because the Fe-related levels are introduced in the forbidden band and near the Fermi level. The electrostatic potential computation reveals that the work function of the ZnO (0001 surface is significantly decreased from 2.340 to 1.768 eV when iron is adsorbed on the Top site. Furthermore, the degradation mechanism based on the band structure is analyzed. It can be concluded that the adsorption of iron will promote the separation of photoinduced carriers, thus improving the photocatalytic activity of ZnO (0001 surface. Our study benefits research on the photocatalytic activity of ZnO and the utilization rate of solar energy.

  20. The Impact of Iron Adsorption on the Electronic and Photocatalytic Properties of the Zinc Oxide (0001) Surface: A First-Principles Study.

    Science.gov (United States)

    Cheng, Jingsi; Wang, Ping; Hua, Chao; Yang, Yintang; Zhang, Zhiyong

    2018-03-12

    The structural stability, electronic structure, and optical properties of an iron-adsorbed ZnO (0001) surface with three high-symmetry adsorption sites are investigated with first-principle calculations on the basis of density functional theory and the Hubbard-U method. It is found that the iron adatom in the H₃ adsorption site of ZnO (0001) surface has the lowest adsorption energy of -5.665 eV compared with T₄ and Top sites. For the Top site, compared with the pristine ZnO (0001) surface, the absorption peak located at 1.17 eV has a red shift, and the elevation of the absorption coefficient is more pronounced in the visible-light region, because the Fe-related levels are introduced in the forbidden band and near the Fermi level. The electrostatic potential computation reveals that the work function of the ZnO (0001) surface is significantly decreased from 2.340 to 1.768 eV when iron is adsorbed on the Top site. Furthermore, the degradation mechanism based on the band structure is analyzed. It can be concluded that the adsorption of iron will promote the separation of photoinduced carriers, thus improving the photocatalytic activity of ZnO (0001) surface. Our study benefits research on the photocatalytic activity of ZnO and the utilization rate of solar energy.

  1. First-principles study on the interaction of nitrogen atom with α–uranium: From surface adsorption to bulk diffusion

    International Nuclear Information System (INIS)

    Su, Qiulei; Deng, Huiqiu; Xiao, Shifang; Li, Xiaofan; Hu, Wangyu; Ao, Bingyun; Chen, Piheng

    2014-01-01

    Experimental studies of nitriding on uranium surfaces show that the modified layers provide considerable protection against air corrosion. The bimodal distribution of nitrogen is affected by both its implantation and diffusion, and the diffusion of nitrogen during implantation is also governed by vacancy trapping. In the present paper, nitrogen adsorption, absorption, diffusion, and vacancy trapping on the surface of and in the bulk of α–uranium are studied with a first-principles density functional theory approach and the climbing image nudged elastic band method. The calculated results indicate that, regardless of the nitrogen coverage, a nitrogen atom prefers to reside at the hollow1 site and octahedral (Oct) site on and below the surface, respectively. The lowest energy barriers for on-surface and penetration diffusion occur at a coverage of 1/2 monolayer. A nitrogen atom prefers to occupy the Oct site in bulk α–uranium. High energy barriers are observed during the diffusion between neighboring Oct sites. A vacancy can capture its nearby interstitial nitrogen atom with a low energy barrier, providing a significant attractive nitrogen-vacancy interaction at the trapping center site. This study provides a reference for understanding the nitriding process on uranium surfaces

  2. First-principles study on the thermodynamic stability, magnetism, and half-metallicity of full-Heusler alloy Ti{sub 2}FeGe (001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Yan; Zhang, Jian-Min, E-mail: jmzhang@snnu.edu.cn

    2017-05-10

    For the Ti{sub 2}FeGe Heusler alloy, the surface stability, electronic and magnetic properties of the various (001) surfaces have been studied by using first-principles calculations. The TiGe termination is the most stable one while the GeGe* termination is the most unstable one. Both the density of states (DOS) and atomic magnetic moments (AMMs) of the central layers are similar to the corresponding bulk characters due to no influence of surface effect as we expected. The TiGe termination has the highest spin polarization 96.67%, followed by the TiFe (67.17%), GeGe* (66.51%) and FeFe* terminations (62.02%). The TiTi* terminations has the lowest spin polarization 61.31%. The magnetic moments for atoms on the surfaces and subsurfaces of these terminations are different from the bulk case. - Highlights: • TiGe termination is the most stable while GeGe* termination is the most unstable. • TiGe termination has the highest spin polarization followed by TiFe, GeGe*, FeFe* and TiTi*. • Atomic magnetic moments at the (001) surfaces are greatly different from the bulk values.

  3. First principles calculations on the influence of solute elements and chlorine adsorption on the anodic corrosion behavior of Mg (0001) surface

    Science.gov (United States)

    Luo, Zhe; Zhu, Hong; Ying, Tao; Li, Dejiang; Zeng, Xiaoqin

    2018-06-01

    The influences of solute atoms (Li, Al, Mn, Zn, Fe, Ni, Cu, Y, Zr) and Cl adsorption on the anodic corrosion performance on Mg (0001) surface have been investigated based on first-principles calculations, which might be useful for the design of corrosion-resistant Mg alloys. Work function and local electrode potential shift are chosen as descriptors since they quantify the barrier for charge transfer and anodic stability. We found that at 25% surface doping rate, Y decreased the work function of Mg, while the impact of remaining doping elements on the work function of Mg was trivial due to the small surface dipole moment change. The adsorption of Cl destabilized the Mg atoms at surface by weakening the bonding between surface Mg atoms. We find that a stronger hybridization of d orbits of alloying elements (e.g. Zr) with the orbits of Mg can greatly increase the local electrode potential,which even overbalances the negative effect introduced by Cl adsorbates and hence improves the corrosion resistance of Mg alloys.

  4. Influence of processing medium on frictional wear properties of ball bearing steel prepared by laser surface melting coupled with bionic principles

    International Nuclear Information System (INIS)

    Zhou Hong; Wang Chengtao; Guo Qingchun; Yu Jiaxiang; Wang Mingxing; Liao Xunlong; Zhao Yu; Ren Luquan

    2010-01-01

    Coupling with bionic principles, an attempt to improve the wear resistance of ball bearing steel (GCr15) with biomimetic units on the surface was made using a pulsed Nd: YAG laser. Air and water film was employed as processing medium, respectively. The microstructures of biomimeitc units were examined by scanning electron microscope and X-ray diffraction was used to describe the microstructure and identify the phases as functions of different mediums as well as water film with different thicknesses. The results indicated that the microstructure zones in the biomimetic specimens processed with water film were more refined and had better wear resistance increased by 55.8% in comparison with that processed in air; a significant improvement in microhardness was achieved by laser surface melting. The application of water film provided considerable microstructural changes and much more regular grain shape in biomimetic units, which played a key role in improving the wear resistance of ball bearing steel.

  5. Heating of roads. Heat consumption and heat output as a function of climate, construction, demands on surface conditions and principle of heat supply. Uppvaermning av vaegar

    Energy Technology Data Exchange (ETDEWEB)

    Magnusson, R

    1977-01-01

    In this work analytical formulas for calculation of temperatures in a heated roadbed are given. The heat flux from a heated surface has been studied. The methods for snowclearence on different types of roads have been investigated. The construction work has been studied. The analytical formulas have been evaluated by comparison between calculated temperatures and temperatures measured in field and laboratory. The heat transfer coefficients in those formulas have been developed empirically by tests in laboratory and field. Surfaces with different types of traffic are divided into three classes according to the demands for snow removal. The construction work has been divided into cost elements. This has given a basis for calculating the economic effects of alternative designs. By this work has been developed a method useful on one hand for calculation of the optimum principle of regulation of the supply of heat and on the other hand for the design of the heat installations in the road.

  6. The effects of surface bond relaxation on electronic structure of Sb{sub 2}Te{sub 3} nano-films by first-principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Li, C., E-mail: canli1983@gmail.com; Zhao, Y. F.; Fu, C. X.; Gong, Y. Y. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); Chi, B. Q. [College of Modem Science and Technology, Jiliang University, Hangzhou, 310018 (China); Sun, C. Q. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); School of Electrical and Electronic Engineering, Nanyang Technological University, 639798 (Singapore)

    2014-10-15

    The effects of vertical compressive stress on Sb{sub 2}Te{sub 3} nano-films have been investigated by the first principles calculation, including stability, electronic structure, crystal structure, and bond order. It is found that the band gap of nano-film is sensitive to the stress in Sb{sub 2}Te{sub 3} nano-film and the critical thickness increases under compressive stress. The band gap and band order of Sb{sub 2}Te{sub 3} film has been affected collectively by the surface and internal crystal structures, the contraction ratio between surface bond length of nano-film and the corresponding bond length of bulk decides the band order of Sb{sub 2}Te{sub 3} film.

  7. Water-resistance of macromolecules adsorbed on CH3NH3PbI3 surfaces: A first-principles study

    Science.gov (United States)

    Chen, Po-Tuan; Yung, Tung-Yuan; Liu, Ting-Yu; Sher, Chin-Wei; Hayashi, Michitoshi

    2017-10-01

    Encapsulation within resin films is a promising approach for isolating perovskite materials from water. To gain fundamental insight into these systems, we performed first-principles calculations of macromolecule (polymerized siloxane; epoxy cured by phthalic anhydride; graphene sheet) coatings for the waterproofing of methylammonium lead iodide perovskite (MAPbI3) surfaces. Our calculations reveal that alternating attractive/resistant functional groups on the siloxane- or epoxy-modified MAPbI3 surfaces hinder the water diffusion process. Moreover, we examined a no-defect graphene sheet for its ability to isolate MAPbI3 from water molecules. The hydrophobicity of the graphene resulted in water molecules forming clusters, rather than dispersing, upon the sheet.

  8. First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

    International Nuclear Information System (INIS)

    Dominguez, A.; Lorke, M.; Rosa, A. L.; Frauenheim, Th.; Schoenhalz, A. L.; Dalpian, G. M.; Rocha, A. R.

    2014-01-01

    We report on density functional theory investigations of the electronic properties of monofunctional ligands adsorbed on ZnO-(1010) surfaces and ZnO nanowires using semi-local and hybrid exchange-correlation functionals. We consider three anchor groups, namely thiol, amino, and carboxyl groups. Our results indicate that neither the carboxyl nor the amino group modify the transport and conductivity properties of ZnO. In contrast, the modification of the ZnO surface and nanostructure with thiol leads to insertion of molecular states in the band gap, thus suggesting that functionalization with this moiety may customize the optical properties of ZnO nanomaterials.

  9. Accounting for the Effects of Surface BRDF on Satellite Cloud and Trace-Gas Retrievals: A New Approach Based on Geometry-Dependent Lambertian-Equivalent Reflectivity Applied to OMI Algorithms

    Science.gov (United States)

    Vasilkov, Alexander; Qin, Wenhan; Krotkov, Nickolay; Lamsal, Lok; Spurr, Robert; Haffner, David; Joiner, Joanna; Yang, Eun-Su; Marchenko, Sergey

    2017-01-01

    Most satellite nadir ultraviolet and visible cloud, aerosol, and trace-gas algorithms make use of climatological surface reflectivity databases. For example, cloud and NO2 retrievals for the Ozone Monitoring Instrument (OMI) use monthly gridded surface reflectivity climatologies that do not depend upon the observation geometry. In reality, reflection of incoming direct and diffuse solar light from land or ocean surfaces is sensitive to the sun-sensor geometry. This dependence is described by the bidirectional reflectance distribution function (BRDF). To account for the BRDF, we propose to use a new concept of geometry-dependent Lambertian equivalent reflectivity (LER). Implementation within the existing OMI cloud and NO2 retrieval infrastructure requires changes only to the input surface reflectivity database. The geometry-dependent LER is calculated using a vector radiative transfer model with high spatial resolution BRDF information from the Moderate Resolution Imaging Spectroradiometer (MODIS) over land and the Cox-Munk slope distribution over ocean with a contribution from water-leaving radiance. We compare the geometry-dependent and climatological LERs for two wavelengths, 354 and 466 nm, that are used in OMI cloud algorithms to derive cloud fractions. A detailed comparison of the cloud fractions and pressures derived with climatological and geometry-dependent LERs is carried out. Geometry-dependent LER and corresponding retrieved cloud products are then used as inputs to our OMI NO2 algorithm. We find that replacing the climatological OMI-based LERs with geometry-dependent LERs can increase NO2 vertical columns by up to 50% in highly polluted areas; the differences include both BRDF effects and biases between the MODIS and OMI-based surface reflectance data sets. Only minor changes to NO2 columns (within 5 %) are found over unpolluted and overcast areas.

  10. Accounting for the effects of surface BRDF on satellite cloud and trace-gas retrievals: a new approach based on geometry-dependent Lambertian equivalent reflectivity applied to OMI algorithms

    Science.gov (United States)

    Vasilkov, Alexander; Qin, Wenhan; Krotkov, Nickolay; Lamsal, Lok; Spurr, Robert; Haffner, David; Joiner, Joanna; Yang, Eun-Su; Marchenko, Sergey

    2017-01-01

    Most satellite nadir ultraviolet and visible cloud, aerosol, and trace-gas algorithms make use of climatological surface reflectivity databases. For example, cloud and NO2 retrievals for the Ozone Monitoring Instrument (OMI) use monthly gridded surface reflectivity climatologies that do not depend upon the observation geometry. In reality, reflection of incoming direct and diffuse solar light from land or ocean surfaces is sensitive to the sun-sensor geometry. This dependence is described by the bidirectional reflectance distribution function (BRDF). To account for the BRDF, we propose to use a new concept of geometry-dependent Lambertian equivalent reflectivity (LER). Implementation within the existing OMI cloud and NO2 retrieval infrastructure requires changes only to the input surface reflectivity database. The geometry-dependent LER is calculated using a vector radiative transfer model with high spatial resolution BRDF information from the Moderate Resolution Imaging Spectroradiometer (MODIS) over land and the Cox-Munk slope distribution over ocean with a contribution from water-leaving radiance. We compare the geometry-dependent and climatological LERs for two wavelengths, 354 and 466 nm, that are used in OMI cloud algorithms to derive cloud fractions. A detailed comparison of the cloud fractions and pressures derived with climatological and geometry-dependent LERs is carried out. Geometry-dependent LER and corresponding retrieved cloud products are then used as inputs to our OMI NO2 algorithm. We find that replacing the climatological OMI-based LERs with geometry-dependent LERs can increase NO2 vertical columns by up to 50 % in highly polluted areas; the differences include both BRDF effects and biases between the MODIS and OMI-based surface reflectance data sets. Only minor changes to NO2 columns (within 5 %) are found over unpolluted and overcast areas.

  11. First-principles study of the adsorption of methanol at the α-Al2O3(0001) surface

    International Nuclear Information System (INIS)

    Borck, Oeyvind; Schroeder, Elsebeth

    2006-01-01

    We present density functional theory calculations of methanol molecular adsorption at the (0001) surface of α-Al 2 O 3 , for methanol coverages of 1/4 to 1 monolayer (ML). Adsorption energies, adsorption-induced restructuring of the surface, and induced changes to the electronic structure are calculated. We find that methanol bonds with its O atom to Al atoms at the α-Al 2 O 3 (0001) surface with an adsorption energy of 1.23 eV at coverage 1/4 ML, decreasing with coverage to 1.03 eV at 1 ML coverage. From calculations of the relaxed adsorption geometry and the angular dependence of the total energy, we predict an orientation of the adsorbed methanol molecule that has the molecular COH plane tilted away from the surface normal. The adsorption of methanol significantly restructures α-Al 2 O 3 (0001), especially for the outermost Al layer. Upon adsorption a small charge transfer from the molecule to the substrate takes place

  12. First principles study of elemental mercury (Hg0) adsorption on low index CoMnO3 surfaces

    International Nuclear Information System (INIS)

    Ji, Wenchao; Su, Pingru; Tang, Qingli; Cheng, Zhiwen; Shen, Zhemin; Fan, Maohong

    2017-01-01

    Highlights: • Hg 0 adsorption on low index CoMnO 3 surface was predicted by DFT method. • Hg 0 is adsorbed on the CoMnO 3 surface with chemisorption interaction. • Hg 0 has highest adsorption energy on CoMnO 3 (1 0 0) surface with Hg-Mn mechanism. • The electron transfer of Hg 0 has positive relationship with adsorption energy. - Abstract: The density functional theory (DFT) is applied to predict elemental mercury (Hg 0 ) adsorption on CoMnO 3 surface for the first time. GGA/PBE functional were selected to determine the potential Hg 0 capture mechanisms. The results show that Hg 0 has good affinity with CoMnO 3 surfaces with chemical adsorption. The adsorption energy of Hg 0 -CoMnO 3 (1 0 0), Hg 0 -CoMnO 3 (1 0 1) and Hg 0 -CoMnO 3 (1 1 0) are −85.225, −72.305 and −70.729 kJ/mol, respectively. The Hg-Mn and Hg-Co mechanisms were revealed on low index surfaces. Hg 0 was oxidized to its valence state of 0.236 on Mn site in CoMnO 3 (1 0 0) surface. The Hg-Co interaction mechanism occurred on Hg 0 -CoMnO 3 (1 0 1) and Hg 0 -CoMnO 3 (1 1 0) with 0.209e − and 0.189e − transformation, respectively. The PDOS analysis shows that Hg-Mn interaction depends on the hybridization of Hg(s- and d-orbitals) and Mn (s-, p- and d- orbitals). However, Hg-Co interaction stems from s- and d- orbitals of Hg, which only overlapping with d- and p- orbital of Co. Both the adsorption energy and electronic structure analysis indicated that CoMnO 3 catalyst performed excellent in Hg 0 oxidation. Exposing CoMnO 3 (1 0 0) is most favorable in Hg 0 control, which provides theoretical instruction on certain crystal plane synthesis in experiment.

  13. Tuning the work function of VO_2(1 0 0) surface by Ag adsorption and incorporation: Insights from first-principles calculations

    International Nuclear Information System (INIS)

    Chen, Lanli; Wang, Xiaofang; Shi, Siqi; Cui, Yuanyuan; Luo, Hongjie; Gao, Yanfeng

    2016-01-01

    Graphical abstract: - Highlights: • After adsorption, there is a charge transfer from Ag to VO_2(1 0 0) surface, which thus increases the electron concentration in VO_2 thin film. • Ag adsorption on VO_2(1 0 0) surface process is an exothermic chemical process, and the adsorption system is stable. • The work function can be tuned by Ag adsorption on and incorporation into the VO_2(1 0 0) surface, which in turn regulates the phase transition temperature of VO_2. - Abstract: VO_2 is an attractive material for application to thermochromic optoelectronic devices such as smart windows, and Ag/VO_2 double-layered structure can effectively decrease the phase transition temperature (T_c) of VO_2 thin film, which is very important for practical application of VO_2. Previous works has shown that the decrease in phase transition temperature (T_c) seems to be relevant with the work function of VO_2 in Ag/VO_2 double-layered thin film, although the underlying mechanism of tuning its T_c by Ag incorporation and adsorption on the VO_2(1 0 0) surface has been rarely investigated. Our first-principles calculations reveal that the adsorption of Ag atoms on the VO_2(1 0 0) surface rather than incorporation of Ag exhibits a lower work function, which is ascribed to an integrated effect of charge transfer from Ag to VO_2(1 0 0) surface and enhanced surface dipole moment. The results suggest that the decrease in work function of VO_2 with Ag adsorption favors the reduction in T_c. The current findings are helpful to understand the fundamental mechanism for yielding high-efficiency VO_2-based optoelectronic devices.

  14. Tuning the work function of VO{sub 2}(1 0 0) surface by Ag adsorption and incorporation: Insights from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Lanli; Wang, Xiaofang [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Shi, Siqi, E-mail: sqshi@shu.edu.cn [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Materials Genome Institute, Shanghai University, Shanghai 200444 (China); Cui, Yuanyuan [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Luo, Hongjie [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Materials Genome Institute, Shanghai University, Shanghai 200444 (China); Gao, Yanfeng, E-mail: yfgao@shu.edu.cn [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China)

    2016-03-30

    Graphical abstract: - Highlights: • After adsorption, there is a charge transfer from Ag to VO{sub 2}(1 0 0) surface, which thus increases the electron concentration in VO{sub 2} thin film. • Ag adsorption on VO{sub 2}(1 0 0) surface process is an exothermic chemical process, and the adsorption system is stable. • The work function can be tuned by Ag adsorption on and incorporation into the VO{sub 2}(1 0 0) surface, which in turn regulates the phase transition temperature of VO{sub 2}. - Abstract: VO{sub 2} is an attractive material for application to thermochromic optoelectronic devices such as smart windows, and Ag/VO{sub 2} double-layered structure can effectively decrease the phase transition temperature (T{sub c}) of VO{sub 2} thin film, which is very important for practical application of VO{sub 2}. Previous works has shown that the decrease in phase transition temperature (T{sub c}) seems to be relevant with the work function of VO{sub 2} in Ag/VO{sub 2} double-layered thin film, although the underlying mechanism of tuning its T{sub c} by Ag incorporation and adsorption on the VO{sub 2}(1 0 0) surface has been rarely investigated. Our first-principles calculations reveal that the adsorption of Ag atoms on the VO{sub 2}(1 0 0) surface rather than incorporation of Ag exhibits a lower work function, which is ascribed to an integrated effect of charge transfer from Ag to VO{sub 2}(1 0 0) surface and enhanced surface dipole moment. The results suggest that the decrease in work function of VO{sub 2} with Ag adsorption favors the reduction in T{sub c}. The current findings are helpful to understand the fundamental mechanism for yielding high-efficiency VO{sub 2}-based optoelectronic devices.

  15. Mathematically equivalent hydraulic analogue for teaching the pharmcokinetics and pharmacodynamics of atracurium

    NARCIS (Netherlands)

    Nikkelen, A.L.J.M.; Meurs, van W.L.; Ohrn, M.A.K.

    1997-01-01

    We evaluated the mathematical equivalence between the two-compartment pharmacokinetic model of the neuromuscular blocking agent atracurium and a hydraulic analogue that includes harmacodynamic principles.

  16. Equivalent physical models and formulation of equivalent source layer in high-resolution EEG imaging

    International Nuclear Information System (INIS)

    Yao Dezhong; He Bin

    2003-01-01

    In high-resolution EEG imaging, both equivalent dipole layer (EDL) and equivalent charge layer (ECL) assumed to be located just above the cortical surface have been proposed as high-resolution imaging modalities or as intermediate steps to estimate the epicortical potential. Presented here are the equivalent physical models of these two equivalent source layers (ESL) which show that the strength of EDL is proportional to the surface potential of the layer when the outside of the layer is filled with an insulator, and that the strength of ECL is the normal current of the layer when the outside is filled with a perfect conductor. Based on these equivalent physical models, closed solutions of ECL and EDL corresponding to a dipole enclosed by a spherical layer are given. These results provide the theoretical basis of ESL applications in high-resolution EEG mapping

  17. Equivalent physical models and formulation of equivalent source layer in high-resolution EEG imaging

    Energy Technology Data Exchange (ETDEWEB)

    Yao Dezhong [School of Life Science and Technology, University of Electronic Science and Technology of China, Chengdu City, 610054, Sichuan Province (China); He Bin [The University of Illinois at Chicago, IL (United States)

    2003-11-07

    In high-resolution EEG imaging, both equivalent dipole layer (EDL) and equivalent charge layer (ECL) assumed to be located just above the cortical surface have been proposed as high-resolution imaging modalities or as intermediate steps to estimate the epicortical potential. Presented here are the equivalent physical models of these two equivalent source layers (ESL) which show that the strength of EDL is proportional to the surface potential of the layer when the outside of the layer is filled with an insulator, and that the strength of ECL is the normal current of the layer when the outside is filled with a perfect conductor. Based on these equivalent physical models, closed solutions of ECL and EDL corresponding to a dipole enclosed by a spherical layer are given. These results provide the theoretical basis of ESL applications in high-resolution EEG mapping.

  18. Nonextensive entropies derived from Gauss' principle

    International Nuclear Information System (INIS)

    Wada, Tatsuaki

    2011-01-01

    Gauss' principle in statistical mechanics is generalized for a q-exponential distribution in nonextensive statistical mechanics. It determines the associated stochastic and statistical nonextensive entropies which satisfy Greene-Callen principle concerning on the equivalence between microcanonical and canonical ensembles. - Highlights: → Nonextensive entropies are derived from Gauss' principle and ensemble equivalence. → Gauss' principle is generalized for a q-exponential distribution. → I have found the condition for satisfying Greene-Callen principle. → The associated statistical q-entropy is found to be normalized Tsallis entropy.

  19. The equivalence theorem

    International Nuclear Information System (INIS)

    Veltman, H.

    1990-01-01

    The equivalence theorem states that, at an energy E much larger than the vector-boson mass M, the leading order of the amplitude with longitudinally polarized vector bosons on mass shell is given by the amplitude in which these vector bosons are replaced by the corresponding Higgs ghosts. We prove the equivalence theorem and show its validity in every order in perturbation theory. We first derive the renormalized Ward identities by using the diagrammatic method. Only the Feynman-- 't Hooft gauge is discussed. The last step of the proof includes the power-counting method evaluated in the large-Higgs-boson-mass limit, needed to estimate the leading energy behavior of the amplitudes involved. We derive expressions for the amplitudes involving longitudinally polarized vector bosons for all orders in perturbation theory. The fermion mass has not been neglected and everything is evaluated in the region m f ∼M much-lt E much-lt m Higgs

  20. Adsorption and dissociation of H2S on Mo(1 0 0) surface by first-principles study

    International Nuclear Information System (INIS)

    Luo, Haijun; Cai, Jianqiu; Tao, Xiangming; Tan, Mingqiu

    2014-01-01

    Density-functional theory calculations had been used to investigate the adsorption and dissociation of H 2 S on Mo(1 0 0) surface. Adsorption mechanisms of H 2 S, HS, S and H on the Mo(1 0 0) surface were analyzed. H 2 S was found to be adsorbed at bridge, hollow and top sites with adsorption energies of −1.25, −1.03 and −0.92 eV, respectively. HS was strongly chemically absorbed at hollow, bridge and top sites with adsorption energies of −4.51, −4.08 and −3.45 eV, respectively, and sulfur and hydrogen preferred to be absorbed at hollow and bridge sites, respectively. In addition, potential energy profiles of H 2 S dissociation on Mo(1 0 0) had been constructed by a climbing image nudged elastic band method. Four possible dissociation pathways of the first H 2 S dehydrogenation were examined with reaction barriers of 0.28, 0.37, 0.075, and 0.21 eV, respectively, while the energy barrier to break the S-H bond of HS with or without hydrogen co-adsorption was almost the same low. This work showed that the decomposition of H 2 S on the molybdenum surface was kinetically and thermodynamically facile. Local densities of electronic states were further used to characterize the interaction between H 2 S and substrate.

  1. First-principles study of Mg incorporation at wurtzite InN (0 0 0 1) and (0001-bar) surfaces

    International Nuclear Information System (INIS)

    Ding, S.F.; Qu, X.P.; Fan, G.H.

    2009-01-01

    In this article we investigate the energetics of Mg adsorption and incorporation at the InN(0 0 0 1) and InN(0001-bar) surfaces by the method of total energy plane-wave expansions with ultra-soft pseudo potential technology based on the density functional theory (DFT) in the generalized approximation (GGA). It is found that for a 1/4 monolayer (ML) coverage of the InN(0 0 0 1) surface, Mg atoms preferentially adsorb at the bridge sites and T4 sites, but they are unstable when compared with Mg incorporated in the first three layers. For a 1/4 ML coverage of the InN(0001-bar) surface, Mg atoms preferentially adsorb at the H3 sites with the formation energy of -3.49 (eV/(2x2) supercell), which is lower than that of the T4 sites, and the formation energy increases with increasing magnesium coverage. Further study shows that the formation energy for Mg atom is lower than that of In atom, which indicates that magnesium adsorption is more favorable in these conditions.

  2. pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface.

    Science.gov (United States)

    Ambrosio, Francesco; Wiktor, Julia; Pasquarello, Alfredo

    2018-03-28

    We present a theoretical formulation for studying the pH-dependent interfacial coverage of semiconductor-water interfaces through ab initio electronic structure calculations, molecular dynamics simulations, and the thermodynamic integration method. This general methodology allows one to calculate the acidity of the individual adsorption sites on the surface and consequently the pH at the point of zero charge, pH PZC , and the preferential adsorption mode of water molecules, either molecular or dissociative, at the semiconductor-water interface. The proposed method is applied to study the BiVO 4 (010)-water interface, yields a pH PZC in excellent agreement with the experimental characterization. Furthermore, from the calculated p K a values of the individual adsorption sites, we construct an ab initio concentration diagram of all adsorbed species at the interface as a function of the pH of the aqueous solution. The diagram clearly illustrates the pH-dependent coverage of the surface and indicates that protons are found to be significantly adsorbed (∼1% of available sites) only in highly acidic conditions. The surface is found to be mostly covered by molecularly adsorbed water molecules in a wide interval of pH values ranging from 2 to 8. Hydroxyl ions are identified as the dominant adsorbed species at pH larger than 8.2.

  3. Investigation of fluorine adsorption on nitrogen doped MgAl{sub 2}O{sub 4} surface by first-principles

    Energy Technology Data Exchange (ETDEWEB)

    Lv, Xiaojun; Xu, Zhenming [School of Metallurgy and Environment, Central South University, Changsha 410083 (China); Li, Jie, E-mail: 15216105346@163.com [School of Metallurgy and Environment, Central South University, Changsha 410083 (China); Chen, Jiangan [Faculty of Resource and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000 (China); Liu, Qingsheng [Faculty of Metallurgical and Chemical Engineering, Jiangxi University of Science and Technology, Ganzhou 341000 (China)

    2016-07-15

    Graphical abstract: First-principles calculations indicate that MgAl{sub 2}O{sub 4} surface is fluorine-loving, but hydrophobic. N doped MgAl{sub 2}O{sub 4} (100) surface structure shows the highest fluorine adsorption performance and fluorine atom is more preferentially adsorbed on the Mg-Al bridge site. The fluorine adsorption intensity follow this order: N doped MgAl{sub 2}O{sub 4} (100) > Al{sub 2}O{sub 3} (0001) > MgAl{sub 2}O{sub 4} (100) > MgO (100). N doped MgAl{sub 2}O{sub 4} is a promising candidate for fluorine removal. - Highlights: • MgAl{sub 2}O{sub 4} surface is fluorine-loving, not hydrophilic. • Fluorine preferentially adsorbs on the Mg-Al bridge site. • Adsorption intensity follow this order: N doped MgAl{sub 2}O{sub 4} > Al{sub 2}O{sub 3} > MgAl{sub 2}O{sub 4} > MgO. • Excellent adsorption performance attributes to electron compensation of N atom. • Nitrogen doped MgAl{sub 2}O{sub 4} is a promising candidate for fluorine removal. - Abstract: The nature of fluorine adsorption on pure and N doped MgAl{sub 2}O{sub 4} surface has been investigated by first-principles calculations based on the density functional theory. Calculated results indicate that MgAl{sub 2}O{sub 4} surface is fluorine-loving, not hydrophilic. Nitrogen doped MgAl{sub 2}O{sub 4} (100) surface shows the highest fluorine adsorption performance and fluorine atom preferentially adsorbs on the Mg-Al bridge site. The fluorine adsorption intensity follow this order: Nitrogen doped MgAl{sub 2}O{sub 4} (100) > Al{sub 2}O{sub 3} (0001) > MgAl{sub 2}O{sub 4} (100) > MgO (100). In-depth PDOS analysis suggested that 2p orbitals of F atom strongly hybridized with 3s- and 3p-orbitals of Al atom contribute to its high adsorption intensity. According to the analysis of Hirshfeld charge, the excellent fluorine adsorption performance of nitrogen doped MgAl{sub 2}O{sub 4} attributes to the electron compensation effect of nitrogen atom and strong electrostatic interactions. All these

  4. New test of the equivalence principle from lunar laser ranging

    Science.gov (United States)

    Williams, J. G.; Dicke, R. H.; Bender, P. L.; Alley, C. O.; Currie, D. G.; Carter, W. E.; Eckhardt, D. H.

    1976-01-01

    An analysis of six years of lunar-laser-ranging data gives a zero amplitude for the Nordtvedt term in the earth-moon distance yielding the Nordtvedt parameter eta = 0.00 plus or minus 0.03. Thus, earth's gravitational self-energy contributes equally, plus or minus 3%, to its inertial mass and passive gravitational mass. At the 70% confidence level this result is only consistent with the Brans-Dicke theory for omega greater than 29. We obtain the absolute value of beta - 1 less than about 0.02 to 0.05 for five-parameter parametrized post-Newtonian theories of gravitation with energy-momentum conservation.

  5. Ambiguity of the equivalence principle and Hawking's temperature

    NARCIS (Netherlands)

    Hooft, G. 't

    1984-01-01

    There are two inequivalent ways in which the laws of physics in a gravitational field can be related to the laws in an inertial frame, when quantum mechanical effects are taken into account. This leads to an ambiguity in the derivation of Hawking's radiation temperature for a black hole: it could be

  6. Principle of equivalence and a theory of gravitation

    International Nuclear Information System (INIS)

    Shelupsky, D.

    1985-01-01

    We examine a well-known thought experiment often used to explain why we should expect a ray of light to be bent by gravity; according to this the light bends downward in the gravitational field because this is just what an observer would see if there were no field and he were accelerating upward instead. We show that this description of the action of Newtonian gravity in a flat space-time corresponds to an old two-index symmetric tensor field theory of gravitation

  7. First-principles investigation of the bulk and low-index surfaces of MoSe_2

    International Nuclear Information System (INIS)

    Mirhosseini, Hossein; Roma, Guido; Kiss, Janos; Felser, Claudia

    2014-01-01

    In the framework of density functional theory, the geometry, electronic structure, and magnetic properties of the bulk and low index surfaces of MoSe_2 have been studied. We have carried out calculations with various exchange-correlation functionals to select one which is able to describe the van der Waals (vdW) interactions and gives the best geometry compared with experiments. The inclusion of the vdW forces, however, does not guarantee a reliable description for the geometry of this compound: some vdW functionals strongly overestimate the interlayer distance, similar to GGA functionals. Our investigation shows that the recently introduced optB86bvdW functional yields the best results for MoSe_2. The vdW functionals have less impact on the electronic structure: the differences between the band structures of the experimental atomic structure, calculated by the vdW-DF and PBE functionals are marginal. We have tried the HSE06 hybrid functional as well but the results are not satisfactory: the overestimated interlayer distance leads to a significant overestimation of the band gap. The band structure of the bulk and monolayer is calculated and by the analysis of the bands character the indirect to direct band-gap transition is explained. The surface energy, work function and band structure of the surfaces are calculated as well. The role of the MoSe_2 buffer layer in Cu(In,Ga)Se_2 based solar cells is discussed by considering the work function values. (authors)

  8. Furan interaction with the Si(001)-(2 x 2) surface: structural, energetics, and vibrational spectra from first-principles

    International Nuclear Information System (INIS)

    Miotto, R; Ferraz, A C

    2009-01-01

    In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of furan on the silicon (001) surface. A direct comparison of different adsorption structures with x-ray photoelectron spectroscopy (XPS), ultra-violet photoelectron spectroscopy (UPS), high resolution electron energy loss spectroscopy (HREELS), near edge x-ray absorption fine structure (NEXAFS), and high resolution spectroscopy experimental data allows us to identify the [4+2 ] cycloaddition reaction as the most probable adsorbate. In addition, theoretical scanning tunnelling microscopy (STM) images are presented, with a view to contributing to further experimental investigations.

  9. Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations

    OpenAIRE

    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...

  10. First-principles investigation of methanethiol adsorption and dissociation mechanisms on the high-Miller-index vicinal surface Cu(4 1 0)

    International Nuclear Information System (INIS)

    Raouafi, Faycal; Lassoued, Karima; Seydou, Mahamadou; Taleb, Abdelhafed; Diawara, Boubakar

    2016-01-01

    In this work, we present detailed investigations of methanethiol adsorption on a Cu(4 1 0) surface within the framework of the self-consistent first-principles calculations as implemented in the Vienna ab initio simulation package (VASP). In particular, the adsorption sites, the surface coverage rate and electronic properties have been determined and compared to experimental values. The results indicate that the favorable adsorption site in the case of low coverage rate is a bridge on the step followed by the hollow site on the terrace. The adsorption significantly affects the outermost layer of the surface mainly for a higher coverage rate in a (2  ×  2) supercell. The nature of the chemisorption process on the surface is analyzed by means of the density of states which, combined with charge density difference and atomic charge calculations, confirms the ionic character of the S–Cu bond. The specific effect of the presence of steps is highlighted by comparing the adsorption on the (1 0 0) terrace to the adsorption on the extended Cu(1 0 0) surface. Compared to the flat Cu(1 0 0), it is found here that while the stability is almost the same at p(2  ×  2) coverage, the CH 3 S/Cu(4 1 0) becomes more stable than CH 3 S/Cu(1 0 0) at c(2  ×  2) coverage with 0.30 eV per molecule. The mechanism of methanethiol dissociation is explored by the nudged elastic band method and demonstrates that the most favorable path is dissociation followed by migration of hydrogen from the step to its most stable position (hollow on the terrace) with energy barriers less than 0.5 eV. (paper)

  11. Equivalence, commensurability, value

    DEFF Research Database (Denmark)

    Albertsen, Niels

    2017-01-01

    Deriving value in Capital Marx uses three commensurability arguments (CA1-3). CA1 establishes equivalence in exchange as exchangeability with the same third commodity. CA2 establishes value as common denominator in commodities: embodied abstract labour. CA3 establishes value substance...... as commonality of labour: physiological labour. Tensions between these logics have permeated Marxist interpretations of value. Some have supported value as embodied labour (CA2, 3), others a monetary theory of value and value as ‘pure’ societal abstraction (ultimately CA1). They all are grounded in Marx....

  12. The implementation of tribological principles in an expert-system (``PRECEPT``) for the selection of metallic materials, surface treatments and coatings in engineering design

    Energy Technology Data Exchange (ETDEWEB)

    Franklin, S.E. [Philips Electronics N.V., Centre for Mfg. Technology, Eindhoven (Netherlands); Dijkman, J.A. [Philips Electronics N.V., Centre for Mfg. Technology, Eindhoven (Netherlands)

    1995-02-01

    Many of the component failures occurring in service can be avoided or delayed by better incorporation of tribological principles into engineering design. However, the concept of tribology has not yet penetrated successfully into industry in general and there remains an urgent need for the provision of practical tribology design criteria and the transference of tribology knowledge to engineering designers. Knowledge-based computer systems offer great potential for effecting tribology knowledge transfer and promoting improved design practice. Here we report the development and implementation of eight wear design rules in an expert system for assisting the selection of metallic materials, surface treatments and coatings during the initial stages of engineering design. These rules, which are intended principally for engineering designers involved with fine mechanical constructions operating at temperatures at or close to room temperature, allow the tribological reliability of a candidate design to be assessed on the basis of the most likely wear-related problems that can arise in service. (orig.)

  13. Adsorption and pathways of single atomistic processes on NbN (0 0 1) and (1 1 1) surfaces: A first-principle study

    International Nuclear Information System (INIS)

    Ren, Yuan; Liu, Xuejie; Tan, Xin; Sun, Shiyang; Wei, Huai; Lu, Feng

    2014-01-01

    Highlights: • We investigate the behaviors of Nb, Si, N atom on NbN(0 0 1) and (1 1 1) surfaces. • The adsorption and diffusion of single atom on NbN(0 0 1) and (1 1 1) were calculated by DFT. • The potential energy surface of single atom on NbN(0 0 1) and (1 1 1) surfaces were investigated. • The diffusion process of single on NbN(0 0 1) and (1 1 1) were calculated by nudged elastic band. - Abstract: The adsorption and pathway processes of atomistic Nb, Si, and N at high-symmetry sites on NbN (0 0 1) and (1 1 1) surfaces were studied using first-principle method, which is based on the density functional theory. This investigation presents some of the results obtained. The potential energy surface (PES) was obtained by calculating the adsorption of Nb, Si, and N atoms on NbN (0 0 1). The most energetic site for the Nb atom adsorbed on NbN(0 0 1) was the site ‘on-top of face–center cubic’ (HL), whereas those for N and Si were both at the site ‘between TopN and HL’ (TopN-HL). The minimum energy paths of the single atom on NbN (0 0 1) surface diffusion were obtained using the PES calculation results. The Nb and Si atoms were diffused from the TopN to the HL position. The N atom was diffused from the TopNb, whereas the TopN–HL to HL position. The diffusion energies of the Nb, Si, and N atoms on the NbN (0 0 1) surface were 0.32, 0.69, and 1.32 eV, respectively. The pathways of the atomistic diffusion involved the diffusion of atoms from the FCC to the HCP site on the NbN (1 1 1) surface. The results showed that the diffusion energy of Si on the Nb layer was smaller than that on the N layer. Si and N can easily form stable structures while bonding on the N layer. Moreover, Si atoms can stabilize the activity of N atoms while promoting the spread of Nb atoms during deposition

  14. Diffusion and adsorption of dimers on reconstructed Pt(1 1 0) surfaces: First principle and EAM studies

    Science.gov (United States)

    Matrane, I.; Mazroui, M.; Sbiaai, K.

    2018-03-01

    We present a density functional theory (DFT) and embedded atom method (EAM) studies of Pt2 , Au2 and AuPt dimers adsorption and diffusion on the clean Pt (1 1 0) (1 × 1) surface and (1 × 2) (1 × 3) and (1 × 4) missing row reconstructed geometries. As a first step, adsorption energies are calculated for all considered dimers, and their stability is checked by computing the binding energies. Furthermore, the energy barriers for the elementary diffusion mechanisms (concerted jump, dissociation-reassociation and leapfrog) are calculated for dimers diffusion on all considered geometries. The potential energy profile for the leapfrog mechanism is provided for dimers diffusion on the (1 × 2) (1 × 3) and (1 × 4) missing row reconstructed geometries. Our results show that each of the three dimers exhibits a qualitatively different behaviours. In addition, the obtained results provide interesting atomistic information about dimers stability and mobility, which is required for understanding the macroscopic kinetics of crystal growth.

  15. The Main Principles of Formation of the Transverse Modes in the Multilayered Waveguides of Surface Acoustic Waves

    Science.gov (United States)

    Sveshnikov, B. V.; Bagdasaryan, A. S.

    2016-07-01

    We develop a self-consistent model allowing one to analyze the properties of the interdigital transducer of the surface acoustic waves as a symmetric five-layered waveguide on a piezoelectric substrate with three possible values of the phase velocity of the acoustic-wave propagation along the longitudinal axis of the system. The transcendental dispersion relation for describing the waves in such a system is derived and the method for its instructive graphic analysis is proposed. The condition under which only the fundamental transverse mode is excited in the waveguide is formulated. The method for calculating the normalized power and the transverse distribution of the field of the continuous-spectrum waves radiated from the considered waveguide is described. It is shown that the characteristic spatial scale of the longitudinal damping of the amplitude of this field at the waveguide center can be a qualitative estimate of the transverse-mode formation length. The efficiency of a new method for suppressing the higher-order transverse waveguide modes is demonstrated.

  16. Waste Determination Equivalency - 12172

    Energy Technology Data Exchange (ETDEWEB)

    Freeman, Rebecca D. [Savannah River Remediation (United States)

    2012-07-01

    by the Secretary of Energy in January of 2006 based on proposed processing techniques with the expectation that it could be revised as new processing capabilities became viable. Once signed, however, it became evident that any changes would require lengthy review and another determination signed by the Secretary of Energy. With the maturation of additional salt removal technologies and the extension of the SWPF start-up date, it becomes necessary to define 'equivalency' to the processes laid out in the original determination. For the purposes of SRS, any waste not processed through Interim Salt Processing must be processed through SWPF or an equivalent process, and therefore a clear statement of the requirements for a process to be equivalent to SWPF becomes necessary. (authors)

  17. Establishing Substantial Equivalence: Proteomics

    Science.gov (United States)

    Lovegrove, Alison; Salt, Louise; Shewry, Peter R.

    Wheat is a major crop in world agriculture and is consumed after processing into a range of food products. It is therefore of great importance to determine the consequences (intended and unintended) of transgenesis in wheat and whether genetically modified lines are substantially equivalent to those produced by conventional plant breeding. Proteomic analysis is one of several approaches which can be used to address these questions. Two-dimensional PAGE (2D PAGE) remains the most widely available method for proteomic analysis, but is notoriously difficult to reproduce between laboratories. We therefore describe methods which have been developed as standard operating procedures in our laboratory to ensure the reproducibility of proteomic analyses of wheat using 2D PAGE analysis of grain proteins.

  18. First-principles study of structure, electronic properties and stability of tungsten adsorption on TiC(111) surface with disordered vacancies

    Science.gov (United States)

    Ilyasov, Victor V.; Pham, Khang D.; Zhdanova, Tatiana P.; Phuc, Huynh V.; Hieu, Nguyen N.; Nguyen, Chuong V.

    2017-12-01

    In this paper, we systematically investigate the atomic structure, electronic and thermodynamic properties of adsorbed W atoms on the polar Ti-terminated TixCy (111) surface with different configurations of adsorptions using first principle calculations. The bond length, adsorption energy, and formation energy for different reconstructions of the atomic structure of the W/TixCy (111) systems were established. The effect of the tungsten coverage on the electronic structure and the adsorption mechanism of tungsten atom on the TixCy (111) are also investigated. We also suggest the possible mechanisms of W nucleation on the TixCy (111) surface. The effective charges on W atoms and nearest-neighbor atoms in the examined reconstructions were identified. Additionally, we have established the charge transfer from titanium atom to tungsten and carbon atoms which determine by the reconstruction of the local atomic and electronic structures. Our calculations showed that the charge transfer correlates with the electronegativity of tungsten and nearest-neighbor atoms. We also determined the effective charge per atom of titanium, carbon atoms, and neighboring adsorbed tungsten atom in different binding configurations. We found that, with reduction of the lattice symmetry associated with titanium and carbon vacancies, the adsorption energy increases by 1.2 times in the binding site A of W/TixCy systems.

  19. Communication: Surface-to-bulk diffusion of isolated versus interacting C atoms in Ni(111) and Cu(111) substrates: A first principle investigation

    Energy Technology Data Exchange (ETDEWEB)

    Harpale, Abhilash; Panesi, Marco; Chew, Huck Beng, E-mail: hbchew@illinois.edu [Department of Aerospace Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)

    2015-02-14

    Using first principle calculations, we study the surface-to-bulk diffusion of C atoms in Ni(111) and Cu(111) substrates, and compare the barrier energies associated with the diffusion of an isolated C atom versus multiple interacting C atoms. We find that the preferential Ni-C bonding over C–C bonding induces a repulsive interaction between C atoms located at diagonal octahedral voids in Ni substrates. This C–C interaction accelerates C atom diffusion in Ni with a reduced barrier energy of ∼1 eV, compared to ∼1.4-1.6 eV for the diffusion of isolated C atoms. The diffusion barrier energy of isolated C atoms in Cu is lower than in Ni. However, bulk diffusion of interacting C atoms in Cu is not possible due to the preferential C–C bonding over C–Cu bonding, which results in C–C dimer pair formation near the surface. The dramatically different C–C interaction effects within the different substrates explain the contrasting growth mechanisms of graphene on Ni(111) and Cu(111) during chemical vapor deposition.

  20. Correlation between phonon anomaly along [211] and the Fermi surface nesting features with associated electron-phonon interactions in Ni2FeGa: A first principles study

    International Nuclear Information System (INIS)

    Chabungbam, Satyananda; Sahariah, Munima B.

    2015-01-01

    First principles calculation reaffirms the presence of phonon anomaly along [211] direction in Ni 2 FeGa shape memory alloy supporting the experimental findings of J. Q. Li et al. Fermi surface scans have been performed in both austenite and martensite phase to see the possible Fermi nesting features in this alloy. The magnitude of observed Fermi surface nesting vectors in (211) plane exactly match the phonon anomaly wavevectors along [211] direction. Electron-phonon calculation in the austenite phase shows that there is significant electron-phonon coupling in this alloy which might arise out of the lattice coupling between lower acoustic modes and higher optical modes combined with the observed strong Fermi nesting features in the system. - Highlights: • Transverse acoustic (TA 2 ) modes show anomaly along [211] direction in Ni 2 FeGa. • The phonon anomaly wavevector has been correlated with the Fermi nesting vectors. • Electron-phonon coupling calculation shows significant coupling in this system. • Max. el-ph coupling occurs in transition frequencies from acoustic to optical modes

  1. Communication: Surface-to-bulk diffusion of isolated versus interacting C atoms in Ni(111) and Cu(111) substrates: A first principle investigation.

    Science.gov (United States)

    Harpale, Abhilash; Panesi, Marco; Chew, Huck Beng

    2015-02-14

    Using first principle calculations, we study the surface-to-bulk diffusion of C atoms in Ni(111) and Cu(111) substrates, and compare the barrier energies associated with the diffusion of an isolated C atom versus multiple interacting C atoms. We find that the preferential Ni-C bonding over C-C bonding induces a repulsive interaction between C atoms located at diagonal octahedral voids in Ni substrates. This C-C interaction accelerates C atom diffusion in Ni with a reduced barrier energy of ∼1 eV, compared to ∼1.4-1.6 eV for the diffusion of isolated C atoms. The diffusion barrier energy of isolated C atoms in Cu is lower than in Ni. However, bulk diffusion of interacting C atoms in Cu is not possible due to the preferential C-C bonding over C-Cu bonding, which results in C-C dimer pair formation near the surface. The dramatically different C-C interaction effects within the different substrates explain the contrasting growth mechanisms of graphene on Ni(111) and Cu(111) during chemical vapor deposition.

  2. Reliable lateral and vertical manipulations of a single Cu adatom on a Cu(111) surface with multi-atom apex tip: semiempirical and first-principles simulations

    International Nuclear Information System (INIS)

    Xie Yiqun; Liu Qingwei; Zhang Peng; Wang Songyou; Li Yufen; Gan Fuxi; Zhuang Jun; Zhang Wenqing; Zhuang Min

    2008-01-01

    We study the reliability of the lateral manipulation of a single Cu adatom on a Cu(111) surface with single-atom, dimer and trimer apex tips using both semiempirical and first-principles simulations. The dependence of the manipulation reliability on tip height is investigated. For the single-atom apex tip the manipulation reliability increases monotonically with decreasing tip height. For the dimer and trimer apex tips the manipulation reliability is greatly improved compared to that for the single-atom apex tip over a certain tip-height range. Two kinds of mechanism are found responsible for this improvement. One is the so-called enhanced interaction mechanism in which the lateral tip-adatom interaction in the manipulation direction is improved. The other is the suspended atom mechanism in which the relative lateral trapping ability of the tip is improved due to the strong vertical attraction of the tip on the adatom. Both mechanisms occur in the manipulations with the trimer apex tip, while in those with the dimer apex tip only the former is effective. Moreover, we present a method to realize reversible vertical manipulation of a single atom on a Cu(111) surface with the trimer apex tip, based on its strong vertical and lateral attraction on the adatom

  3. Equivalent and Alternative Forms for BF Gravity with Immirzi Parameter

    Directory of Open Access Journals (Sweden)

    Merced Montesinos

    2011-11-01

    Full Text Available A detailed analysis of the BF formulation for general relativity given by Capovilla, Montesinos, Prieto, and Rojas is performed. The action principle of this formulation is written in an equivalent form by doing a transformation of the fields of which the action depends functionally on. The transformed action principle involves two BF terms and the two Lorentz invariants that appear in the original action principle generically. As an application of this formalism, the action principle used by Engle, Pereira, and Rovelli in their spin foam model for gravity is recovered and the coupling of the cosmological constant in such a formulation is obtained.

  4. New recommendations for dose equivalent

    International Nuclear Information System (INIS)

    Bengtsson, G.

    1985-01-01

    In its report 39, the International Commission on Radiation Units and Measurements (ICRU), has defined four new quantities for the determination of dose equivalents from external sources: the ambient dose equivalent, the directional dose equivalent, the individual dose equivalent, penetrating and the individual dose equivalent, superficial. The rationale behind these concepts and their practical application are discussed. Reference is made to numerical values of these quantities which will be the subject of a coming publication from the International Commission on Radiological Protection, ICRP. (Author)

  5. System equivalent model mixing

    Science.gov (United States)

    Klaassen, Steven W. B.; van der Seijs, Maarten V.; de Klerk, Dennis

    2018-05-01

    This paper introduces SEMM: a method based on Frequency Based Substructuring (FBS) techniques that enables the construction of hybrid dynamic models. With System Equivalent Model Mixing (SEMM) frequency based models, either of numerical or experimental nature, can be mixed to form a hybrid model. This model follows the dynamic behaviour of a predefined weighted master model. A large variety of applications can be thought of, such as the DoF-space expansion of relatively small experimental models using numerical models, or the blending of different models in the frequency spectrum. SEMM is outlined, both mathematically and conceptually, based on a notation commonly used in FBS. A critical physical interpretation of the theory is provided next, along with a comparison to similar techniques; namely DoF expansion techniques. SEMM's concept is further illustrated by means of a numerical example. It will become apparent that the basic method of SEMM has some shortcomings which warrant a few extensions to the method. One of the main applications is tested in a practical case, performed on a validated benchmark structure; it will emphasize the practicality of the method.

  6. Experimental method research on neutron equal dose-equivalent detection

    International Nuclear Information System (INIS)

    Ji Changsong

    1995-10-01

    The design principles of neutron dose-equivalent meter for neutron biological equi-effect detection are studied. Two traditional principles 'absorption net principle' and 'multi-detector principle' are discussed, and on the basis of which a new theoretical principle for neutron biological equi-effect detection--'absorption stick principle' has been put forward to place high hope on both increasing neutron sensitivity of this type of meters and overcoming the shortages of the two traditional methods. In accordance with this new principle a brand-new model of neutron dose-equivalent meter BH3105 has been developed. Its neutron sensitivity reaches 10 cps/(μSv·h -1 ), 18∼40 times higher than that of all the same kinds of meters 0.23∼0.56 cps/(μSv·h -1 ), available today at home and abroad and the specifications of the newly developed meter reach or surpass the levels of the same kind of meters. Therefore the new theoretical principle of neutron biological equi-effect detection--'absorption stick principle' is proved to be scientific, advanced and useful by experiments. (3 refs., 3 figs., 2 tabs.)

  7. Gravitational leptogenesis, C, CP and strong equivalence

    International Nuclear Information System (INIS)

    McDonald, Jamie I.; Shore, Graham M.

    2015-01-01

    The origin of matter-antimatter asymmetry is one of the most important outstanding problems at the interface of particle physics and cosmology. Gravitational leptogenesis (baryogenesis) provides a possible mechanism through explicit couplings of spacetime curvature to appropriate lepton (or baryon) currents. In this paper, the idea that these strong equivalence principle violating interactions could be generated automatically through quantum loop effects in curved spacetime is explored, focusing on the realisation of the discrete symmetries C, CP and CPT which must be broken to induce matter-antimatter asymmetry. The related issue of quantum corrections to the dispersion relation for neutrino propagation in curved spacetime is considered within a fully covariant framework.

  8. Equivalent Circuit Modeling of Hysteresis Motors

    Energy Technology Data Exchange (ETDEWEB)

    Nitao, J J; Scharlemann, E T; Kirkendall, B A

    2009-08-31

    We performed a literature review and found that many equivalent circuit models of hysteresis motors in use today are incorrect. The model by Miyairi and Kataoka (1965) is the correct one. We extended the model by transforming it to quadrature coordinates, amenable to circuit or digital simulation. 'Hunting' is an oscillatory phenomenon often observed in hysteresis motors. While several works have attempted to model the phenomenon with some partial success, we present a new complete model that predicts hunting from first principles.

  9. Gravitational leptogenesis, C, CP and strong equivalence

    Energy Technology Data Exchange (ETDEWEB)

    McDonald, Jamie I.; Shore, Graham M. [Department of Physics, Swansea University,Swansea, SA2 8PP (United Kingdom)

    2015-02-12

    The origin of matter-antimatter asymmetry is one of the most important outstanding problems at the interface of particle physics and cosmology. Gravitational leptogenesis (baryogenesis) provides a possible mechanism through explicit couplings of spacetime curvature to appropriate lepton (or baryon) currents. In this paper, the idea that these strong equivalence principle violating interactions could be generated automatically through quantum loop effects in curved spacetime is explored, focusing on the realisation of the discrete symmetries C, CP and CPT which must be broken to induce matter-antimatter asymmetry. The related issue of quantum corrections to the dispersion relation for neutrino propagation in curved spacetime is considered within a fully covariant framework.

  10. A Community Standard: Equivalency of Healthcare in Australian Immigration Detention.

    Science.gov (United States)

    Essex, Ryan

    2017-08-01

    The Australian government has long maintained that the standard of healthcare provided in its immigration detention centres is broadly comparable with health services available within the Australian community. Drawing on the literature from prison healthcare, this article examines (1) whether the principle of equivalency is being applied in Australian immigration detention and (2) whether this standard of care is achievable given Australia's current policies. This article argues that the principle of equivalency is not being applied and that this standard of health and healthcare will remain unachievable in Australian immigration detention without significant reform. Alternate approaches to addressing the well documented issues related to health and healthcare in Australian immigration detention are discussed.

  11. Evolution of Si-2N2Nb island configuration on NbN (0 0 1) surface: A first-principles calculation

    International Nuclear Information System (INIS)

    Ren, Yuan; Xia, Qing; Zhang, Chao; Liu, Xuejie; Li, Zhi; Zhang, Fucheng

    2015-01-01

    Graphical abstract: - Highlights: • We investigate the separation and gathering of Nb, Si and N atom around come to NbN grain. • The adsorption and diffusion of single atom around 2N2Nb island were calculated by DFT. • The adsorption behavior of Si-2N2Nb island on NbN (0 0 1) surface were investigated. • The evolution of Si-2N2Nb island on NbN (0 0 1) were calculated by nudged elastic band. - Abstract: The separation and aggregation of Nb, Si, and N atoms around the NbN grain during the deposition of the Nb–Si–N nanocomposite film were discussed. The evolution behavior of the 2N2Nb island and the adsorption and diffusion energy of Nb, Si, and N atoms around the island on the NbN (0 0 1) surface were investigated using the first-principles method based on density functional theory. Results indicated that the most stable configuration of the Nb–Si–N island was the combination of Nb and N atoms to form the island and the possible aggregation of the Si atom to diagonal Nb atom outside the island. Substitution solid solution was eventually formed, in which the Nb atom of the 2N2Nb island was replaced by the Si atom during deposition. However, the Si atom was easily replaced by the Nb atom at the site with abundant Nb atoms. The diffusion energy of the evolution from Nb-2N1Nb1Si to Si-2N2Nb was 1.58 eV, and the total energy of the configuration decreased. Moreover, the interface of Si and NbN grains tended to separate. The highest energy adsorption sites for Nb, Si, N atoms adsorbed on the NbN (0 0 1) surface around the 2N2Nb island were P3, P1, and P2, respectively. The adsorption energies of Nb, Si, and N atoms on the NbN (0 0 1) surface around the 2N2Nb island were 7.3067, 5.3521, and 6.7113 eV, respectively, and their diffusion energies around the 2N2Nb island were 2.62, 1.35, and 5.094 eV, respectively. The low adsorption and diffusion energies of active Si atoms promoted the distribution of Nb and N atoms during deposition. Furthermore, the Nb

  12. Improvement of gas-adsorption performances of Ag-functionalized monolayer MoS2 surfaces: A first-principles study

    Science.gov (United States)

    Song, Jian; Lou, Huan

    2018-05-01

    Investigations of the adsorptions of representative gases (NO2, NH3, H2S, SO2, CO, and HCHO) on different Ag-functionalized monolayer MoS2 surfaces were performed by first principles methods. The adsorption configurations, adsorption energies, electronic structure properties, and charge transfer were calculated, and the results show that the adsorption activities to gases of monolayer MoS2 are dramatically enhanced by the Ag-modification. The Ag-modified perfect MoS2 (Ag-P) and MoS2 with S-vacancy (Ag-Vs) substrates exhibit a more superior adsorption activity to NO2 than other gases, which is consistent with the experimental reports. The charge transfer processes of different molecules adsorbed on different surfaces exhibit various characteristics, with potential benefits to gas selectivity. For instance, the NO2 and SO2 obtain more electrons from both Ag-P and Ag-Vs substrates but the NH3 and H2S donate more electrons to materials than others. In addition, the CO and HCHO possess totally opposite charge transfer directs on both substrates, respectively. The BS and PDOS calculations show that semiconductor types of gas/Ag-MoS2 systems are more determined by the metal-functionalization of material, and the directs and numbers of charge transfer process between gases and adsorbents can cause the increase or decline of material resistance theoretically, which is helpful to gas detection and distinction. The further analysis indicates suitable co-operation between the gain-lost electron ability of gas and metallicity of featuring metal might adjust the resistivity of complex and contribute to new thought for metal-functionalization. Our works provide new valuable ideas and theoretical foundation for the potential improvement of MoS2-based gas sensor performances, such as sensitivity and selectivity.

  13. Applicability of ambient dose equivalent H*(d) in mixed radiation fields - a critical discussion

    International Nuclear Information System (INIS)

    Hajek, M.; Vana, N.

    2004-01-01

    For purposes of routine radiation protection, it is desirable to characterize the potential irradiation of individuals in terms of a single dose equivalent quantity that would exist in a phantom approximating the human body. The phantom of choice is the ICRU sphere made of 30 cm diameter tissue-equivalent plastic with a density of 1 g.cm-3 and a mass composition of 76.2 % O, 11.1 % C, 10.1 % H and 2.6 % N. Ambient dose equivalent, H*(d), was defined in ICRU report 51 as the dose equivalent that would be produced by an expanded and aligned radiation field at a depth d in the ICRU sphere. The recommended reference depths are 10 mm for strongly penetrating radiation and 0.07 mm for weakly penetrating radiation, respectively. As an operational quantity in radiation protection, H*(d) shall serve as a conservative and directly measurable estimate of protection quantities, e.g. effective dose E, which in turn are intended to give an indication of the risk associated with radiation exposure. The situation attains increased complexity in radiation environments being composed of a variety of charged and uncharged particles in a broad energetic spectrum. Radiation fields of similarly complex nature are, for example, encountered onboard aircraft and in space. Dose equivalent was assessed as a function of depth in quasi tissue-equivalent spheres by means of thermoluminescent dosemeters evaluated according to the high-temperature ratio (HTR) method. The presented experiments were performed both onboard aircraft and the Russian space station Mir. As a result of interaction processes within the phantom body, the incident primary spectrum may be significantly modified with increasing depth. For the radiation field at aviation altitudes we found the maximum of dose equivalent in a depth of 60 mm which conflicts with the 10 mm value recommended by ICRU. Contrary, for the space radiation environment the maximum dose equivalent was found at the surface of the sphere. This suggests that

  14. Applicability of Ambient Dose Equivalent H (d) in Mixed Radiation Fields - A Critical Discussion

    International Nuclear Information System (INIS)

    Vana, R.; Hajek, M.; Bergerm, T.

    2004-01-01

    For purposes of routine radiation protection, it is desirable to characterize the potential irradiation of individuals in terms of a single dose equivalent quantity that would exist in a phantom approximating the human body. The phantom of choice is the ICRU sphere made of 30 cm diameter tissue-equivalent plastic with a density of 1 g/cm3 and a mass composition of 76.2% O, 11.1% C, 10.1% H and 2.6% N. Ambient dose equivalent, H(d), was defined in ICRU report 51 as the dose equivalent that would be produced by an expanded and aligned radiation field at a depth d in the ICRU sphere. The recommended reference depths are 10 mm for strongly penetrating radiation and 0.07 mm for weakly penetrating radiation, respectively. As an operational quantity in radiation protection, H(d) shall serve as a conservative and directly measurable estimate of protection quantities, e.g. effective dose E, which in turn are intended to give an indication of the risk associated with radiation exposure. The situation attains increased complexity in radiation environments being composed of a variety of charged and uncharged particles in a broad energetic spectrum. Radiation fields of similarly complex nature are, for example, encountered onboard aircraft and in space. Dose equivalent was assessed as a function of depth in quasi tissue-equivalent spheres by means of thermoluminescent dosemeters evaluated according to the high-temperature ratio (HTR) method. The presented experiments were performed both onboard aircraft and the Russian space station Mir. As a result of interaction processes within the phantom body, the incident primary spectrum may be significantly modified with increasing depth. For the radiation field at aviation altitudes we found the maximum of dose equivalent in a depth of 60 mm which conflicts with the 10 mm value recommended by ICRU. Contrary, for the space radiation environment the maximum dose equivalent was found at the surface of the sphere. This suggests that skin

  15. A first-principles study of the SCN− chemisorption on the surface of AlN, AlP, and BP nanotubes

    International Nuclear Information System (INIS)

    Soltani, Alireza; Taghartapeh, Mohammad Ramezani; Mighani, Hossein; Pahlevani, Amin Allah; Mashkoor, Reza

    2012-01-01

    Graphical abstract: Adsorption properties of SCN − on AlN, AlP, and BP nanotubes based on density functional theory. ▶ We demonstrate the most stable configurations (N-side) of SCN − on AlN, AlP, and BP nanotubes models. Highlights: ► The SCN − Adsorption on surface of AlN, AlP, and BP nanotubes were studied via density functional theory (DFT). ► The interaction of SCN − on the electronic properties and the NBO charge distribution of mentioned configurations are investigated. ► The studies suggest that the adsorption energies of SCN − on AlPNT is most notable in comparison with AlNNT and BPNT. - Abstract: We have performed first-principles calculations to explore the adsorption behavior of the SCN − on electronic properties of AlN, AlP, and BP nanotubes. The adsorption value of SCN − for the most stable formation on the AlPNT is about −318.16 kJ mol −1 , which is reason via the chemisorptions of SCN anion. The computed density of states (DOS) indicates that a notable orbital hybridization take place between SCN − and AlP nanotube in adsorption process. Finally, the AlP nanotube can be used to design as useful sensor for nanodevice applications.

  16. The Application of Equivalence Theory to Advertising Translation

    Institute of Scientific and Technical Information of China (English)

    张颖

    2017-01-01

    Through analyzing equivalence theory, the author tries to find a solution to the problems arising in the process of ad?vertising translation. These problems include cultural diversity, language diversity and special requirement of advertisement. The author declares that Nida''s functional equivalence is one of the most appropriate theories to deal with these problems. In this pa?per, the author introduces the principles of advertising translation and culture divergences in advertising translation, and then gives some advertising translation practices to explain and analyze how to create good advertising translation by using functional equivalence. At last, the author introduces some strategies in advertising translation.

  17. Logically automorphically equivalent knowledge bases

    OpenAIRE

    Aladova, Elena; Plotkin, Tatjana

    2017-01-01

    Knowledge bases theory provide an important example of the field where applications of universal algebra and algebraic logic look very natural, and their interaction with practical problems arising in computer science might be very productive. In this paper we study the equivalence problem for knowledge bases. Our interest is to find out how the informational equivalence is related to the logical description of knowledge. Studying various equivalences of knowledge bases allows us to compare d...

  18. Testing statistical hypotheses of equivalence

    CERN Document Server

    Wellek, Stefan

    2010-01-01

    Equivalence testing has grown significantly in importance over the last two decades, especially as its relevance to a variety of applications has become understood. Yet published work on the general methodology remains scattered in specialists' journals, and for the most part, it focuses on the relatively narrow topic of bioequivalence assessment.With a far broader perspective, Testing Statistical Hypotheses of Equivalence provides the first comprehensive treatment of statistical equivalence testing. The author addresses a spectrum of specific, two-sided equivalence testing problems, from the

  19. A principled relation between reading and naming in acquired and developmental anomia: Surface dyslexia following impairment in the phonological output lexicon

    Directory of Open Access Journals (Sweden)

    Naama eFriedmann

    2016-03-01

    from it to lexical semantics. This pattern was shown both by the adults with acquired anomia and by the participants with developmental anomia. These results thus suggest a principled relation between anomia and dyslexia, and point to a distinct type of surface dyslexia. They further show the possibility of good comprehension of written words when the phonological output stages are impaired.

  20. Planck Constant Determination from Power Equivalence

    Science.gov (United States)

    Newell, David B.

    2000-04-01

    Equating mechanical to electrical power links the kilogram, the meter, and the second to the practical realizations of the ohm and the volt derived from the quantum Hall and the Josephson effects, yielding an SI determination of the Planck constant. The NIST watt balance uses this power equivalence principle, and in 1998 measured the Planck constant with a combined relative standard uncertainty of 8.7 x 10-8, the most accurate determination to date. The next generation of the NIST watt balance is now being assembled. Modification to the experimental facilities have been made to reduce the uncertainty components from vibrations and electromagnetic interference. A vacuum chamber has been installed to reduce the uncertainty components associated with performing the experiment in air. Most of the apparatus is in place and diagnostic testing of the balance should begin this year. Once a combined relative standard uncertainty of one part in 10-8 has been reached, the power equivalence principle can be used to monitor the possible drift in the artifact mass standard, the kilogram, and provide an accurate alternative definition of mass in terms of fundamental constants. *Electricity Division, Electronics and Electrical Engineering Laboratory, Technology Administration, U.S. Department of Commerce. Contribution of the National Institute of Standards and Technology, not subject to copyright in the U.S.

  1. Variational principles

    CERN Document Server

    Moiseiwitsch, B L

    2004-01-01

    This graduate-level text's primary objective is to demonstrate the expression of the equations of the various branches of mathematical physics in the succinct and elegant form of variational principles (and thereby illuminate their interrelationship). Its related intentions are to show how variational principles may be employed to determine the discrete eigenvalues for stationary state problems and to illustrate how to find the values of quantities (such as the phase shifts) that arise in the theory of scattering. Chapter-by-chapter treatment consists of analytical dynamics; optics, wave mecha

  2. SAPONIFICATION EQUIVALENT OF DASAMULA TAILA

    OpenAIRE

    Saxena, R. B.

    1994-01-01

    Saponification equivalent values of Dasamula taila are very useful for the technical and analytical work. It gives the mean molecular weight of the glycerides and acids present in Dasamula Taila. Saponification equivalent values of Dasamula taila are reported in different packings.

  3. Saponification equivalent of dasamula taila.

    Science.gov (United States)

    Saxena, R B

    1994-07-01

    Saponification equivalent values of Dasamula taila are very useful for the technical and analytical work. It gives the mean molecular weight of the glycerides and acids present in Dasamula Taila. Saponification equivalent values of Dasamula taila are reported in different packings.

  4. A study on lead equivalent

    International Nuclear Information System (INIS)

    Lin Guanxin

    1991-01-01

    A study on the rules in which the lead equivalent of lead glass changes with the energy of X rays or γ ray is described. The reason of this change is discussed and a new testing method of lead equivalent is suggested

  5. Forecasting experiments of a dynamical-statistical model of the sea surface temperature anomaly field based on the improved self-memorization principle

    Science.gov (United States)

    Hong, Mei; Chen, Xi; Zhang, Ren; Wang, Dong; Shen, Shuanghe; Singh, Vijay P.

    2018-04-01

    With the objective of tackling the problem of inaccurate long-term El Niño-Southern Oscillation (ENSO) forecasts, this paper develops a new dynamical-statistical forecast model of the sea surface temperature anomaly (SSTA) field. To avoid single initial prediction values, a self-memorization principle is introduced to improve the dynamical reconstruction model, thus making the model more appropriate for describing such chaotic systems as ENSO events. The improved dynamical-statistical model of the SSTA field is used to predict SSTA in the equatorial eastern Pacific and during El Niño and La Niña events. The long-term step-by-step forecast results and cross-validated retroactive hindcast results of time series T1 and T2 are found to be satisfactory, with a Pearson correlation coefficient of approximately 0.80 and a mean absolute percentage error (MAPE) of less than 15 %. The corresponding forecast SSTA field is accurate in that not only is the forecast shape similar to the actual field but also the contour lines are essentially the same. This model can also be used to forecast the ENSO index. The temporal correlation coefficient is 0.8062, and the MAPE value of 19.55 % is small. The difference between forecast results in spring and those in autumn is not high, indicating that the improved model can overcome the spring predictability barrier to some extent. Compared with six mature models published previously, the present model has an advantage in prediction precision and length, and is a novel exploration of the ENSO forecast method.

  6. Safety Principles

    Directory of Open Access Journals (Sweden)

    V. A. Grinenko

    2011-06-01

    Full Text Available The offered material in the article is picked up so that the reader could have a complete representation about concept “safety”, intrinsic characteristics and formalization possibilities. Principles and possible strategy of safety are considered. A material of the article is destined for the experts who are taking up the problems of safety.

  7. Maquet principle

    Energy Technology Data Exchange (ETDEWEB)

    Levine, R.B.; Stassi, J.; Karasick, D.

    1985-04-01

    Anterior displacement of the tibial tubercle is a well-accepted orthopedic procedure in the treatment of certain patellofemoral disorders. The radiologic appearance of surgical procedures utilizing the Maquet principle has not been described in the radiologic literature. Familiarity with the physiologic and biochemical basis for the procedure and its postoperative appearance is necessary for appropriate roentgenographic evaluation and the radiographic recognition of complications.

  8. Cosmological principle

    International Nuclear Information System (INIS)

    Wesson, P.S.

    1979-01-01

    The Cosmological Principle states: the universe looks the same to all observers regardless of where they are located. To most astronomers today the Cosmological Principle means the universe looks the same to all observers because density of the galaxies is the same in all places. A new Cosmological Principle is proposed. It is called the Dimensional Cosmological Principle. It uses the properties of matter in the universe: density (rho), pressure (p), and mass (m) within some region of space of length (l). The laws of physics require incorporation of constants for gravity (G) and the speed of light (C). After combining the six parameters into dimensionless numbers, the best choices are: 8πGl 2 rho/c 2 , 8πGl 2 rho/c 4 , and 2 Gm/c 2 l (the Schwarzchild factor). The Dimensional Cosmological Principal came about because old ideas conflicted with the rapidly-growing body of observational evidence indicating that galaxies in the universe have a clumpy rather than uniform distribution

  9. Solution of 3D inverse scattering problems by combined inverse equivalent current and finite element methods

    International Nuclear Information System (INIS)

    Kılıç, Emre; Eibert, Thomas F.

    2015-01-01

    An approach combining boundary integral and finite element methods is introduced for the solution of three-dimensional inverse electromagnetic medium scattering problems. Based on the equivalence principle, unknown equivalent electric and magnetic surface current densities on a closed surface are utilized to decompose the inverse medium problem into two parts: a linear radiation problem and a nonlinear cavity problem. The first problem is formulated by a boundary integral equation, the computational burden of which is reduced by employing the multilevel fast multipole method (MLFMM). Reconstructed Cauchy data on the surface allows the utilization of the Lorentz reciprocity and the Poynting's theorems. Exploiting these theorems, the noise level and an initial guess are estimated for the cavity problem. Moreover, it is possible to determine whether the material is lossy or not. In the second problem, the estimated surface currents form inhomogeneous boundary conditions of the cavity problem. The cavity problem is formulated by the finite element technique and solved iteratively by the Gauss–Newton method to reconstruct the properties of the object. Regularization for both the first and the second problems is achieved by a Krylov subspace method. The proposed method is tested against both synthetic and experimental data and promising reconstruction results are obtained

  10. Solution of 3D inverse scattering problems by combined inverse equivalent current and finite element methods

    Energy Technology Data Exchange (ETDEWEB)

    Kılıç, Emre, E-mail: emre.kilic@tum.de; Eibert, Thomas F.

    2015-05-01

    An approach combining boundary integral and finite element methods is introduced for the solution of three-dimensional inverse electromagnetic medium scattering problems. Based on the equivalence principle, unknown equivalent electric and magnetic surface current densities on a closed surface are utilized to decompose the inverse medium problem into two parts: a linear radiation problem and a nonlinear cavity problem. The first problem is formulated by a boundary integral equation, the computational burden of which is reduced by employing the multilevel fast multipole method (MLFMM). Reconstructed Cauchy data on the surface allows the utilization of the Lorentz reciprocity and the Poynting's theorems. Exploiting these theorems, the noise level and an initial guess are estimated for the cavity problem. Moreover, it is possible to determine whether the material is lossy or not. In the second problem, the estimated surface currents form inhomogeneous boundary conditions of the cavity problem. The cavity problem is formulated by the finite element technique and solved iteratively by the Gauss–Newton method to reconstruct the properties of the object. Regularization for both the first and the second problems is achieved by a Krylov subspace method. The proposed method is tested against both synthetic and experimental data and promising reconstruction results are obtained.

  11. Progress in classical and quantum variational principles

    International Nuclear Information System (INIS)

    Gray, C G; Karl, G; Novikov, V A

    2004-01-01

    We review the development and practical uses of a generalized Maupertuis least action principle in classical mechanics in which the action is varied under the constraint of fixed mean energy for the trial trajectory. The original Maupertuis (Euler-Lagrange) principle constrains the energy at every point along the trajectory. The generalized Maupertuis principle is equivalent to Hamilton's principle. Reciprocal principles are also derived for both the generalized Maupertuis and the Hamilton principles. The reciprocal Maupertuis principle is the classical limit of Schroedinger's variational principle of wave mechanics and is also very useful to solve practical problems in both classical and semiclassical mechanics, in complete analogy with the quantum Rayleigh-Ritz method. Classical, semiclassical and quantum variational calculations are carried out for a number of systems, and the results are compared. Pedagogical as well as research problems are used as examples, which include nonconservative as well as relativistic systems. '... the most beautiful and important discovery of Mechanics.' Lagrange to Maupertuis (November 1756)

  12. What is correct: equivalent dose or dose equivalent

    International Nuclear Information System (INIS)

    Franic, Z.

    1994-01-01

    In Croatian language some physical quantities in radiation protection dosimetry have not precise names. Consequently, in practice either terms in English or mathematical formulas are used. The situation is even worse since the Croatian language only a limited number of textbooks, reference books and other papers are available. This paper compares the concept of ''dose equivalent'' as outlined in International Commission on Radiological Protection (ICRP) recommendations No. 26 and newest, conceptually different concept of ''equivalent dose'' which is introduced in ICRP 60. It was found out that Croatian terminology is both not uniform and unprecise. For the term ''dose equivalent'' was, under influence of Russian and Serbian languages, often used as term ''equivalent dose'' even from the point of view of ICRP 26 recommendations, which was not justified. Unfortunately, even now, in Croatia the legal unit still ''dose equivalent'' defined as in ICRP 26, but the term used for it is ''equivalent dose''. Therefore, in Croatian legislation a modified set of quantities introduced in ICRP 60, should be incorporated as soon as possible

  13. New BRDF Model for Desert and Gobi Using Equivalent Mirror Plane Method, Establishment and Validation

    Science.gov (United States)

    Li, Y.; Rong, Z.

    2017-12-01

    The surface Bidirectional Reflectance Distribution Function (BRDF) is a key parameter that affects the vicarious calibration accuracy of visible channel remote sensing instrument. In the past 30 years, many studies have been made and a variety of models have been established. Among them, the Ross-li model was highly approved and widely used. Unfortunately, the model doesn't suitable for desert and Gobi quite well because of the scattering kernel it contained, needs the factors such as plant height and plant spacing. A new BRDF model for surface without vegetation, which is mainly used in remote sensing vicarious calibration, is established. That was called Equivalent Mirror Plane (EMP) BRDF. It is used to characterize the bidirectional reflectance of the near Lambertian surface. The accuracy of the EMP BRDF model is validated by the directional reflectance data measured on the Dunhuang Gobi and compared to the Ross-li model. Results show that the regression accuracy of the new model is 0.828, which is similar to the Ross-li model (0.825). Because of the simple form (contains only four polynomials) and simple principle (derived by the Fresnel reflection principle, don't include any vegetation parameters), it is more suitable for near Lambertian surface, such as Gobi, desert, Lunar and reference panel. Results also showed that the new model could also maintain a high accuracy and stability in sparse observation, which is very important for the retrieval requirements of daily updating BRDF remote sensing products.

  14. Zymography Principles.

    Science.gov (United States)

    Wilkesman, Jeff; Kurz, Liliana

    2017-01-01

    Zymography, the detection, identification, and even quantification of enzyme activity fractionated by gel electrophoresis, has received increasing attention in the last years, as revealed by the number of articles published. A number of enzymes are routinely detected by zymography, especially with clinical interest. This introductory chapter reviews the major principles behind zymography. New advances of this method are basically focused towards two-dimensional zymography and transfer zymography as will be explained in the rest of the chapters. Some general considerations when performing the experiments are outlined as well as the major troubleshooting and safety issues necessary for correct development of the electrophoresis.

  15. Basic principles

    International Nuclear Information System (INIS)

    Wilson, P.D.

    1996-01-01

    Some basic explanations are given of the principles underlying the nuclear fuel cycle, starting with the physics of atomic and nuclear structure and continuing with nuclear energy and reactors, fuel and waste management and finally a discussion of economics and the future. An important aspect of the fuel cycle concerns the possibility of ''closing the back end'' i.e. reprocessing the waste or unused fuel in order to re-use it in reactors of various kinds. The alternative, the ''oncethrough'' cycle, discards the discharged fuel completely. An interim measure involves the prolonged storage of highly radioactive waste fuel. (UK)

  16. Thermal versus high pressure processing of carrots: A comparative pilot-scale study on equivalent basis

    NARCIS (Netherlands)

    Vervoort, L.; Plancken, Van der L.; Grauwet, T.; Verlinde, P.; Matser, A.M.; Hendrickx, M.; Loey, van A.

    2012-01-01

    This report describes the first study comparing different high pressure (HP) and thermal treatments at intensities ranging from mild pasteurization to sterilization conditions. To allow a fair comparison, the processing conditions were selected based on the principles of equivalence. Moreover,

  17. Symmetries of dynamically equivalent theories

    Energy Technology Data Exchange (ETDEWEB)

    Gitman, D.M.; Tyutin, I.V. [Sao Paulo Univ., SP (Brazil). Inst. de Fisica; Lebedev Physics Institute, Moscow (Russian Federation)

    2006-03-15

    A natural and very important development of constrained system theory is a detail study of the relation between the constraint structure in the Hamiltonian formulation with specific features of the theory in the Lagrangian formulation, especially the relation between the constraint structure with the symmetries of the Lagrangian action. An important preliminary step in this direction is a strict demonstration, and this is the aim of the present article, that the symmetry structures of the Hamiltonian action and of the Lagrangian action are the same. This proved, it is sufficient to consider the symmetry structure of the Hamiltonian action. The latter problem is, in some sense, simpler because the Hamiltonian action is a first-order action. At the same time, the study of the symmetry of the Hamiltonian action naturally involves Hamiltonian constraints as basic objects. One can see that the Lagrangian and Hamiltonian actions are dynamically equivalent. This is why, in the present article, we consider from the very beginning a more general problem: how the symmetry structures of dynamically equivalent actions are related. First, we present some necessary notions and relations concerning infinitesimal symmetries in general, as well as a strict definition of dynamically equivalent actions. Finally, we demonstrate that there exists an isomorphism between classes of equivalent symmetries of dynamically equivalent actions. (author)

  18. Conditions for equivalence of statistical ensembles in nuclear multifragmentation

    International Nuclear Information System (INIS)

    Mallik, Swagata; Chaudhuri, Gargi

    2012-01-01

    Statistical models based on canonical and grand canonical ensembles are extensively used to study intermediate energy heavy-ion collisions. The underlying physical assumption behind canonical and grand canonical models is fundamentally different, and in principle agree only in the thermodynamical limit when the number of particles become infinite. Nevertheless, we show that these models are equivalent in the sense that they predict similar results if certain conditions are met even for finite nuclei. In particular, the results converge when nuclear multifragmentation leads to the formation of predominantly nucleons and low mass clusters. The conditions under which the equivalence holds are amenable to present day experiments.

  19. BH3105 type neutron dose equivalent meter of high sensitivity

    International Nuclear Information System (INIS)

    Ji Changsong; Zhang Enshan; Yang Jianfeng; Zhang Hong; Huang Jiling

    1995-10-01

    It is noted that to design a neutron dose meter of high sensitivity is almost impossible in the frame of traditional designing principle--'absorption net principle'. Based on a newly proposed principle of obtaining neutron dose equi-biological effect adjustment--' absorption stick principle', a brand-new neutron dose-equivalent meter with high neutron sensitivity BH3105 has been developed. Its sensitivity reaches 10 cps/(μSv·h -1 ), which is 18∼40 times higher than one of foreign products of the same kind and is 10 4 times higher than that of domestic FJ342 neutron rem-meter. BH3105 has a measurement range from 0.1μSv/h to 1 Sv/h which is 1 or 2 orders wider than that of the other's. It has the advanced properties of gamma-resistance, energy response, orientation, etc. (6 tabs., 5 figs.)

  20. Teleparallel equivalent of Lovelock gravity

    Science.gov (United States)

    González, P. A.; Vásquez, Yerko

    2015-12-01

    There is a growing interest in modified gravity theories based on torsion, as these theories exhibit interesting cosmological implications. In this work inspired by the teleparallel formulation of general relativity, we present its extension to Lovelock gravity known as the most natural extension of general relativity in higher-dimensional space-times. First, we review the teleparallel equivalent of general relativity and Gauss-Bonnet gravity, and then we construct the teleparallel equivalent of Lovelock gravity. In order to achieve this goal, we use the vielbein and the connection without imposing the Weitzenböck connection. Then, we extract the teleparallel formulation of the theory by setting the curvature to null.

  1. Variational principles of fluid mechanics and electromagnetism: imposition and neglect of the Lin constraint

    International Nuclear Information System (INIS)

    Allen, R.R. Jr.

    1987-01-01

    The Lin constraint has been utilized by a number of authors who have sought to develop Eulerian variational principles in both fluid mechanics and electromagnetics (or plasmadynamics). This dissertation first reviews the work of earlier authors concerning the development of variational principles in both the Eulerian and Lagrangian nomenclatures. In the process, it is shown whether or not the Euler-Lagrange equations that result from the variational principles are equivalent to the generally accepted equations of motion. In particular, it is shown in the case of several Eulerian variational principles that imposition of the Lin constraint results in Euler-Lagrange equations equivalent to the generally accepted equations of motion, whereas neglect of the Lin constraint results in restrictive Euler-Lagrange equations. In an effort to improve the physical motivation behind introduction of the Lin constraint, a new variational constraint is developed based on teh concept of surface forces within a fluid. Additionally, it is shown that a quantity often referred to as the canonical momentum of a charged fluid is not always a constant of the motion of the fluid; and it is demonstrated that there does not exist an unconstrained Eulerian variational principle giving rise to the generally accepted equations of motion for both a perfect fluid and a cold, electromagnetic fluid

  2. First-principles study of the (001) surface of cubic Ba{sub 0.5}Sr{sub 0.5}TiO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yuan Xu [Computational Materials Science Center, National Institute for Materials Science, Tsukuba 305-0044 (Japan); Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China)

    2008-06-15

    We have theoretically investigated basic properties of the (001) surface of cubic Ba{sub 0.5}Sr{sub 0.5}TiO{sub 3} (BST) by the plane-wave pseudopotential method within the local-density approximation. For the BaSrO{sub 2}-terminated surface, the surface-layer Sr atoms move inward and the surface-layer Ba atoms move outward. Moreover, the displacement of the surface-layer Sr atoms is much larger than the surface-layer Ba atoms. The rumpling of the BaSrO{sub 2}-terminated surface is much larger than that of the Ti{sub 2}O{sub 4}-terminated one. The surface state appears in the band structure of the Ti{sub 2}O{sub 4}-terminated surface of BST. Based on the results of the calculated grand thermodynamic potential, only the BaSrO{sub 2}-terminated surface can exist in the (001) surface of cubic BST. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  3. First-principles study of the (001) surface of cubic Ba0.5Sr0.5TiO3

    International Nuclear Information System (INIS)

    Wang, Yuan Xu

    2008-01-01

    We have theoretically investigated basic properties of the (001) surface of cubic Ba 0.5 Sr 0.5 TiO 3 (BST) by the plane-wave pseudopotential method within the local-density approximation. For the BaSrO 2 -terminated surface, the surface-layer Sr atoms move inward and the surface-layer Ba atoms move outward. Moreover, the displacement of the surface-layer Sr atoms is much larger than the surface-layer Ba atoms. The rumpling of the BaSrO 2 -terminated surface is much larger than that of the Ti 2 O 4 -terminated one. The surface state appears in the band structure of the Ti 2 O 4 -terminated surface of BST. Based on the results of the calculated grand thermodynamic potential, only the BaSrO 2 -terminated surface can exist in the (001) surface of cubic BST. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  4. Replacement of the V3 domain in the surface subunit of the feline immunodeficiency virus envelope glycoprotein with the equivalent region of a T cell-tropic human immunodeficiency virus type 1 results in a chimeric surface protein that efficiently binds to CXCR4.

    Science.gov (United States)

    González, Silvia A; Falcón, Juan I; Affranchino, José L

    2014-03-01

    Feline immunodeficiency virus (FIV) and the T cell-tropic strains of human immunodeficiency virus type 1 (HIV-1) share the use of the chemokine receptor CXCR4 for cell entry. To study this process further we developed a cell surface binding assay based on the expression of a soluble version of the FIV SU C-terminally tagged with the influenza virus hemagglutinin epitope (HA). The specificity of the assay was demonstrated by the following evidence: (1) the SU-HA protein bound to HeLa cells that express CXCR4 but not to MDCK cells that lack this chemokine receptor; and (2) binding of the SU-HA to HeLa cells was blocked by incubation with the CXCR4 antagonist AMD3100 as well as with the anti-CXCR4 monoclonal antibody (MAb) 12G5. Deletion of the V3 region from the FIV SU glycoprotein abolished its ability to bind CXCR4-expressing cells. Remarkably, substitution of the V3 domain of the FIV SU by the equivalent region of the HIV-1 NL4-3 isolate resulted in efficient cell surface binding of the chimeric SU protein to CXCR4. Moreover, transfection of MDCK cells with a plasmid encoding human CXCR4 allowed the association of the chimeric SU-HA glycoprotein to the transfected cells. Interestingly, while cell binding of the chimeric FIV-HIV SU was inhibited by an anti-HIV-1 V3 MAb, its association with CXCR4 was found to be resistant to AMD3100. Of note, the chimeric FIV-HIV Env glycoprotein was capable of promoting CXCR4-dependent cell-to-cell fusion.

  5. EQUIVALENCE VERSUS NON-EQUIVALENCE IN ECONOMIC TRANSLATION

    Directory of Open Access Journals (Sweden)

    Cristina, Chifane

    2012-01-01

    Full Text Available This paper aims at highlighting the fact that “equivalence” represents a concept worth revisiting and detailing upon when tackling the translation process of economic texts both from English into Romanian and from Romanian into English. Far from being exhaustive, our analysis will focus upon the problems arising from the lack of equivalence at the word level. Consequently, relevant examples from the economic field will be provided to account for the following types of non-equivalence at word level: culturespecific concepts; the source language concept is not lexicalised in the target language; the source language word is semantically complex; differences in physical and interpersonal perspective; differences in expressive meaning; differences in form; differences in frequency and purpose of using specific forms and the use of loan words in the source text. Likewise, we shall illustrate a number of translation strategies necessary to deal with the afore-mentioned cases of non-equivalence: translation by a more general word (superordinate; translation by a more neutral/less expressive word; translation by cultural substitution; translation using a loan word or loan word plus explanation; translation by paraphrase using a related word; translation by paraphrase using unrelated words; translation by omission and translation by illustration.

  6. CHx adsorption (x = 1-4) and thermodynamic stability on the CeO2(111) surface: A first-principles investigation

    KAUST Repository

    Fronzi, Marco; Piccinin, Simone; Delley, Bernard T.; Traversa, Enrico; Stampfl, Catherine M.

    2014-01-01

    We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface and the one with oxygen vacancies are considered. We study the geometries, energetics and electronic structures of various configurations of these molecules adsorbed on the surface in vacuum, and we extend the analysis to realistic environmental conditions. A phase diagram of the adsorbate-surface system is constructed and relevant transition phases are analyzed in detail, showing the conditions where partial oxidation of methane can occur. © 2014 The Royal Society of Chemistry.

  7. Influence of water, dihydrogen and dioxygen on the stability of the Cr2O3 surface: A first-principles investigation

    Science.gov (United States)

    Souvi, Sidi M. O.; Badawi, Michael; Virot, François; Cristol, Sylvain; Cantrel, Laurent; Paul, Jean-François

    2017-12-01

    In this theoretical work, the stability of α-Cr2O3 surfaces in various oxidizing and reducing environments has been investigated. The electronic structure calculations, the magnetic properties of the bulk and surfaces have been explored within the DFT+U framework. Investigating a large number of possible terminations we show that the oxidation promotes the formation of a chromyl surface in agreement with the existing literature. We show that the hydrogenation of bare chromia surface is not thermodynamically favored, however, adding hydrogen to the chromyl surface leads to a very stable hydroxide termination. Regarding water adsorption, we discuss the differences between the experiment results published in (M. A. Henderson, S. A. Chambers, Surf. Sci. 449 (2000) 135) leading to a fully hydrated surface and those published in (V. Maurice, S. Cadot, P. Marcus, Surf. Sci. 471 (2001) 43) leading to a fully hydroxylated surface. Finally we present a new hydrated surface (fully hydroxylated surface) noted [-Cr2-(OH)3], which is consistent with experimental observations.

  8. Integrable topological billiards and equivalent dynamical systems

    Science.gov (United States)

    Vedyushkina, V. V.; Fomenko, A. T.

    2017-08-01

    We consider several topological integrable billiards and prove that they are Liouville equivalent to many systems of rigid body dynamics. The proof uses the Fomenko-Zieschang theory of invariants of integrable systems. We study billiards bounded by arcs of confocal quadrics and their generalizations, generalized billiards, where the motion occurs on a locally planar surface obtained by gluing several planar domains isometrically along their boundaries, which are arcs of confocal quadrics. We describe two new classes of integrable billiards bounded by arcs of confocal quadrics, namely, non-compact billiards and generalized billiards obtained by gluing planar billiards along non-convex parts of their boundaries. We completely classify non-compact billiards bounded by arcs of confocal quadrics and study their topology using the Fomenko invariants that describe the bifurcations of singular leaves of the additional integral. We study the topology of isoenergy surfaces for some non-convex generalized billiards. It turns out that they possess exotic Liouville foliations: the integral trajectories of the billiard that lie on some singular leaves admit no continuous extension. Such billiards appear to be leafwise equivalent to billiards bounded by arcs of confocal quadrics in the Minkowski metric.

  9. Modelling of Airship Flight Mechanics by the Projection Equivalent Method

    OpenAIRE

    Frantisek Jelenciak; Michael Gerke; Ulrich Borgolte

    2015-01-01

    This article describes the projection equivalent method (PEM) as a specific and relatively simple approach for the modelling of aircraft dynamics. By the PEM it is possible to obtain a mathematic al model of the aerodynamic forces and momentums acting on different kinds of aircraft during flight. For the PEM, it is a characteristic of it that - in principle - it provides an acceptable regression model of aerodynamic forces and momentums which exhibits reasonable and plausible behaviour from a...

  10. Assaults by Mentally Disordered Offenders in Prison: Equity and Equivalence.

    Science.gov (United States)

    Hales, Heidi; Dixon, Amy; Newton, Zoe; Bartlett, Annie

    2016-06-01

    Managing the violent behaviour of mentally disordered offenders (MDO) is challenging in all jurisdictions. We describe the ethical framework and practical management of MDOs in England and Wales in the context of the move to equivalence of healthcare between hospital and prison. We consider the similarities and differences between prison and hospital management of the violent and challenging behaviours of MDOs. We argue that both types of institution can learn from each other and that equivalence of care should extend to equivalence of criminal proceedings in court and prisons for MDOs. We argue that any adjudication process in prison for MDOs is enhanced by the relevant involvement of mental health professionals and the articulation of the ethical principles underpinning health and criminal justice practices.

  11. First-principles study of magnetic properties of stoichiometric and O deficient low-index surfaces of rutile SnO{sub 2} and TiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Han, Ruilin; Yang, Hui [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012 (China); Wang, Dingdi [Department of Physics, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong (China); Du, Xiaobo [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012 (China); Yan, Yu, E-mail: yanyu@jlu.edu.cn [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012 (China)

    2015-01-15

    In consideration of experimental evidences of O vacancies or/and surface state as the possible origin of d{sup 0} ferromagnetism in SnO{sub 2} and TiO{sub 2}, the electronic structure and magnetic properties of stoichiometric and O deficient (110), (100), (101) and (001) surfaces of rutile SnO{sub 2} and TiO{sub 2} are investigated using first-principles calculations. The calculations show that the stoichiometric (110), (100), (101) and (001) surfaces of rutile SnO{sub 2} and TiO{sub 2} are nonmagnetic. The O vacancy at these low-index surfaces of SnO{sub 2} do not induce magnetic moment due to extended character of 5s and 5p orbitals of the reduced Sn atom, while the vacancy at the low-index surfaces of TiO{sub 2} produce spin splitting defect states in the band gap, resulting in the formation of magnetic moment of 2.0 μ{sub B}. The induced magnetic moment by surface O vacancy is mainly contributed by partially filled 3d orbitals of the reduced Ti atoms. It is noticed that the magnetic coupling between magnetic moments induced by two O vacancies at the low-index surfaces of rutile TiO{sub 2} are long-range ferromagnetic, which can be explained by the overlap of spin density around the common Ti or O atoms among reduced Ti atoms produced by two O vacancies. - Highlights: • Surface O vacancy does not induce magnetic moment in SnO{sub 2}. • Coupling between the moments induced by O vacancies at surfaces of TiO{sub 2} is ferromagnetic. • d{sup 0} ferromagnetism of TiO{sub 2} can be attributed to surface O vacancy.

  12. Principles of geodynamics

    CERN Document Server

    Scheidegger, Adrian E

    1982-01-01

    Geodynamics is commonly thought to be one of the subjects which provide the basis for understanding the origin of the visible surface features of the Earth: the latter are usually assumed as having been built up by geodynamic forces originating inside the Earth ("endogenetic" processes) and then as having been degrad­ ed by geomorphological agents originating in the atmosphere and ocean ("exogenetic" agents). The modem view holds that the sequence of events is not as neat as it was once thought to be, and that, in effect, both geodynamic and geomorphological processes act simultaneously ("Principle of Antagonism"); however, the division of theoretical geology into the principles of geodynamics and those of theoretical geomorphology seems to be useful for didactic purposes. It has therefore been maintained in the present writer's works. This present treatise on geodynamics is the first part of the author's treatment of theoretical geology, the treatise on Theoretical Geomorphology (also published by the Sprin...

  13. Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations

    Science.gov (United States)

    Feldbauer, Gregor; Wolloch, Michael; Bedolla, Pedro O.; Redinger, Josef; Vernes, András; Mohn, Peter

    2018-03-01

    The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/Cdia) interfaces, respectively, were investigated within the framework of density functional theory (DFT). To this end the approach, contact, and subsequent separation of two atomically flat surfaces consisting of the aforementioned pairs of materials were simulated. These calculations were performed for the clean as well as oxygenated and hydrogenated Al and Cdia surfaces, respectively. Various contact configurations were considered by studying several lateral arrangements of the involved surfaces at the interface. Material transfer is typically possible at interfaces between the investigated clean surfaces; however, the addition of O to the Al and H to the Cdia surfaces was found to hinder material transfer. This passivation occurs because of a significant reduction of the adhesion energy at the examined interfaces, which can be explained by the distinct bonding situations.

  14. The Source Equivalence Acceleration Method

    International Nuclear Information System (INIS)

    Everson, Matthew S.; Forget, Benoit

    2015-01-01

    Highlights: • We present a new acceleration method, the Source Equivalence Acceleration Method. • SEAM forms an equivalent coarse group problem for any spatial method. • Equivalence is also formed across different spatial methods and angular quadratures. • Testing is conducted using OpenMOC and performance is compared with CMFD. • Results show that SEAM is preferable for very expensive transport calculations. - Abstract: Fine-group whole-core reactor analysis remains one of the long sought goals of the reactor physics community. Such a detailed analysis is typically too computationally expensive to be realized on anything except the largest of supercomputers. Recondensation using the Discrete Generalized Multigroup (DGM) method, though, offers a relatively cheap alternative to solving the fine group transport problem. DGM, however, suffered from inconsistencies when applied to high-order spatial methods. While an exact spatial recondensation method was developed and provided full spatial consistency with the fine group problem, this approach substantially increased memory requirements for realistic problems. The method described in this paper, called the Source Equivalence Acceleration Method (SEAM), forms a coarse-group problem which preserves the fine-group problem even when using higher order spatial methods. SEAM allows recondensation to converge to the fine-group solution with minimal memory requirements and little additional overhead. This method also provides for consistency when using different spatial methods and angular quadratures between the coarse group and fine group problems. SEAM was implemented in OpenMOC, a 2D MOC code developed at MIT, and its performance tested against Coarse Mesh Finite Difference (CMFD) acceleration on the C5G7 benchmark problem and on a 361 group version of the problem. For extremely expensive transport calculations, SEAM was able to outperform CMFD, resulting in speed-ups of 20–45 relative to the normal power

  15. Change in concentration distribution and equivalent rate constant with flow velocity in a boundary layer around a catalyst of non-uniform surface activity; Kotai shokubai taihyomen no kassei no fukin`itsusei ni motozuku kankyo sonai nodo bunpu oyobi toka hanno sokudo teisu no ryusoku ni yoru henka

    Energy Technology Data Exchange (ETDEWEB)

    Konno, J [National Institute for Resources and Environment, Tsukuba (Japan)

    1997-09-25

    In a flow system for vapor/solid catalytic reactions, there is a concentration distribution along the external catalyst surface, observed in the vicinity of the surface. Change in the reaction rate constant is followed for the case where the concentration distribution varies by flow. A 2-dimensional numerical model in which flow field and property conditions are simplified is used to analyze the change on the assumption that high-activity and low-activity sites are regularly distributed over the external catalyst surface. The transport equations for the reactants are numerically solved for given flow fields. It is found that the concentration distribution shape and equivalent reaction rate constant are almost the same as those in a stationary system at Pecret number of around 10 or lower, the concentration distribution gradually becomes uniform whereas equivalent rate constant increases as flow rate increases at Pecret number in a range from around 10 to 10{sup 6}, and they are almost constant at Pecret number beyond around 10{sup 6}. 3 refs., 11 figs., 1 tab.

  16. Equivalent statistics and data interpretation.

    Science.gov (United States)

    Francis, Gregory

    2017-08-01

    Recent reform efforts in psychological science have led to a plethora of choices for scientists to analyze their data. A scientist making an inference about their data must now decide whether to report a p value, summarize the data with a standardized effect size and its confidence interval, report a Bayes Factor, or use other model comparison methods. To make good choices among these options, it is necessary for researchers to understand the characteristics of the various statistics used by the different analysis frameworks. Toward that end, this paper makes two contributions. First, it shows that for the case of a two-sample t test with known sample sizes, many different summary statistics are mathematically equivalent in the sense that they are based on the very same information in the data set. When the sample sizes are known, the p value provides as much information about a data set as the confidence interval of Cohen's d or a JZS Bayes factor. Second, this equivalence means that different analysis methods differ only in their interpretation of the empirical data. At first glance, it might seem that mathematical equivalence of the statistics suggests that it does not matter much which statistic is reported, but the opposite is true because the appropriateness of a reported statistic is relative to the inference it promotes. Accordingly, scientists should choose an analysis method appropriate for their scientific investigation. A direct comparison of the different inferential frameworks provides some guidance for scientists to make good choices and improve scientific practice.

  17. Equivalent nozzle in thermomechanical problems

    International Nuclear Information System (INIS)

    Cesari, F.

    1977-01-01

    When analyzing nuclear vessels, it is most important to study the behavior of the nozzle cylinder-cylinder intersection. For the elastic field, this analysis in three dimensions is quite easy using the method of finite elements. The same analysis in the non-linear field becomes difficult for designs in 3-D. It is therefore necessary to resolve a nozzle in two dimensions equivalent to a 3-D nozzle. The purpose of the present work is to find an equivalent nozzle both with a mechanical and thermal load. This has been achieved by the analysis in three dimensions of a nozzle and a nozzle cylinder-sphere intersection, of a different radius. The equivalent nozzle will be a nozzle with a sphere radius in a given ratio to the radius of a cylinder; thus, the maximum equivalent stress is the same in both 2-D and 3-D. The nozzle examined derived from the intersection of a cylindrical vessel of radius R=191.4 mm and thickness T=6.7 mm with a cylindrical nozzle of radius r=24.675 mm and thickness t=1.350 mm, for which the experimental results for an internal pressure load are known. The structure was subdivided into 96 finite, three-dimensional and isoparametric elements with 60 degrees of freedom and 661 total nodes. Both the analysis with a mechanical load as well as the analysis with a thermal load were carried out on this structure according to the Bersafe system. The thermal load consisted of a transient typical of an accident occurring in a sodium-cooled fast reactor, with a peak of the temperature (540 0 C) for the sodium inside the vessel with an insulating argon temperature constant at 525 0 C. The maximum value of the equivalent tension was found in the internal area at the union towards the vessel side. The analysis of the nozzle in 2-D consists in schematizing the structure as a cylinder-sphere intersection, where the sphere has a given relation to the

  18. 21 CFR 26.9 - Equivalence determination.

    Science.gov (United States)

    2010-04-01

    ... 21 Food and Drugs 1 2010-04-01 2010-04-01 false Equivalence determination. 26.9 Section 26.9 Food... Specific Sector Provisions for Pharmaceutical Good Manufacturing Practices § 26.9 Equivalence determination... document insufficient evidence of equivalence, lack of opportunity to assess equivalence or a determination...

  19. Information Leakage from Logically Equivalent Frames

    Science.gov (United States)

    Sher, Shlomi; McKenzie, Craig R. M.

    2006-01-01

    Framing effects are said to occur when equivalent frames lead to different choices. However, the equivalence in question has been incompletely conceptualized. In a new normative analysis of framing effects, we complete the conceptualization by introducing the notion of information equivalence. Information equivalence obtains when no…

  20. Wijsman Orlicz Asymptotically Ideal -Statistical Equivalent Sequences

    Directory of Open Access Journals (Sweden)

    Bipan Hazarika

    2013-01-01

    in Wijsman sense and present some definitions which are the natural combination of the definition of asymptotic equivalence, statistical equivalent, -statistical equivalent sequences in Wijsman sense. Finally, we introduce the notion of Cesaro Orlicz asymptotically -equivalent sequences in Wijsman sense and establish their relationship with other classes.

  1. Equivalence relations of AF-algebra extensions

    Indian Academy of Sciences (India)

    In this paper, we consider equivalence relations of *-algebra extensions and describe the relationship between the isomorphism equivalence and the unitary equivalence. We also show that a certain group homomorphism is the obstruction for these equivalence relations to be the same.

  2. A study of principle and testing of piezoelectric transformer

    International Nuclear Information System (INIS)

    Liu Weiyue; Wang Yanfang; Huang Yihua; Shi Jun

    2002-01-01

    The operating principle and structure of a kind of piezoelectric transformer which can be used in a particle accelerator are investigated. The properties of piezoelectric transformer are tested through equivalent circuit combined with experiment

  3. Mixed field dose equivalent measuring instruments

    International Nuclear Information System (INIS)

    Brackenbush, L.W.; McDonald, J.C.; Endres, G.W.R.; Quam, W.

    1985-01-01

    In the past, separate instruments have been used to monitor dose equivalent from neutrons and gamma rays. It has been demonstrated that it is now possible to measure simultaneously neutron and gamma dose with a single instrument, the tissue equivalent proportional counter (TEPC). With appropriate algorithms dose equivalent can also be determined from the TEPC. A simple ''pocket rem meter'' for measuring neutron dose equivalent has already been developed. Improved algorithms for determining dose equivalent for mixed fields are presented. (author)

  4. Principles of thermodynamics

    CERN Document Server

    Kaufman, Myron

    2002-01-01

    Ideal for one- or two-semester courses that assume elementary knowledge of calculus, This text presents the fundamental concepts of thermodynamics and applies these to problems dealing with properties of materials, phase transformations, chemical reactions, solutions and surfaces. The author utilizes principles of statistical mechanics to illustrate key concepts from a microscopic perspective, as well as develop equations of kinetic theory. The book provides end-of-chapter question and problem sets, some using Mathcad™ and Mathematica™; a useful glossary containing important symbols, definitions, and units; and appendices covering multivariable calculus and valuable numerical methods.

  5. A Cp-theory problem book functional equivalencies

    CERN Document Server

    Tkachuk, Vladimir V

    2016-01-01

    This fourth volume in Vladimir Tkachuk's series on Cp-theory gives reasonably complete coverage of the theory of functional equivalencies through 500 carefully selected problems and exercises. By systematically introducing each of the major topics of Cp-theory, the book is intended to bring a dedicated reader from basic topological principles to the frontiers of modern research. The book presents complete and up-to-date information on the preservation of topological properties by homeomorphisms of function spaces.  An exhaustive theory of t-equivalent, u-equivalent and l-equivalent spaces is developed from scratch.   The reader will also find introductions to the theory of uniform spaces, the theory of locally convex spaces, as well as  the theory of inverse systems and dimension theory. Moreover, the inclusion of Kolmogorov's solution of Hilbert's Problem 13 is included as it is needed for the presentation of the theory of l-equivalent spaces. This volume contains the most important classical re...

  6. Strong and weak adsorption of CO{sub 2} on PuO{sub 2} (1 1 0) surfaces from first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yu, H.L. [Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang 621907 (China); Department of Engineering Physics, Tsinghua University, Beijing 100084 (China); Deng, X.D. [Department of Engineering Physics, Tsinghua University, Beijing 100084 (China); Li, G.; Lai, X.C. [Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang 621907 (China); Meng, D.Q., E-mail: yuhuilong2002@126.com [Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang 621907 (China)

    2014-10-15

    Highlights: • The CO{sub 2} adsorption on PuO{sub 2} (1 1 0) surface was studied by GGA + U. • Both weak and strong adsorptions exist between CO{sub 2} and the PuO{sub 2} (1 1 0) surface. • Electrostatic interactions were involved in the weak interactions. • Covalent bonding was developed in the strong adsorptions. - Abstract: The CO{sub 2} adsorption on plutonium dioxide (PuO{sub 2}) (1 1 0) surface was studied using projector-augmented wave (PAW) method based on density-functional theory corrected for onsite Coulombic interactions (GGA + U). It is found that CO{sub 2} has several different adsorption features on PuO{sub 2} (1 1 0) surface. Both weak and strong adsorptions exist between CO{sub 2} and the PuO{sub 2} (1 1 0) surface. Further investigation of partial density of states (PDOS) and charge density difference on two typical absorption sites reveal that electrostatic interactions were involved in the weak interactions, while covalent bonding was developed in the strong adsorptions.

  7. Rapid, nondestructive estimation of surface polymer layer thickness using attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy and synthetic spectra derived from optical principles.

    Science.gov (United States)

    Weinstock, B André; Guiney, Linda M; Loose, Christopher

    2012-11-01

    We have developed a rapid, nondestructive analytical method that estimates the thickness of a surface polymer layer with high precision but unknown accuracy using a single attenuated total reflection Fourier transform infrared (ATR FT-IR) measurement. Because the method is rapid, nondestructive, and requires no sample preparation, it is ideal as a process analytical technique. Prior to implementation, the ATR FT-IR spectrum of the substrate layer pure component and the ATR FT-IR and real refractive index spectra of the surface layer pure component must be known. From these three input spectra a synthetic mid-infrared spectral matrix of surface layers 0 nm to 10,000 nm thick on substrate is created de novo. A minimum statistical distance match between a process sample's ATR FT-IR spectrum and the synthetic spectral matrix provides the thickness of that sample. We show that this method can be used to successfully estimate the thickness of polysulfobetaine surface modification, a hydrated polymeric surface layer covalently bonded onto a polyetherurethane substrate. A database of 1850 sample spectra was examined. Spectrochemical matrix-effect unknowns, such as the nonuniform and molecularly novel polysulfobetaine-polyetherurethane interface, were found to be minimal. A partial least squares regression analysis of the database spectra versus their thicknesses as calculated by the method described yielded an estimate of precision of ±52 nm.

  8. Investigation of structural, surface morphological, optical properties and first-principles study on electronic and magnetic properties of (Ce, Fe)-co doped ZnO

    International Nuclear Information System (INIS)

    Arul Mary, J.; Judith Vijaya, J.; Bououdina, M.; John Kennedy, L.; Daie, J.H.; Song, Y.

    2015-01-01

    We report on the synthesis of ((Zn 1−2x Ce x Fe x ) O (x=0.00, 0.01, 0.02, 0.03, 0.04 and 0.05)) nanoparticles via microwave combustion by using urea as a fuel. To understand how the dopant influenced the structural, magnetic and optical properties of nanoparticles, it was characterized by using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), diffuse reflectance spectroscopy (DRS), photoluminescence (PL) spectra and vibrating sample magnetometer (VSM). The stability and magnetic properties of Ce and Fe co-doped ZnO were probed by first principle calculations. From the analysis of X-ray diffraction, the samples are identified with the wurtzite crystal structure. The change in lattice parameters, micro-strain, and a small shift in XRD peaks confirms the substitution of co dopants into the ZnO lattice. Morphological investigation of the products revealed the existence of irregular shapes, such as spherical, spherodial and hexagonal. DRS measurements showed a decrease in the energy gap with increasing dopants contents, probably due to an increase in the lattice parameters. PL spectra consist of visible emission, due to the electronic defects, which are related to deep level emissions, such as oxide antisite (O Zn ), interstitial zinc (Zn i ), interstitial oxygen (O i ) and zinc vacancy (V Zn ). Magnetic measurements showed a ferromagnetic behavior for all the doped samples at room temperature. The first principle calculation results showed that the Ce governs the stability, while the Fe adjusts the magnetic characteristics in the Ce and Fe co-doped ZnO

  9. Investigation of structural, surface morphological, optical properties and first-principles study on electronic and magnetic properties of (Ce, Fe)-co doped ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Arul Mary, J. [Catalysis and Nanomaterials Research Laboratory, Department of Chemistry Loyola College, Chennai 600 034 (India); Judith Vijaya, J., E-mail: jjvijayaloyola@yahoo.co.in [Catalysis and Nanomaterials Research Laboratory, Department of Chemistry Loyola College, Chennai 600 034 (India); Bououdina, M. [Departments of Physics, College of Science, University of Bahrain, PO Box 32038 Kingdom of Bahrain (Bahrain); John Kennedy, L. [Materials Division, School of Advanced Sciences, Vellore Institute of Technology (VIT) University, Chennai Campus, Chennai 600 127 (India); Daie, J.H.; Song, Y. [School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, 2 West Wenhua Road, Weiahi 264209 (China)

    2015-01-01

    We report on the synthesis of ((Zn{sub 1−2x}Ce{sub x}Fe{sub x}) O (x=0.00, 0.01, 0.02, 0.03, 0.04 and 0.05)) nanoparticles via microwave combustion by using urea as a fuel. To understand how the dopant influenced the structural, magnetic and optical properties of nanoparticles, it was characterized by using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), diffuse reflectance spectroscopy (DRS), photoluminescence (PL) spectra and vibrating sample magnetometer (VSM). The stability and magnetic properties of Ce and Fe co-doped ZnO were probed by first principle calculations. From the analysis of X-ray diffraction, the samples are identified with the wurtzite crystal structure. The change in lattice parameters, micro-strain, and a small shift in XRD peaks confirms the substitution of co dopants into the ZnO lattice. Morphological investigation of the products revealed the existence of irregular shapes, such as spherical, spherodial and hexagonal. DRS measurements showed a decrease in the energy gap with increasing dopants contents, probably due to an increase in the lattice parameters. PL spectra consist of visible emission, due to the electronic defects, which are related to deep level emissions, such as oxide antisite (O{sub Zn}), interstitial zinc (Zn{sub i}), interstitial oxygen (O{sub i}) and zinc vacancy (V{sub Zn}). Magnetic measurements showed a ferromagnetic behavior for all the doped samples at room temperature. The first principle calculation results showed that the Ce governs the stability, while the Fe adjusts the magnetic characteristics in the Ce and Fe co-doped ZnO.

  10. Nature and structure of aluminum surface sites grafted on silica from a combination of high-field aluminum-27 solid-state NMR spectroscopy and first-principles calculations

    KAUST Repository

    Kerber, Rachel Nathaniel; Kermagoret, Anthony; Callens, Emmanuel; Florian, Pierre A.; Massiot, Dominique; Lesage, Anne; Copé ret, Christophe; Delbecq, Franç oise; Rozanska, Xavier; Sautet, Philippe

    2012-01-01

    The determination of the nature and structure of surface sites after chemical modification of large surface area oxides such as silica is a key point for many applications and challenging from a spectroscopic point of view. This has been, for instance, a long-standing problem for silica reacted with alkylaluminum compounds, a system typically studied as a model for a supported methylaluminoxane and aluminum cocatalyst. While 27Al solid-state NMR spectroscopy would be a method of choice, it has been difficult to apply this technique because of large quadrupolar broadenings. Here, from a combined use of the highest stable field NMR instruments (17.6, 20.0, and 23.5 T) and ultrafast magic angle spinning (>60 kHz), high-quality spectra were obtained, allowing isotropic chemical shifts, quadrupolar couplings, and asymmetric parameters to be extracted. Combined with first-principles calculations, these NMR signatures were then assigned to actual structures of surface aluminum sites. For silica (here SBA-15) reacted with triethylaluminum, the surface sites are in fact mainly dinuclear Al species, grafted on the silica surface via either two terminal or two bridging siloxy ligands. Tetrahedral sites, resulting from the incorporation of Al inside the silica matrix, are also seen as minor species. No evidence for putative tri-coordinated Al atoms has been found. © 2012 American Chemical Society.

  11. Nature and structure of aluminum surface sites grafted on silica from a combination of high-field aluminum-27 solid-state NMR spectroscopy and first-principles calculations

    KAUST Repository

    Kerber, Rachel Nathaniel

    2012-04-18

    The determination of the nature and structure of surface sites after chemical modification of large surface area oxides such as silica is a key point for many applications and challenging from a spectroscopic point of view. This has been, for instance, a long-standing problem for silica reacted with alkylaluminum compounds, a system typically studied as a model for a supported methylaluminoxane and aluminum cocatalyst. While 27Al solid-state NMR spectroscopy would be a method of choice, it has been difficult to apply this technique because of large quadrupolar broadenings. Here, from a combined use of the highest stable field NMR instruments (17.6, 20.0, and 23.5 T) and ultrafast magic angle spinning (>60 kHz), high-quality spectra were obtained, allowing isotropic chemical shifts, quadrupolar couplings, and asymmetric parameters to be extracted. Combined with first-principles calculations, these NMR signatures were then assigned to actual structures of surface aluminum sites. For silica (here SBA-15) reacted with triethylaluminum, the surface sites are in fact mainly dinuclear Al species, grafted on the silica surface via either two terminal or two bridging siloxy ligands. Tetrahedral sites, resulting from the incorporation of Al inside the silica matrix, are also seen as minor species. No evidence for putative tri-coordinated Al atoms has been found. © 2012 American Chemical Society.

  12. Derived equivalences for group rings

    CERN Document Server

    König, Steffen

    1998-01-01

    A self-contained introduction is given to J. Rickard's Morita theory for derived module categories and its recent applications in representation theory of finite groups. In particular, Broué's conjecture is discussed, giving a structural explanation for relations between the p-modular character table of a finite group and that of its "p-local structure". The book is addressed to researchers or graduate students and can serve as material for a seminar. It surveys the current state of the field, and it also provides a "user's guide" to derived equivalences and tilting complexes. Results and proofs are presented in the generality needed for group theoretic applications.

  13. Atomic structure of the GaAs(001)-c(4x4) surface: first-principles evidence for diversity of heterodimer motifs.

    Science.gov (United States)

    Penev, E; Kratzer, P; Scheffler, M

    2004-10-01

    The GaAs(001)-c(4x4) surface was studied using ab initio atomistic thermodynamics based on density-functional theory calculations. We demonstrate that in a range of stoichiometries, between those of the conventional three As-dimer and the new three Ga-As-dimer models, there exists a diversity of atomic structures featuring Ga-As heterodimers. These results fully explain the experimental scanning tunneling microscopy images and are likely to be relevant also to the c(4x4)-reconstructed (001) surfaces of other III-V semiconductors.

  14. Calculation methods for determining dose equivalent

    International Nuclear Information System (INIS)

    Endres, G.W.R.; Tanner, J.E.; Scherpelz, R.I.; Hadlock, D.E.

    1987-11-01

    A series of calculations of neutron fluence as a function of energy in an anthropomorphic phantom was performed to develop a system for determining effective dose equivalent for external radiation sources. Critical organ dose equivalents are calculated and effective dose equivalents are determined using ICRP-26 [1] methods. Quality factors based on both present definitions and ICRP-40 definitions are used in the analysis. The results of these calculations are presented and discussed. The effective dose equivalent determined using ICRP-26 methods is significantly smaller than the dose equivalent determined by traditional methods. No existing personnel dosimeter or health physics instrument can determine effective dose equivalent. At the present time, the conversion of dosimeter response to dose equivalent is based on calculations for maximal or ''cap'' values using homogeneous spherical or cylindrical phantoms. The evaluated dose equivalent is, therefore, a poor approximation of the effective dose equivalent as defined by ICRP Publication 26. 3 refs., 2 figs., 1 tab

  15. Surface anisotropy of iron oxide nanoparticles and slabs from first principles: Influence of coatings and ligands as a test of the Heisenberg model

    Energy Technology Data Exchange (ETDEWEB)

    Brymora, Katarzyna; Calvayrac, Florent, E-mail: Florent.Calvayrac@univ-lemans.fr

    2017-07-15

    Highlights: • A new method is given to extract surface anisotropies from ab initio calculations. • Heisenberg model for magnetic clusters and surfaces is validated in simple cases. • Ligands, metallic clusters, or coatings degrade the validity of the Heisenberg model. • Values for surface anisotropies, volume anisotropies, exchange constants are computed. • Results are in agreement with experimental data, previous theoretical findings. - Abstract: We performed ab initio computations of the magnetic properties of simple iron oxide clusters and slabs. We considered an iron oxide cluster functionalized by a molecule or glued to a gold cluster of the same size. We also considered a magnetite slab coated by cobalt oxide or a mixture of iron oxide and cobalt oxide. The changes in magnetic behavior were explored using constrained magnetic calculations. A possible value for the surface anisotropy was estimated from the fit of a classical Heisenberg model on ab initio results. The value was found to be compatible with estimations obtained by other means, or inferred from experimental results. The addition of a ligand, coating, or of a metallic nanoparticle to the systems degraded the quality of the description by the Heisenberg Hamiltonian. Proposing a change in the anisotropies allowing for the proportion of each transition atom we could get a much better description of the magnetism of series of hybrid cobalt and iron oxide systems.

  16. Modeling Ruthenium-Dye-Sensitized TiO2 Surfaces Exposing the (001) or (101) Faces: A First-Principles Investigation

    Czech Academy of Sciences Publication Activity Database

    De Angelis, F.; Vitillaro, G.; Kavan, Ladislav; Nazeeruddin, M. K.; Grätzel, M.

    2012-01-01

    Roč. 116, č. 34 (2012), s. 18124-18131 ISSN 1932-7447 R&D Projects: GA AV ČR IAA400400804; GA AV ČR KAN200100801 Institutional support: RVO:61388955 Keywords : Dye-sensitized solar cells * density-functional theory * anatase TiO2 surfaces Subject RIV: CG - Electrochemistry Impact factor: 4.814, year: 2012

  17. First principles study of elemental mercury (Hg{sup 0}) adsorption on low index CoMnO{sub 3} surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Wenchao; Su, Pingru; Tang, Qingli; Cheng, Zhiwen [School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240 (China); Shen, Zhemin, E-mail: zmshen@sjtu.edu.cn [School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai, 200240 (China); Fan, Maohong [Department of Chemical and Petroleum Engineering, University of Wyoming, Laramie, Wyoming, 82071 (United States); School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, Georgia, 30332 (United States)

    2017-06-30

    Highlights: • Hg{sup 0} adsorption on low index CoMnO{sub 3} surface was predicted by DFT method. • Hg{sup 0} is adsorbed on the CoMnO{sub 3} surface with chemisorption interaction. • Hg{sup 0} has highest adsorption energy on CoMnO{sub 3} (1 0 0) surface with Hg-Mn mechanism. • The electron transfer of Hg{sup 0} has positive relationship with adsorption energy. - Abstract: The density functional theory (DFT) is applied to predict elemental mercury (Hg{sup 0}) adsorption on CoMnO{sub 3} surface for the first time. GGA/PBE functional were selected to determine the potential Hg{sup 0} capture mechanisms. The results show that Hg{sup 0} has good affinity with CoMnO{sub 3} surfaces with chemical adsorption. The adsorption energy of Hg{sup 0}-CoMnO{sub 3} (1 0 0), Hg{sup 0}-CoMnO{sub 3} (1 0 1) and Hg{sup 0}-CoMnO{sub 3} (1 1 0) are −85.225, −72.305 and −70.729 kJ/mol, respectively. The Hg-Mn and Hg-Co mechanisms were revealed on low index surfaces. Hg{sup 0} was oxidized to its valence state of 0.236 on Mn site in CoMnO{sub 3} (1 0 0) surface. The Hg-Co interaction mechanism occurred on Hg{sup 0}-CoMnO{sub 3} (1 0 1) and Hg{sup 0}-CoMnO{sub 3} (1 1 0) with 0.209e{sup −} and 0.189e{sup −} transformation, respectively. The PDOS analysis shows that Hg-Mn interaction depends on the hybridization of Hg(s- and d-orbitals) and Mn (s-, p- and d- orbitals). However, Hg-Co interaction stems from s- and d- orbitals of Hg, which only overlapping with d- and p- orbital of Co. Both the adsorption energy and electronic structure analysis indicated that CoMnO{sub 3} catalyst performed excellent in Hg{sup 0} oxidation. Exposing CoMnO{sub 3} (1 0 0) is most favorable in Hg{sup 0} control, which provides theoretical instruction on certain crystal plane synthesis in experiment.

  18. Adsorption and dissociation of H{sub 2}S on Mo{sub 2}C(001) surface-A first-principle study

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Dianling; Guo, Wenyue, E-mail: wyguo@upc.edu.cn; Liu, Yunjie; Chi, Yuhua

    2015-10-01

    Highlights: • Adsorption of reactants, intermediates involved was investigated. • The Mulliken charge and partial density of states were analyzed. • The dissociation mechanism was investigated. • The optimal pathway for the dissociation of H{sub 2}S on the Mo{sub 2}C(001) surface was given. - Abstract: The adsorption and decomposition reaction mechanisms of H{sub 2}S on Mo{sub 2}C(001) has been systematically studied using self-consistent periodic density functional theory. Results show that the molecular of H{sub 2}S is adsorbed either on the Mo top site or bridge site. Mulliken population analysis and density of states for H{sub 2}S/Mo-terminated Mo{sub 2}C(001) adsorption system are examined to confirm the adsorption mechanism of H{sub 2}S with the Mo{sub 2}C(001) surface, which can involve the donation of charge from the “s lone pair electrons” that are LUMO orbitals into the surface and the back donation of electrons from the surface into the HOMO orbital. The optimal pathway for the dissociation of H{sub 2}S on the Mo{sub 2}C(001) surface can be H{sub 2}S{sub top} → SH{sub fcc} + H{sub fcc} → S{sub fcc} + H{sub fcc} + H{sub fcc}. The first step is the rate-determining step because it has the smallest rate constant among the possible reactions pathways.

  19. First-principles analysis of C2H2 molecule diffusion and its dissociation process on the ferromagnetic bcc-Fe(110) surface

    International Nuclear Information System (INIS)

    Ikeda, Minoru; Yamasaki, Takahiro; Kaneta, Chioko

    2010-01-01

    Using the projector-augmented plane wave method, we study diffusion and dissociation processes of C 2 H 2 molecules on the ferromagnetic bcc-Fe(110) surface and investigate the formation process of graphene created by C 2 H 2 molecules. The most stable site for C 2 H 2 on the Fe surface is a hollow site and its adsorption energy is - 3.5 eV. In order to study the diffusion process of the C 2 H 2 molecule, the barrier height energies for the C atom, C 2 -dimer and CH as well as the C 2 H 2 molecule are estimated using the nudged elastic band method. The barrier height energy for C 2 H 2 is 0.71 eV and this indicates that the C 2 H 2 diffuses easily on this FM bcc-Fe(110) surface. We further investigate the two step dissociation process of C 2 H 2 on Fe. The first step is the dissociation of C 2 H 2 into C 2 H and H, and the second step is that of C 2 H into C 2 and H. Their dissociation energies are 0.9 and 1.2 eV, respectively. These energies are relatively small compared to the dissociation energy 7.5 eV of C 2 H 2 into C 2 H and H in the vacuum. Thus, the Fe surface shows catalytic effects. We further investigate the initial formation process of graphene by increasing the coverage of C 2 H 2 . The formation process of the benzene molecule on the FM bcc(110) surface is also discussed. We find that there exists a critical coverage of C 2 H 2 which characterizes the beginning of the formation of the graphene.

  20. First-principles analysis of C2H2 molecule diffusion and its dissociation process on the ferromagnetic bcc-Fe110 surface.

    Science.gov (United States)

    Ikeda, Minoru; Yamasaki, Takahiro; Kaneta, Chioko

    2010-09-29

    Using the projector-augmented plane wave method, we study diffusion and dissociation processes of C(2)H(2) molecules on the ferromagnetic bcc-Fe(110) surface and investigate the formation process of graphene created by C(2)H(2) molecules. The most stable site for C(2)H(2) on the Fe surface is a hollow site and its adsorption energy is - 3.5 eV. In order to study the diffusion process of the C(2)H(2) molecule, the barrier height energies for the C atom, C(2)-dimer and CH as well as the C(2)H(2) molecule are estimated using the nudged elastic band method. The barrier height energy for C(2)H(2) is 0.71 eV and this indicates that the C(2)H(2) diffuses easily on this FM bcc-Fe(110) surface. We further investigate the two step dissociation process of C(2)H(2) on Fe. The first step is the dissociation of C(2)H(2) into C(2)H and H, and the second step is that of C(2)H into C(2) and H. Their dissociation energies are 0.9 and 1.2 eV, respectively. These energies are relatively small compared to the dissociation energy 7.5 eV of C(2)H(2) into C(2)H and H in the vacuum. Thus, the Fe surface shows catalytic effects. We further investigate the initial formation process of graphene by increasing the coverage of C(2)H(2). The formation process of the benzene molecule on the FM bcc(110) surface is also discussed. We find that there exists a critical coverage of C(2)H(2) which characterizes the beginning of the formation of the graphene.

  1. Effects of structure of fatty acid collectors on the adsorption of fluorapatite (0 0 1) surface: A first-principles calculations

    Science.gov (United States)

    Xie, Jun; Li, Xianhai; Mao, Song; Li, Longjiang; Ke, Baolin; Zhang, Qin

    2018-06-01

    Effects of carbon chain length, carbon chain isomerism, Cdbnd C double bonds number on fatty acid adsorption on FAP (0 0 1) surface have been investigated based on DFT. The results revealed that fatty acid collector can form stable adsorption configuration at Ca1 (surf) site. Chemical adsorption was formed between O (mole) of fatty acid collector and the Ca1 (surf) of fluorapatite (0 0 1) surface; hydrogen bond adsorption was formed between the H (mole) of fatty acid and the O (surf) of-[PO4]- of FAP (0 0 1) surface. Fatty acid collectors and FAP (0 0 1) surface are bonding by means of the hybridization of O (mole) 2p and Ca (surf) 4d orbitals, H (mole) 1s and O (surf) 2p orbital. The analysis of adsorption energy, DOS, electron density, Mulliken charge population and Mulliken bond population revealed that with the carbon chain growing within certain limits, the absolute value of the adsorption energy and the overlapping area between the DOS curve of O (mole) and Ca (surf) was greater, while that of H (mole) 1s and O (surf) 2p basically remained unchanged. As Cdbnd C double bonds of fatty acids increased within certain limits, the adsorption energy and the overlapping area between the state density curve of O (mole) and Ca (surf), H (mole) and O (surf) basically remained unchanged. The substituent groups of fatty acid changed, the absolute value of the adsorption energy and the overlapping area between the state density curve had a major change. The influence of fatty acids adsorption on FAP (0 0 1) surface depends mainly on the interaction between O (mole) and Ca (surf).

  2. Characterization of solid surfaces

    National Research Council Canada - National Science Library

    Kane, Philip F; Larrabee, Graydon B

    1974-01-01

    .... A comprehensive review of surface analysis, this important volume surveys both principles and techniques of surface characterization, describes instrumentation, and suggests the course of future research...

  3. Characterization of Destrins with Different Dextrose Equivalents

    Directory of Open Access Journals (Sweden)

    Guanglei Li

    2010-07-01

    Full Text Available Dextrins are widely used for their functional properties and prepared by partial hydrolysis of starch using acid, enzymes, or combinations of both. The physiochemical properties of dextrins are dependent on their molecular distribution and oligosaccharide profiles. In this study, scanning electron microscopy (SEM, X-ray diffractometry (XRD, rapid viscoanalysis (RVA, high-performance Liquid Chromatography (HPLC and gel permeation chromatography (GPC were used to characterize dextrins prepared by common neutral and thermostable α-amylase hydrolysis. The dextrin granules displayed irregular surfaces and were badly damaged by the enzyme treatment. They displayed A-type X-ray diffraction patterns with a decrease of intensity of the characteristic diffraction peaks. The RVA profiles showed that the viscosity of dextrin decreased with the increase of its Dextrose Equivalent (DE value. According to HPLC analysis, the molecular weight, degree of polymerization and the composition of oligosaccharides in dextrins were different.

  4. Editorial: New operational dose equivalent quantities

    International Nuclear Information System (INIS)

    Harvey, J.R.

    1985-01-01

    The ICRU Report 39 entitled ''Determination of Dose Equivalents Resulting from External Radiation Sources'' is briefly discussed. Four new operational dose equivalent quantities have been recommended in ICRU 39. The 'ambient dose equivalent' and the 'directional dose equivalent' are applicable to environmental monitoring and the 'individual dose equivalent, penetrating' and the 'individual dose equivalent, superficial' are applicable to individual monitoring. The quantities should meet the needs of day-to-day operational practice, while being acceptable to those concerned with metrological precision, and at the same time be used to give effective control consistent with current perceptions of the risks associated with exposure to ionizing radiations. (U.K.)

  5. First-principles study of structural, electronic, and optical properties of surface defects in GaAs(001) - β2(2x4)

    Science.gov (United States)

    Bacuyag, Dhonny; Escaño, Mary Clare Sison; David, Melanie; Tani, Masahiko

    2018-06-01

    We performed first-principles calculations based on density functional theory (DFT) to investigate the role of point defects in the structural, electronic, and optical properties of the GaAs(001)- β2(2x4). In terms of structural properties, AsGa is the most stable defect structure, consistent with experiments. With respect to the electronic structure, band structures revealed the existence of sub-band and midgap states for all defects. The induced sub-bands and midgap states originated from the redistributions of charges towards these defects and neighboring atoms. The presence of these point defects introduced deep energy levels characteristic of EB3 (0.97 eV), EL4 (0.52 eV), and EL2 (0.82 eV) for AsGa, GaAs, GaV, respectively. The optical properties are found to be strongly related to these induced gap states. The calculated onset values in the absorption spectra, corresponding to the energy gaps, confirmed the absorption below the known bulk band gap of 1.43 eV. These support the possible two-step photoabsorption mediated by midgap states as observed in experiments.

  6. The Adsorption Geometry and Electronic Structure of Organic Dye Molecule on TiO2(101 Surface from First Principles Calculations

    Directory of Open Access Journals (Sweden)

    Niu Mang

    2017-01-01

    Full Text Available Using density functional theory (DFT, we have investigated the structural and electronic properties of dye-sensitized solar cells (DSSCs comprised of I-doped anatase TiO2(101 surface sensitized with NKX-2554 dye. The calculation results indicate that the cyanoacrylic acid anchoring group in NKX-2554 has a strong binding to the TiO2(101 surface. The dissociative and bidentate bridging type was found to be the most favorable adsorption configuration. On the other hand, the incorporations of I dopant can reduce the band gap of TiO2 photoanode and improve the of NKX-2554 dye, which can improve the visible-light absorption of anatase TiO2 and can also facilitate the electron injection from the dye molecule to the TiO2 substrate. As a result, the I doping can significantly enhance the incident photon-to-current conversion efficiency (IPCE of DSSCs.

  7. First principles study of the Ag nanoclusters adsorption effect on the photocatalytic properties of AgBr(1 1 0) surface

    Science.gov (United States)

    Chi, Yuhua; Zhao, Lianming; Li, Xue; Zhu, Houyu; Guo, Wenyue

    2018-05-01

    The electronic structures and photocatalytic performance of Agn/AgBr(1 1 0)(n = 7-13) are studied using density functional theory (DFT). The adsorption of Agn (n = 7-13) nanoclusters on AgBr(1 1 0) surface induces a new metal-induced gap band (MIGB) located between the valence band (VB) and the conduction band (CB), the variety of the electronic characters of AgBr(1 1 0) favor the visible and infrared light absorption, which improves the sunlight utilization. The dominant localization of the photo-excited electrons on the Agn clusters of Agn/AgBr(1 1 0)(n = 7-13) facilitates the oxidation-reduction reactions occurring on the surface and also effectively reduces the photolysis of AgBr under the sunlight irradiation. The overpotentials of the CB and VB edges indicate that photocatalytic conversion of CO2 with H2O to methanol is possible on AgBr(1 1 0) deposited with the Agn nanoclusters, which has been realized experimentally (An et al., 2012). The substantial strengthening of visible and infrared light absorption and the free energy profiles for the conversion of CO2 with H2O to methanol indicate that Ag13/AgBr(1 1 0) surface can be expected to be the excellent photocatalysts.

  8. Foreword: Biomonitoring Equivalents special issue.

    Science.gov (United States)

    Meek, M E; Sonawane, B; Becker, R A

    2008-08-01

    The challenge of interpreting results of biomonitoring for environmental chemicals in humans is highlighted in this Foreword to the Biomonitoring Equivalents (BEs) special issue of Regulatory Toxicology and Pharmacology. There is a pressing need to develop risk-based tools in order to empower scientists and health professionals to interpret and communicate the significance of human biomonitoring data. The BE approach, which integrates dosimetry and risk assessment methods, represents an important advancement on the path toward achieving this objective. The articles in this issue, developed as a result of an expert panel meeting, present guidelines for derivation of BEs, guidelines for communication using BEs and several case studies illustrating application of the BE approach for specific substances.

  9. Radiological equivalent of chemical pollutants

    International Nuclear Information System (INIS)

    Medina, V.O.

    1982-01-01

    The development of the peaceful uses of nuclear energy has caused continued effort toward public safety through radiation health protection measures and nuclear management practices. However, concern has not been focused on the development specifically in the operation of chemical pestrochemical industries as well as other industrial processes brought about by technological advancements. This article presents the comparison of the risk of radiation and chemicals. The methods used for comparing the risks of late effects of radiation and chemicals are considered at three levels. (a) as a frame of reference to give an impression of resolving power of biological tests; (b) as methods to quantify risks; (c) as instruments for an epidemiological survey of human populations. There are marked dissimilarities between chemicals and radiation and efforts to interpret chemical activity may not be achieved. Applicability of the concept of rad equivalence has many restrictions and as pointed out this approach is not an established one. (RTD)

  10. Tissue equivalence in neutron dosimetry

    International Nuclear Information System (INIS)

    Nutton, D.H.; Harris, S.J.

    1980-01-01

    A brief review is presented of the essential features of neutron tissue equivalence for radiotherapy and gives the results of a computation of relative absorbed dose for 14 MeV neutrons, using various tissue models. It is concluded that for the Bragg-Gray equation for ionometric dosimetry it is not sufficient to define the value of W to high accuracy and that it is essential that, for dosimetric measurements to be applicable to real body tissue to an accuracy of better than several per cent, a correction to the total absorbed dose must be made according to the test and tissue atomic composition, although variations in patient anatomy and other radiotherapy parameters will often limit the benefits of such detailed dosimetry. (U.K.)

  11. Expanding the Interaction Equivalency Theorem

    Directory of Open Access Journals (Sweden)

    Brenda Cecilia Padilla Rodriguez

    2015-06-01

    Full Text Available Although interaction is recognised as a key element for learning, its incorporation in online courses can be challenging. The interaction equivalency theorem provides guidelines: Meaningful learning can be supported as long as one of three types of interactions (learner-content, learner-teacher and learner-learner is present at a high level. This study sought to apply this theorem to the corporate sector, and to expand it to include other indicators of course effectiveness: satisfaction, knowledge transfer, business results and return on expectations. A large Mexican organisation participated in this research, with 146 learners, 30 teachers and 3 academic assistants. Three versions of an online course were designed, each emphasising a different type of interaction. Data were collected through surveys, exams, observations, activity logs, think aloud protocols and sales records. All course versions yielded high levels of effectiveness, in terms of satisfaction, learning and return on expectations. Yet, course design did not dictate the types of interactions in which students engaged within the courses. Findings suggest that the interaction equivalency theorem can be reformulated as follows: In corporate settings, an online course can be effective in terms of satisfaction, learning, knowledge transfer, business results and return on expectations, as long as (a at least one of three types of interaction (learner-content, learner-teacher or learner-learner features prominently in the design of the course, and (b course delivery is consistent with the chosen type of interaction. Focusing on only one type of interaction carries a high risk of confusion, disengagement or missed learning opportunities, which can be managed by incorporating other forms of interactions.

  12. Equivalent damage of loads on pavements

    CSIR Research Space (South Africa)

    Prozzi, JA

    2009-05-26

    Full Text Available This report describes a new methodology for the determination of Equivalent Damage Factors (EDFs) of vehicles with multiple axle and wheel configurations on pavements. The basic premise of this new procedure is that "equivalent pavement response...

  13. Investigation of Equivalent Circuit for PEMFC Assessment

    International Nuclear Information System (INIS)

    Myong, Kwang Jae

    2011-01-01

    Chemical reactions occurring in a PEMFC are dominated by the physical conditions and interface properties, and the reactions are expressed in terms of impedance. The performance of a PEMFC can be simply diagnosed by examining the impedance because impedance characteristics can be expressed by an equivalent electrical circuit. In this study, the characteristics of a PEMFC are assessed using the AC impedance and various equivalent circuits such as a simple equivalent circuit, equivalent circuit with a CPE, equivalent circuit with two RCs, and equivalent circuit with two CPEs. It was found in this study that the characteristics of a PEMFC could be assessed using impedance and an equivalent circuit, and the accuracy was highest for an equivalent circuit with two CPEs

  14. 46 CFR 175.540 - Equivalents.

    Science.gov (United States)

    2010-10-01

    ... Safety Management (ISM) Code (IMO Resolution A.741(18)) for the purpose of determining that an equivalent... Organization (IMO) “Code of Safety for High Speed Craft” as an equivalent to compliance with applicable...

  15. Doping as a means to probe the potential dependence of dopamine adsorption on carbon-based surfaces: A first-principles study

    Science.gov (United States)

    Aarva, Anja; Laurila, Tomi; Caro, Miguel A.

    2017-06-01

    In this work, we study the adsorption characteristics of dopamine (DA), ascorbic acid (AA), and dopaminequinone (DAox) on carbonaceous electrodes. Our goal is to obtain a better understanding of the adsorption behavior of these analytes in order to promote the development of new carbon-based electrode materials for sensitive and selective detection of dopamine in vivo. Here we employ density functional theory-based simulations to reach a level of detail that cannot be achieved experimentally. To get a broader understanding of carbonaceous surfaces with different morphological characteristics, we compare three materials: graphene, diamond, and amorphous carbon (a-C). Effects of solvation on adsorption characteristics are taken into account via a continuum solvent model. Potential changes that take place during electrochemical measurements, such as cyclic voltammetry, can also alter the adsorption behavior. In this study, we have utilized doping as an indirect method to simulate these changes by shifting the work function of the electrode material. We demonstrate that sp2- and sp3-rich materials, as well as a-C, respond markedly different to doping. Also the adsorption behavior of the molecules studied here differs depending on the surface material and the change in the surface potential. In all cases, adsorption is spontaneous, but covalent bonding is not detected in vacuum. The aqueous medium has a large effect on the adsorption behavior of DAox, which reaches its highest adsorption energy on diamond when the potential is shifted to more negative values. In all cases, inclusion of the solvent enhances the charge transfer between the slab and DAox. Largest differences in adsorption energy between DA and AA are obtained on graphene. Gaining better understanding of the behavior of the different forms of carbon when used as electrode materials provides a means to rationalize the observed complex phenomena taking place at the electrodes during electrochemical oxidation

  16. Some spectral equivalences between Schroedinger operators

    International Nuclear Information System (INIS)

    Dunning, C; Hibberd, K E; Links, J

    2008-01-01

    Spectral equivalences of the quasi-exactly solvable sectors of two classes of Schroedinger operators are established, using Gaudin-type Bethe ansatz equations. In some instances the results can be extended leading to full isospectrality. In this manner we obtain equivalences between PT-symmetric problems and Hermitian problems. We also find equivalences between some classes of Hermitian operators

  17. The definition of the individual dose equivalent

    International Nuclear Information System (INIS)

    Ehrlich, Margarete

    1986-01-01

    A brief note examines the choice of the present definition of the individual dose equivalent, the new operational dosimetry quantity for external exposure. The consequences of the use of the individual dose equivalent and the danger facing the individual dose equivalent, as currently defined, are briefly discussed. (UK)

  18. NH4(+) Resides Inside the Water 20-mer Cage As Opposed to H3O(+), Which Resides on the Surface: A First Principles Molecular Dynamics Simulation Study.

    Science.gov (United States)

    Willow, Soohaeng Yoo; Singh, N Jiten; Kim, Kwang S

    2011-11-08

    Experimental vibrational predissociation spectra of the magic NH4(+)(H2O)20 clusters are close to those of the magic H3O(+)(H2O)20 clusters. It has been assumed that the geometric features of NH4(+)(H2O)20 clusters might be close to those of H3O(+)(H2O)20 clusters, in which H3O(+) resides on the surface. Car-Parrinello molecular dynamics simulations in conjunction with density functional theory calculations are performed to generate the infrared spectra of the magic NH4(+)(H2O)20 clusters. In comparison with the experimental vibrational predissociation spectra of NH4(+)(H2O)20, we find that NH4(+) is inside the cage structure of NH4(+)(H2O)20 as opposed to on the surface structure. This shows a clear distinction between the structures of NH4(+)(H2O)20 and H3O(+)(H2O)20 as well as between the hydration phenomena of NH4(+) and H3O(+).

  19. A first principle simulation of competitive adsorption of SF6 decomposition components on nitrogen-doped anatase TiO2 (101) surface

    Science.gov (United States)

    Dong, Xingchen; Zhang, Xiaoxing; Cui, Hao; Zhang, Jun

    2017-11-01

    Gas insulated switchgear has been widely used in modern electric systems due to its significantly excellent performances such as compact structure and low land occupation as well as the security stability. However, inside defects caused during manufacture process can lead to partial discharge which might develop into serious insulation failure. Online monitoring method on basis of gas sensors is considered a promising way of detecting partial discharge for alarm ahead of time. Research has found that TiO2 nanotubes sensors show good response to SO2, SOF2, SO2F2, the decomposition components as a result of partial discharge. In order to investigate the gas-sensing mechanism of nitrogen-doped TiO2 prepared via plasma treatment methods to SO2, SOF2, and SO2F2, the adsorption structures of both three gas molecules and anatase TiO2 (101) surface were built, and DFT calculations were then carried out for calculation and analysis of adsorption parameters. Adsorption property comparison of anatase TiO2 (101) surface after nitrogen doping with Au doping and without doping shows that nitrogen doping can obviously enhance the adsorption energy for SO2 and SOF2 adsorption and no charge transfer for SO2F2 adsorption, further explaining the adsorption mechanism and doping influence of different doping elements.

  20. Seismic equivalents of volcanic jet scaling laws and multipoles in acoustics

    Science.gov (United States)

    Haney, Matthew M.; Matoza, Robin S.; Fee, David; Aldridge, David F.

    2018-04-01

    We establish analogies between equivalent source theory in seismology (moment-tensor and single-force sources) and acoustics (monopoles, dipoles and quadrupoles) in the context of volcanic eruption signals. Although infrasound (acoustic waves volcanic eruptions may be more complex than a simple monopole, dipole or quadrupole assumption, these elementary acoustic sources are a logical place to begin exploring relations with seismic sources. By considering the radiated power of a harmonic force source at the surface of an elastic half-space, we show that a volcanic jet or plume modelled as a seismic force has similar scaling with respect to eruption parameters (e.g. exit velocity and vent area) as an acoustic dipole. We support this by demonstrating, from first principles, a fundamental relationship that ties together explosion, torque and force sources in seismology and highlights the underlying dipole nature of seismic forces. This forges a connection between the multipole expansion of equivalent sources in acoustics and the use of forces and moments as equivalent sources in seismology. We further show that volcanic infrasound monopole and quadrupole sources exhibit scalings similar to seismicity radiated by volume injection and moment sources, respectively. We describe a scaling theory for seismic tremor during volcanic eruptions that agrees with observations showing a linear relation between radiated power of tremor and eruption rate. Volcanic tremor over the first 17 hr of the 2016 eruption at Pavlof Volcano, Alaska, obeyed the linear relation. Subsequent tremor during the main phase of the eruption did not obey the linear relation and demonstrates that volcanic eruption tremor can exhibit other scalings even during the same eruption.

  1. Oxygen adsorption and incorporation at irradiated GaN(0001) and GaN(0001¯) surfaces: First-principles density-functional calculations

    Science.gov (United States)

    Sun, Qiang; Selloni, Annabella; Myers, T. H.; Doolittle, W. Alan

    2006-11-01

    Density functional theory calculations of oxygen adsorption and incorporation at the polar GaN(0001) and GaN(0001¯) surfaces have been carried out to explain the experimentally observed reduced oxygen concentration in GaN samples grown by molecular beam epitaxy in the presence of high energy (˜10keV) electron beam irradiation [Myers , J. Vac. Sci. Technol. B 18, 2295 (2000)]. Using a model in which the effect of the irradiation is to excite electrons from the valence to the conduction band, we find that both the energy cost of incorporating oxygen impurities in deeper layers and the oxygen adatom diffusion barriers are significantly reduced in the presence of the excitation. The latter effect leads to a higher probability for two O adatoms to recombine and desorb, and thus to a reduced oxygen concentration in the irradiated samples, consistent with experimental observations.

  2. Effect of dispersion on surface interactions of cobalt(II) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study.

    Science.gov (United States)

    Chilukuri, Bhaskar; Mazur, Ursula; Hipps, K W

    2014-07-21

    A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under periodic boundary conditions. Calculations with and without dispersion corrections are performed and the effect of van der Waals forces on the interface properties is analyzed. Calculations have determined that the CoOEP molecule tends to bind at the 3-fold and the 6-fold center sites on Au(111) and HOPG(0001), respectively. Geometric optimizations at the center binding sites have indicated that the porphyrin molecules (in the monolayer) lie flat on both substrates. Calculations also reveal that the CoOEP monolayer binds slightly more strongly to Au(111) than to HOPG(0001). Charge density difference plots disclose that charge is redistributed mostly around the porphyrin plane and the first layer of the substrates. Dispersion interactions cause a larger substrate to molecule charge pushback on Au(111) than on HOPG. CoOEP adsorption tends to lower the work functions of either substrate, qualitatively agreeing with the experimental photoelectron spectroscopic data. Comparison of the density of states (DOS) of the isolated CoOEP molecule with that on gold and HOPG substrates showed significant band shifts around the Fermi energy due to intermolecular orbital hybridization. Simulated STM images were plotted with the Tersoff-Hamann approach using the local density of states, which also agree with the experimental results. This study elucidates the role of dispersion for better describing porphyrin-substrate interactions. A DFT based overview of geometric, adsorption and electronic properties of a porphyrin monolayer on conductive surfaces is presented.

  3. Adsorption and magnetism of bilayer graphene on the MnO polar surface with oxygen vacancies in the interface: First principles study

    Science.gov (United States)

    Ilyasov, Victor V.; Ershov, Igor V.; Popova, Inna G.; Pham, Khang D.; Nguyen, Chuong V.

    2018-05-01

    In this paper, we investigate systematically the structural, electronic, magnetic and adsorption properties of Bernal-stacked bilayer graphene on MnO(111) surface terminated by an oxygen atom, as a function of nonstoichiometric composition of the BLG/MnOx(111) interface. For additional functionalization of the BLG/MnOx(111) system, we also studied the adsorption properties of oxygen adsorbed on the BLG/MnOx(111) interface. Our results showed that the BLG is bound to the MnOx(111) substrate by the weak interaction for both spin-up and spin-down. Furthermore, we found that BLG adsorbed on the MnOx(111) substrate with a reduced oxygen symmetry in the interface is accompanied with a downshift of the Fermi level, which identifies the band structure of BLG as a p-type semiconductor. Upon interaction between BLG and MnOx(111) substrate, a forbidden gap of about 350 meV was opened between its bonding and antibonding π bands. A forbidden gap and the local magnetic moments in bilayer graphene can be controlled by changing the oxygen nonstoichometry or by oxygen adsorption. Additionally, magnetism has been predicted in the bilayer graphene adsorbed on the polar MnOx(111) surface with oxygen vacancies in the BLG/MnOx(111) interface, and its nature has also been discussed in this work. These results showed that the adsorption of bilayer graphene on the MnO(111) substrate can be used for developing novel generation of electronic and spintronic devices.

  4. An impressive approach to solving the ongoing stability problems of LiCoPO4 cathode: Nickel oxide surface modification with excellent core-shell principle

    Science.gov (United States)

    Örnek, Ahmet

    2017-07-01

    Nanoscale and NiO-coated LiCoPO4 cathode materials were prepared for the first time by a newly designed three-step synthesis route, which is a combined technique including advantages of the Stöber, hydrothermal and microwave synthesis methods. Using this extraordinary technique, LiCoPO4 particles are coated with a thin NiO layer with a perfect core-shell morphology and the technique's positive contribution to electrochemistry is elucidated in detail. The samples are interpreted using opto-analytical techniques and galvanostatic charge-discharge tests. The high-resolution transmission electron microscopy analysis proves that this well-elaborated technique makes it possible to achieve a continuous NiO surface coverage of 8-10 nm, a result that contributes towards solving the chronic electrochemical problems of 4.8 V cathode material. Our data reveal that NiO-coated LiCoPO4 cathode demonstrates superior cycle stability and specific capacity at relatively low rates. The 2.5% wt. NiO-coated cathode exhibits the best electrochemical property, which reaches a discharge capacity of 159 mAh g-1 at 0.l C current rate and shows almost 85% capacity retention after 80 charge-discharge cycles. It therefore achieves partial success in improving the electrochemical properties of the LiCoPO4 cathode material, which is especially crucial for energy storage to be applied in electric vehicles and plug-in hybrid electric applications.

  5. Principles and applications of tribology

    CERN Document Server

    Moore, Desmond F

    1975-01-01

    Principles and Applications of Tribology provides a mechanical engineering perspective of the fundamental understanding and applications of tribology. This book is organized into two parts encompassing 16 chapters that cover the principles of friction and different types of lubrication. Chapter 1 deals with the immense scope of tribology and the range of applications in the existing technology, and Chapter 2 is devoted entirely to the evaluation and measurement of surface texture. Chapters 3 to 5 present the fundamental concepts underlying the friction of metals, elastomers, and other material

  6. Emulsion Science Basic Principles

    CERN Document Server

    Leal-Calderon, Fernando; Schmitt, Véronique

    2007-01-01

    Emulsions are generally made out of two immiscible fluids like oil and water, one being dispersed in the second in the presence of surface-active compounds.They are used as intermediate or end products in a huge range of areas including the food, chemical, cosmetic, pharmaceutical, paint, and coating industries. Besides the broad domain of technological interest, emulsions are raising a variety of fundamental questions at the frontier between physics and chemistry. This book aims to give an overview of the most recent advances in emulsion science. The basic principles, covering aspects of emulsions from their preparation to their destruction, are presented in close relation to both the fundamental physics and the applications of these materials. The book is intended to help scientists and engineers in formulating new materials by giving them the basics of emulsion science.

  7. Matter tensor from the Hilbert variational principle

    International Nuclear Information System (INIS)

    Pandres, D. Jr.

    1976-01-01

    We consider the Hilbert variational principle which is conventionally used to derive Einstein's equations for the source-free gravitational field. We show that at least one version of the equivalence principle suggests an alternative way of performing the variation, resulting in a different set of Einstein equations with sources automatically present. This illustrates a technique which may be applied to any theory that is derived from a variational principle and that admits a gauge group. The essential point is that, if one first imposes a gauge condition and then performs the variation, one obtains field equations with source terms which do not appear if one first performs the variation and then imposes the gauge condition. A second illustration is provided by the variational principle conventionally used to derive Maxwell's equations for the source-free electromagnetic field. If one first imposes the Lorentz gauge condition and then performs the variation, one obtains Maxwell's equations with sources present

  8. Review of the surface architecture of the equine neopallium: Principle elements of a cartographic pattern of sulci revisited and further elaborated.

    Science.gov (United States)

    Lang, A; Wirth, G; Gasse, H

    2018-03-14

    The surface architecture of the equine telencephalon is far more complex and complicated than, for example, that of the carnivore's brain, and basic organization patterns are more difficult to recognize. This is due to species differences, to interindividual variations and even to asymmetries between right and left hemispheres. Moreover, a very heterogeneous anatomical terminology, especially in the pioneering older literature, does not allow easy access to a unanimous topographical orientation. This review article presents the key features of this heterogeneity and its anatomical and terminological backgrounds, focusing on the cerebral sulci. The abundant, often divergent data from the reviewed literature are displayed by means of graphical illustrations highlighting the key issues and comparing them with the terminology of the present Nomina Anatomica Veterinaria. These illustrations are supposed to convey the relevant conformities and discrepancies regarding locations, courses and names of cerebral sulci in an easier and more effective manner than written texts could possibly do with such a complex and heterogeneous matter. The data from the selected literature are supplemented by and discussed together with photographs and drawings of brains from our own collection. This combination of a classic review article and own findings is supposed to confirm, to further elaborate and to evaluate the key sulci serving as landmarks for an orientation on the equine neopallium. These are, laterally, the Sulcus suprasylvius, coronalis and praesylvius; dorsally, the Sulcus marginalis; and medially, the Sulcus genualis, cinguli and splenialis. Special attention is also given to the Fissura sylvia; a Fissura sylvia accessoria is proposed. © 2018 Blackwell Verlag GmbH.

  9. Minimal surfaces

    CERN Document Server

    Dierkes, Ulrich; Sauvigny, Friedrich; Jakob, Ruben; Kuster, Albrecht

    2010-01-01

    Minimal Surfaces is the first volume of a three volume treatise on minimal surfaces (Grundlehren Nr. 339-341). Each volume can be read and studied independently of the others. The central theme is boundary value problems for minimal surfaces. The treatise is a substantially revised and extended version of the monograph Minimal Surfaces I, II (Grundlehren Nr. 295 & 296). The first volume begins with an exposition of basic ideas of the theory of surfaces in three-dimensional Euclidean space, followed by an introduction of minimal surfaces as stationary points of area, or equivalently

  10. Interpretation of Ukrainian and Polish Adverbial Word Equivalents Form and Meaning Interaction in National Explanatory Lexicography

    Directory of Open Access Journals (Sweden)

    Alla Luchyk

    2015-06-01

    Full Text Available Interpretation of Ukrainian and Polish Adverbial Word Equivalents Form and Meaning Interaction in National Explanatory Lexicography The article proves the necessity and possibility of compiling dictionaries with intermediate existence status glossary units, to which the word equivalents belong. In order to form the Ukrainian-Polish dictionary glossary of this type the form and meaning analysis of Ukrainian and Polish word equivalents is done, the common and distinctive features of these language system elements are described, the compiling principles of such dictionary are clarified.

  11. Tracer Equivalent Latitude: A Diagnostic Tool for Isentropic Transport Studies.

    Science.gov (United States)

    Allen, Douglas R.; Nakamura, Noboru

    2003-01-01

    Area equivalent latitude based on potential vorticity (PV) is a widely used diagnostic for isentropic transport in the stratosphere and upper troposphere. Here, an alternate method for calculating equivalent latitude is explored, namely, a numerical synthesis of a PV-like tracer from a long-term integration of the advection-diffusion equation on isentropic surfaces. It is found that the tracer equivalent latitude (TrEL) behaves much like the traditional PV equivalent latitude (PVEL) despite the simplified governing physics; this is evidenced by examining the kinematics of the Arctic lower stratospheric vortex. Yet in some cases TrEL performs markedly better as a coordinate for long-lived trace species such as ozone. These instances include analysis of lower stratospheric ozone during the Stratospheric Aerosol and Gas Experiment (SAGE) III Ozone Loss and Validation Experiment (SOLVE) campaign and three-dimensional reconstruction of total column ozone during November-December 1999 from fitted ozone-equivalent latitude relationship. It is argued that the improvement is due to the tracer being free from the diagnostic errors and certain diabatic processes that affect PV. The sensitivity of TrEL to spatial and temporal resolution, advection scheme, and driving winds is also examined.

  12. The Complexity of Identifying Large Equivalence Classes

    DEFF Research Database (Denmark)

    Skyum, Sven; Frandsen, Gudmund Skovbjerg; Miltersen, Peter Bro

    1999-01-01

    We prove that at least 3k−4/k(2k−3)(n/2) – O(k)equivalence tests and no more than 2/k (n/2) + O(n) equivalence tests are needed in the worst case to identify the equivalence classes with at least k members in set of n elements. The upper bound is an improvement by a factor 2 compared to known res...

  13. Equivalent Simplification Method of Micro-Grid

    OpenAIRE

    Cai Changchun; Cao Xiangqin

    2013-01-01

    The paper concentrates on the equivalent simplification method for the micro-grid system connection into distributed network. The equivalent simplification method proposed for interaction study between micro-grid and distributed network. Micro-grid network, composite load, gas turbine synchronous generation, wind generation are equivalent simplification and parallel connect into the point of common coupling. A micro-grid system is built and three phase and single phase grounded faults are per...

  14. Calculation methods for determining dose equivalent

    International Nuclear Information System (INIS)

    Endres, G.W.R.; Tanner, J.E.; Scherpelz, R.I.; Hadlock, D.E.

    1988-01-01

    A series of calculations of neutron fluence as a function of energy in an anthropomorphic phantom was performed to develop a system for determining effective dose equivalent for external radiation sources. critical organ dose equivalents are calculated and effective dose equivalents are determined using ICRP-26 methods. Quality factors based on both present definitions and ICRP-40 definitions are used in the analysis. The results of these calculations are presented and discussed

  15. Equivalences of real submanifolds in complex space.

    OpenAIRE

    ZAITSEV, DMITRI

    2001-01-01

    PUBLISHED We show that for any real-analytic submanifold M in CN there is a proper real-analytic subvariety V contained in M such that for any p ? M \\ V , any real-analytic submanifold M? in CN, and any p? ? M?, the germs of the submanifolds M and M? at p and p? respectively are formally equivalent if and only if they are biholomorphically equivalent. More general results for k-equivalences are also stated and proved.

  16. Relations of equivalence of conditioned radioactive waste

    International Nuclear Information System (INIS)

    Kumer, L.; Szeless, A.; Oszuszky, F.

    1982-01-01

    A compensation for the wastes remaining with the operator of a waste management center, to be given by the agent having caused the waste, may be assured by effecting a financial valuation (equivalence) of wastes. Technically and logically, this equivalence between wastes (or specifically between different waste categories) and financial valuation has been established as reasonable. In this paper, the possibility of establishing such equivalences are developed, and their suitability for waste management concepts is quantitatively expressed

  17. Behavioural equivalence for infinite systems - Partially decidable!

    DEFF Research Database (Denmark)

    Sunesen, Kim; Nielsen, Mogens

    1996-01-01

    languages with two generalizations based on traditional approaches capturing non-interleaving behaviour, pomsets representing global causal dependency, and locality representing spatial distribution of events. We first study equivalences on Basic Parallel Processes, BPP, a process calculus equivalent...... of processes between BPP and TCSP, not only are the two equivalences different, but one (locality) is decidable whereas the other (pomsets) is not. The decidability result for locality is proved by a reduction to the reachability problem for Petri nets....

  18. Equivalence in Bilingual Lexicography: Criticism and Suggestions*

    Directory of Open Access Journals (Sweden)

    Herbert Ernst Wiegand

    2011-10-01

    Full Text Available

    Abstract: A reminder of general problems in the formation of terminology, as illustrated by theGerman Äquivalence (Eng. equivalence and äquivalent (Eng. equivalent, is followed by a critical discussionof the concept of equivalence in contrastive lexicology. It is shown that especially the conceptof partial equivalence is contradictory in its different manifestations. Consequently attemptsare made to give a more precise indication of the concept of equivalence in the metalexicography,with regard to the domain of the nominal lexicon. The problems of especially the metalexicographicconcept of partial equivalence as well as that of divergence are fundamentally expounded.In conclusion the direction is indicated to find more appropriate metalexicographic versions of theconcept of equivalence.

    Keywords: EQUIVALENCE, LEXICOGRAPHIC EQUIVALENT, PARTIAL EQUIVALENCE,CONGRUENCE, DIVERGENCE, CONVERGENCE, POLYDIVERGENCE, SYNTAGM-EQUIVALENCE,ZERO EQUIVALENCE, CORRESPONDENCE

    Abstrakt: Äquivalenz in der zweisprachigen Lexikographie: Kritik und Vorschläge.Nachdem an allgemeine Probleme der Begriffsbildung am Beispiel von dt. Äquivalenzund dt. äquivalent erinnert wurde, wird zunächst auf Äquivalenzbegriffe in der kontrastiven Lexikologiekritisch eingegangen. Es wird gezeigt, dass insbesondere der Begriff der partiellen Äquivalenzin seinen verschiedenen Ausprägungen widersprüchlich ist. Sodann werden Präzisierungenzu den Äquivalenzbegriffen in der Metalexikographie versucht, die sich auf den Bereich der Nennlexikbeziehen. Insbesondere der metalexikographische Begriff der partiellen Äquivalenz sowie derder Divergenz werden grundsätzlich problematisiert. In welche Richtung man gehen kann, umangemessenere metalexikographische Fassungen des Äquivalenzbegriffs zu finden, wird abschließendangedeutet.

    Stichwörter: ÄQUIVALENZ, LEXIKOGRAPHISCHES ÄQUIVALENT, PARTIELLE ÄQUIVALENZ,KONGRUENZ, DIVERGENZ, KONVERGENZ, POLYDIVERGENZ

  19. Radiation protection principles

    International Nuclear Information System (INIS)

    Ismail Bahari

    2007-01-01

    The presentation outlines the aspects of radiation protection principles. It discussed the following subjects; radiation hazards and risk, the objectives of radiation protection, three principles of the system - justification of practice, optimization of protection and safety, dose limit

  20. Principles of project management

    Science.gov (United States)

    1982-01-01

    The basic principles of project management as practiced by NASA management personnel are presented. These principles are given as ground rules and guidelines to be used in the performance of research, development, construction or operational assignments.

  1. Small vacuum energy from small equivalence violation in scalar gravity

    International Nuclear Information System (INIS)

    Agrawal, Prateek; Sundrum, Raman

    2017-01-01

    The theory of scalar gravity proposed by Nordström, and refined by Einstein and Fokker, provides a striking analogy to general relativity. In its modern form, scalar gravity appears as the low-energy effective field theory of the spontaneous breaking of conformal symmetry within a CFT, and is AdS/CFT dual to the original Randall-Sundrum I model, but without a UV brane. Scalar gravity faithfully exhibits several qualitative features of the cosmological constant problem of standard gravity coupled to quantum matter, and the Weinberg no-go theorem can be extended to this case as well. Remarkably, a solution to the scalar gravity cosmological constant problem has been proposed, where the key is a very small violation of the scalar equivalence principle, which can be elegantly formulated as a particular type of deformation of the CFT. In the dual AdS picture this involves implementing Goldberger-Wise radion stabilization where the Goldberger-Wise field is a pseudo-Nambu Goldstone boson. In quantum gravity however, global symmetries protecting pNGBs are not expected to be fundamental. We provide a natural six-dimensional gauge theory origin for this global symmetry and show that the violation of the equivalence principle and the size of the vacuum energy seen by scalar gravity can naturally be exponentially small. Our solution may be of interest for study of non-supersymmetric CFTs in the spontaneously broken phase.

  2. Small vacuum energy from small equivalence violation in scalar gravity

    Energy Technology Data Exchange (ETDEWEB)

    Agrawal, Prateek [Department of Physics, Harvard University,Cambridge, MA 02138 (United States); Sundrum, Raman [Department of Physics, University of Maryland,College Park, MD 20742 (United States)

    2017-05-29

    The theory of scalar gravity proposed by Nordström, and refined by Einstein and Fokker, provides a striking analogy to general relativity. In its modern form, scalar gravity appears as the low-energy effective field theory of the spontaneous breaking of conformal symmetry within a CFT, and is AdS/CFT dual to the original Randall-Sundrum I model, but without a UV brane. Scalar gravity faithfully exhibits several qualitative features of the cosmological constant problem of standard gravity coupled to quantum matter, and the Weinberg no-go theorem can be extended to this case as well. Remarkably, a solution to the scalar gravity cosmological constant problem has been proposed, where the key is a very small violation of the scalar equivalence principle, which can be elegantly formulated as a particular type of deformation of the CFT. In the dual AdS picture this involves implementing Goldberger-Wise radion stabilization where the Goldberger-Wise field is a pseudo-Nambu Goldstone boson. In quantum gravity however, global symmetries protecting pNGBs are not expected to be fundamental. We provide a natural six-dimensional gauge theory origin for this global symmetry and show that the violation of the equivalence principle and the size of the vacuum energy seen by scalar gravity can naturally be exponentially small. Our solution may be of interest for study of non-supersymmetric CFTs in the spontaneously broken phase.

  3. Thermochemical surface engineering of steels

    DEFF Research Database (Denmark)

    Thermochemical Surface Engineering of Steels provides a comprehensive scientific overview of the principles and different techniques involved in thermochemical surface engineering, including thermodynamics, kinetics principles, process technologies and techniques for enhanced performance of steels...

  4. The certainty principle (review)

    OpenAIRE

    Arbatsky, D. A.

    2006-01-01

    The certainty principle (2005) allowed to conceptualize from the more fundamental grounds both the Heisenberg uncertainty principle (1927) and the Mandelshtam-Tamm relation (1945). In this review I give detailed explanation and discussion of the certainty principle, oriented to all physicists, both theorists and experimenters.

  5. The equivalent energy method: an engineering approach to fracture

    International Nuclear Information System (INIS)

    Witt, F.J.

    1981-01-01

    The equivalent energy method for elastic-plastic fracture evaluations was developed around 1970 for determining realistic engineering estimates for the maximum load-displacement or stress-strain conditions for fracture of flawed structures. The basis principles were summarized but the supporting experimental data, most of which were obtained after the method was proposed, have never been collated. This paper restates the original bases more explicitly and presents the validating data in graphical form. Extensive references are given. The volumetric energy ratio, a modelling parameter encompassing both size and temperature, is the fundamental parameter of the equivalent energy method. It is demonstrated that, in an engineering sense, the volumetric energy ratio is a unique material characteristic for a steel, much like a material property except size must be taken into account. With this as a proposition, the basic formula of the equivalent energy method is derived. Sufficient information is presented so that investigators and analysts may judge the viability and applicability of the method to their areas of interest. (author)

  6. A method to obtain new cross-sections transport equivalent

    International Nuclear Information System (INIS)

    Palmiotti, G.

    1988-01-01

    We present a method, that allows the calculation, by the mean of variational principle, of equivalent cross-sections in order to take into account the transport and mesh size effects on reactivity variation calculations. The method validation has been made in two and three dimensions geometries. The reactivity variations calculated in three dimensional hexagonal geometry with seven points by subassembly using two sets of equivalent cross-sections for control rods are in a very good agreement with the ones of a transport, extrapolated to zero mesh size, calculation. The difficulty encountered in obtaining a good flux distribution has lead to the utilisation of a single set of equivalent cross-sections calculated by starting from an appropriated R-Z model that allows to take into account also the axial transport effects for the control rod followers. The global results in reactivity variations are still satisfactory with a good performance for the flux distribution. The main interest of the proposed method is the possibility to simulate a full 3D transport calculation, with fine mesh size, using a 3D diffusion code, with a larger mesh size. The results obtained should be affected by uncertainties, which do not exceed ± 4% for a large LMFBR control rod worth and for very different rod configurations. This uncertainty is by far smaller than the experimental uncertainties. (author). 5 refs, 8 figs, 9 tabs

  7. Effective dose equivalents from external radiation due to Chernobyl accident

    International Nuclear Information System (INIS)

    Erkin, V.G.; Debedev, O.V.; Balonov, M.I.; Parkhomenko, V.I.

    1992-01-01

    Summarized data on measurements of individual dose of external γ-sources in 1987-1990 of population of western areas of Bryansk region were presented. Type of distribution of effective dose equivalent, its significance for various professional and social groups of population depending on the type of the house was discussed. Dependences connecting surface soil activity in the populated locality with average dose of external radiation sources were presented. Tendency of dose variation in 1987-1990 was shown

  8. Equivalent drawbead performance in deep drawing simulations

    NARCIS (Netherlands)

    Meinders, Vincent T.; Geijselaers, Hubertus J.M.; Huetink, Han

    1999-01-01

    Drawbeads are applied in the deep drawing process to improve the control of the material flow during the forming operation. In simulations of the deep drawing process these drawbeads can be replaced by an equivalent drawbead model. In this paper the usage of an equivalent drawbead model in the

  9. On uncertainties in definition of dose equivalent

    International Nuclear Information System (INIS)

    Oda, Keiji

    1995-01-01

    The author has entertained always the doubt that in a neutron field, if the measured value of the absorbed dose with a tissue equivalent ionization chamber is 1.02±0.01 mGy, may the dose equivalent be taken as 10.2±0.1 mSv. Should it be 10.2 or 11, but the author considers it is 10 or 20. Even if effort is exerted for the precision measurement of absorbed dose, if the coefficient being multiplied to it is not precise, it is meaningless. [Absorbed dose] x [Radiation quality fctor] = [Dose equivalent] seems peculiar. How accurately can dose equivalent be evaluated ? The descriptions related to uncertainties in the publications of ICRU and ICRP are introduced, which are related to radiation quality factor, the accuracy of measuring dose equivalent and so on. Dose equivalent shows the criterion for the degree of risk, or it is considered only as a controlling quantity. The description in the ICRU report 1973 related to dose equivalent and its unit is cited. It was concluded that dose equivalent can be considered only as the absorbed dose being multiplied by a dimensionless factor. The author presented the questions. (K.I.)

  10. Orientifold Planar Equivalence: The Chiral Condensate

    DEFF Research Database (Denmark)

    Armoni, Adi; Lucini, Biagio; Patella, Agostino

    2008-01-01

    The recently introduced orientifold planar equivalence is a promising tool for solving non-perturbative problems in QCD. One of the predictions of orientifold planar equivalence is that the chiral condensates of a theory with $N_f$ flavours of Dirac fermions in the symmetric (or antisymmetric...

  11. 7 CFR 1005.54 - Equivalent price.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 9 2010-01-01 2009-01-01 true Equivalent price. 1005.54 Section 1005.54 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... Handling Class Prices § 1005.54 Equivalent price. See § 1000.54. Uniform Prices ...

  12. 7 CFR 1126.54 - Equivalent price.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 9 2010-01-01 2009-01-01 true Equivalent price. 1126.54 Section 1126.54 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... Handling Class Prices § 1126.54 Equivalent price. See § 1000.54. Producer Price Differential ...

  13. 7 CFR 1001.54 - Equivalent price.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 9 2010-01-01 2009-01-01 true Equivalent price. 1001.54 Section 1001.54 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... Handling Class Prices § 1001.54 Equivalent price. See § 1000.54. Producer Price Differential ...

  14. 7 CFR 1032.54 - Equivalent price.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 9 2010-01-01 2009-01-01 true Equivalent price. 1032.54 Section 1032.54 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... Handling Class Prices § 1032.54 Equivalent price. See § 1000.54. Producer Price Differential ...

  15. 7 CFR 1124.54 - Equivalent price.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 9 2010-01-01 2009-01-01 true Equivalent price. 1124.54 Section 1124.54 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... Regulating Handling Class Prices § 1124.54 Equivalent price. See § 1000.54. Producer Price Differential ...

  16. 7 CFR 1030.54 - Equivalent price.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 9 2010-01-01 2009-01-01 true Equivalent price. 1030.54 Section 1030.54 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... Handling Class Prices § 1030.54 Equivalent price. See § 1000.54. ...

  17. 7 CFR 1033.54 - Equivalent price.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 9 2010-01-01 2009-01-01 true Equivalent price. 1033.54 Section 1033.54 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... Handling Class Prices § 1033.54 Equivalent price. See § 1000.54. Producer Price Differential ...

  18. 7 CFR 1131.54 - Equivalent price.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 9 2010-01-01 2009-01-01 true Equivalent price. 1131.54 Section 1131.54 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... Handling Class Prices § 1131.54 Equivalent price. See § 1000.54. Uniform Prices ...

  19. 7 CFR 1006.54 - Equivalent price.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 9 2010-01-01 2009-01-01 true Equivalent price. 1006.54 Section 1006.54 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... Handling Class Prices § 1006.54 Equivalent price. See § 1000.54. Uniform Prices ...

  20. 7 CFR 1007.54 - Equivalent price.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 9 2010-01-01 2009-01-01 true Equivalent price. 1007.54 Section 1007.54 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... Handling Class Prices § 1007.54 Equivalent price. See § 1000.54. Uniform Prices ...