Constraining the gravitational binding energy of PSR J0737-3039B using terrestrial nuclear data
Newton, W. G.; Li Baoan
2009-01-01
We show that the gravitational binding energy of a neutron star of a given mass is correlated with the slope of the nuclear symmetry energy at 1-2 times nuclear saturation density for equations of state without significant softening (i.e., those that predict maximum masses M max >1.44M · in line with the largest accurately measured neutron star mass). Applying recent laboratory constraints on the slope of the symmetry energy to this correlation we extract a constraint on the baryon mass of the lower mass member of the double pulsar binary system, PSR J0737-3039B. We compare with independent constraints derived from modeling the progenitor star of J0737-3039B up to and through its collapse under the assumption that it formed in an electron capture supernova. The two sets of constraints are consistent only if L < or approx. 70 MeV.
He Xiao-Tao
2016-01-01
Full Text Available A thorough understanding of properties of neutron stars requires both a reliable knowledge of the equation of state (EOS of super-dense nuclear matter and the strong-field gravity theories simultaneously. To provide information that may help break this EOS-gravity degeneracy, we investigate effects of nuclear symmetry energy on the gravitational binding energy of neutron stars within GR and the scalar-tensor subset of alternative gravity models. We focus on effects of the slope L of nuclear symmetry energy at saturation density and the high-density behavior of nuclear symmetry energy. We find that the variation of either the density slope L or the high-density behavior of nuclear symmetry energy leads to large changes in the binding energy of neutron stars. The difference in predictions using the GR and the scalar-tensor theory appears only for massive neutron stars, and even then is significantly smaller than the difference resulting from variations in the symmetry energy.
Gravitational Waves and Dark Energy
Peter L. Biermann
2014-12-01
Full Text Available The idea that dark energy is gravitational waves may explain its strength and its time-evolution. A possible concept is that dark energy is the ensemble of coherent bursts (solitons of gravitational waves originally produced when the first generation of super-massive black holes was formed. These solitons get their initial energy as well as keep up their energy density throughout the evolution of the universe by stimulating emission from a background, a process which we model by working out this energy transfer in a Boltzmann equation approach. New Planck data suggest that dark energy has increased in strength over cosmic time, supporting the concept here. The transit of these gravitational wave solitons may be detectable. Key tests include pulsar timing, clock jitter and the radio background.
On gravitational wave energy in Einstein gravitational theory
Folomeshkin, V.N.; Vlasov, A.A.
1978-01-01
By the example of precise wave solutions for the Einstein equations it is shown that a standard commonly adopted formulation of energy-momentum problem with pseudotensors provides us either with a zero or sign-variable values for the energy of gravitational waves. It is shown that if in the Einstein gravitational theory a strict transition to the limits of weak fields is realised then the theory gives us an unambiguous zero result for weak gravitational waves. The well-known non-zero result arises due to incorrect transition to weak field approximation in the Einstein gravitation theory
Electromagnetic and gravitational scattering at Planckian energies
Das, S.; Majumdar, P.
1994-11-01
The scattering of pointlike particles at very large center of mass energies and fixed low momentum transfers, occurring due to both their electromagnetic and gravitational interactions is re-examined in the particular case when one of the particles carries magnetic charge. At Planckian center-of-mass energies, when gravitational dominance is normally expected, the presence of magnetic charge is shown to produce dramatic modifications to the scattering cross section as well as to the holomorphic structure of the scattering amplitude. (author). 20 refs
Dark Energy and Inflation from Gravitational Waves
Leonid Marochnik
2017-10-01
Full Text Available In this seven-part paper, we show that gravitational waves (classical and quantum produce the accelerated de Sitter expansion at the start and at the end of the cosmological evolution of the Universe. In these periods, the Universe contains no matter fields but contains classical and quantum metric fluctuations, i.e., it is filled with classical and quantum gravitational waves. In such evolution of the Universe, dominated by gravitational waves, the de Sitter state is the exact solution to the self-consistent equations for classical and quantum gravitational waves and background geometry for the empty space-time with FLRW metric. In both classical and quantum cases, this solution is of the instanton origin since it is obtained in the Euclidean space of imaginary time with the subsequent analytic continuation to real time. The cosmological acceleration from gravitational waves provides a transparent physical explanation to the coincidence, threshold and “old cosmological constant” paradoxes of dark energy avoiding recourse to the anthropic principle. The cosmological acceleration from virtual gravitons at the start of the Universe evolution produces inflation, which is consistent with the observational data on CMB anisotropy. Section 1 is devoted to cosmological acceleration from classical gravitational waves. Section 2 is devoted to the theory of virtual gravitons in the Universe. Section 3 is devoted to cosmological acceleration from virtual gravitons. Section 4 discusses the consistency of the theory with observational data on dark energy and inflation. The discussion of mechanism of acceleration and cosmological scenario are contained in Sections 5 and 6. Appendix contains the theory of stochastic nonlinear gravitational waves of arbitrary wavelength and amplitude in an isotropic Universe.
On gravitational energy in conformal teleparallel gravity
da Silva, J. G.; Ulhoa, S. C.
2017-07-01
The paper deals with the definition of gravitational energy in conformal teleparallel gravity. The total energy is defined by means of the field equations which allow a local conservation law. Then such an expression is analyzed for a homogeneous and isotropic Universe. This model is implemented by the Friedmann-Robertson-Walker (FRW) line element. The energy of the Universe in the absence of matter is identified with the dark energy, however it can be expanded for curved models defining such an energy as the difference between the total energy and the energy of the perfect fluid which is the matter field in the FRW model.
Gravitational vacuum and energy release in microworld
Mel'nikov, V.N.; Nikolaev, Yu.M.; Stanyukovich, K.P.
1981-01-01
It is shown that gravitati.onal interaction can be connected with the processes of energy release in microworld. Suggested is a planckeon model within the frames of which gradual production of the observed substance of the Universe during the whole evolution is explained. Burst processes in nuclei of the Galaxy are explained. It is concluded that the theory of gravitational vacuum creates preconditions for developing the general theory of the field explaining the basic peculiarities of the micro- and macroworld, reveals significant applications in the physics of elementary particles and atomic nucleus. The process of 235 U fission is considered for testing the hypothesis that the coefficient of energy release depends on the nature of the reaction in different processes of energy release in the micro- and macroworld [ru
Can strong gravitational lensing constrain dark energy?
Lee, Seokcheon; Ng, K.-W.
2007-01-01
We discuss the ratio of the angular diameter distances from the source to the lens, D ds , and to the observer at present, D s , for various dark energy models. It is well known that the difference of D s s between the models is apparent and this quantity is used for the analysis of Type Ia supernovae. However we investigate the difference between the ratio of the angular diameter distances for a cosmological constant, (D ds /D s ) Λ , and that for other dark energy models, (D ds /D s ) other , in this paper. It has been known that there is lens model degeneracy in using strong gravitational lensing. Thus, we investigate the model independent observable quantity, Einstein radius (θ E ), which is proportional to both D ds /D s and velocity dispersion squared, σ v 2 . D ds /D s values depend on the parameters of each dark energy model individually. However, (D ds /D s ) Λ -(D ds /D s ) other for the various dark energy models, is well within the error of σ v for most of the parameter spaces of the dark energy models. Thus, a single strong gravitational lensing by use of the Einstein radius may not be a proper method to investigate the property of dark energy. However, better understanding to the mass profile of clusters in the future or other methods related to arc statistics rather than the distances may be used for constraints on dark energy
Considerations concerning the definition and distribution of gravitational energy
Gottlieb, I.; Ionescu-Pallas, N.
1986-01-01
In this paper the author reviews Einstein's gravitational field equations in a covariant form in a flat space-time. Several equations are examined for gravitational energy distribution. For a single pointlike gravitational source at rest, of mass, M/sub o/, they obtain E = M/sub o/c/sup 2/. For the case of Cartesian coordinates, agreement is obtained with Landau-Fock formulation of gravitational energy
High energy gravitational scattering: a numerical study
Marchesini, Giuseppe
2008-01-01
The S-matrix in gravitational high energy scattering is computed from the region of large impact parameters b down to the regime where classical gravitational collapse is expected to occur. By solving the equation of an effective action introduced by Amati, Ciafaloni and Veneziano we find that the perturbative expansion around the leading eikonal result diverges at a critical value signalling the onset of a new regime. We then discuss the main features of our explicitly unitary S-matrix down to the Schwarzschild's radius R=2G s^(1/2), where it diverges at a critical value b ~ 2.22 R of the impact parameter. The nature of the singularity is studied with particular attention to the scaling behaviour of various observables at the transition. The numerical approach is validated by reproducing the known exact solution in the axially symmetric case to high accuracy.
Gravitational collapse and the vacuum energy
Campos, M
2014-01-01
To explain the accelerated expansion of the universe, models with interacting dark components (dark energy and dark matter) have been considered recently in the literature. Generally, the dark energy component is physically interpreted as the vacuum energy of the all fields that fill the universe. As the other side of the same coin, the influence of the vacuum energy on the gravitational collapse is of great interest. We study such collapse adopting different parameterizations for the evolution of the vacuum energy. We discuss the homogeneous collapsing star fluid, that interacts with a vacuum energy component, using the stiff matter case as example. We conclude this work with a discussion of the Cahill-McVittie mass for the collapsed object.
Acceleration of low energy charged particles by gravitational waves
Voyatzis, G. [University of Thessaloniki, Department of Physics, 54124 Thessaloniki (Greece)]. E-mail: voyatzis@auth.gr; Vlahos, L. [University of Thessaloniki, Department of Physics, 54124 Thessaloniki (Greece); Ichtiaroglou, S. [University of Thessaloniki, Department of Physics, 54124 Thessaloniki (Greece); Papadopoulos, D. [University of Thessaloniki, Department of Physics, 54124 Thessaloniki (Greece)
2006-04-03
The acceleration of charged particles in the presence of a magnetic field and gravitational waves is under consideration. It is shown that the weak gravitational waves can cause the acceleration of low energy particles under appropriate conditions. Such conditions may be satisfied close to the source of the gravitational waves if the magnetized plasma is in a turbulent state.
Acceleration of low energy charged particles by gravitational waves
Voyatzis, G.; Vlahos, L.; Ichtiaroglou, S.; Papadopoulos, D.
2006-01-01
The acceleration of charged particles in the presence of a magnetic field and gravitational waves is under consideration. It is shown that the weak gravitational waves can cause the acceleration of low energy particles under appropriate conditions. Such conditions may be satisfied close to the source of the gravitational waves if the magnetized plasma is in a turbulent state
Problem of energy-momentum and theory of gravitation
Logunov, A.A.; Folomeshkin, V.N.
1977-01-01
General properties of geometrised theories of gravitation are considered. Covariant formulation of conservation laws in arbitrary riemannian space-time is given. In the Einstein theory the symmetric as well as canonical energy-momentum tensor of the system ''matter plus gravitational field'' and in particular, the energy-momentum of free gravitational waves, turns out to be equal to zero. To understand the origin of the problems and difficulties concerning the energy-momentum in the Einstein theory, the gravitational filed is considered in the usual framework of the Lorentz invariant field theory, just like any other physical field. Combination of the approach proposed with the Einstein's idea of geometrization makes it possible to formulate the geometrised gravitation theory, in which there are no inner contradictions, the energy-momentum of gravitational field is defined precisely and all the known experimental facts are described successfully. For strong gravitational fields the predictions of the quasilinear geometrised theory under consideration are different from those of the gravitational theory in the Einstein formulation. Black holes are absent in the theory. Evaluation of the energy-flux of gravitational waves leads to unambiguous results and shows that the gravitational waves transfer the positive-definite energy
Quasilocal energy and conserved charges derived from the gravitational action
Brown, J.D.; York, J.W. Jr.
1993-01-01
The quasilocal energy of gravitational and matter fields in a spatially bounded region is obtained by employing a Hamilton-Jacobi analysis of the action functional. First, a surface stress-energy-momentum tensor is defined by the functional derivative of the action with respect to the three-metric on 3 B, the history of the system's boundary. Energy surface density, momentum surface density, and spatial stress are defined by projecting the surface stress tensor normally and tangentially to a family of spacelike two-surfaces that foliate 3 B. The integral of the energy surface density over such a two-surface B is the quasilocal energy associated with a spacelike three-surface Σ whose orthogonal intersection with 3 B is the boundary B. The resulting expression for quasilocal energy is given in terms of the total mean curvature of the spatial boundary B as a surface embedded in Σ. The quasilocal energy is also the value of the Hamiltonian that generates unit magnitude proper-time translations on 3 B in the timelike direction orthogonal to B. Conserved charges such as angular momentum are defined using the surface stress tensor and Killing vector fields on 3 B. For spacetimes that are asymptotically flat in spacelike directions, the quasilocal energy and angular momentum defined here agree with the results of Arnowitt, Deser, and Misner in the limit that the boundary tends to spatial infinity. For spherically symmetric spacetimes, it is shown that the quasilocal energy has the correct Newtonian limit, and includes a negative contribution due to gravitational binding
Recent developments on high-energy gravitational scattering
CERN. Geneva
2015-01-01
After a quick reminder of earlier results I will discuss some recent progress in the high-energy gravitational scattering of particles, strings, and branes and, in particular: 1. Gravitational bremsstrahlung; 2. Causality constraints in the presence of higher derivative corrections; 3. Absorption of an energetic closed string by a stack of D-branes. These developments should eventually help us understand how information is preserved in the quantum analog of classical gravitational collapse.
The energy-momentum problem and gravitation theory
Logunov, A.A.; Folomeshkin, V.N.
1977-01-01
General properties of geometrized gravitation theories are considered. A covariant formulation of conservation laws in an arbitrary Riemann space-time is presented. In the Einstein theory both symmetric and canonical energy-momentum tensors of the matter and gravitational field system and, in particular, energy-momentum of free gravitational waves prove to be equal to zero. Since gravitational waves carry the curvature and, consequently, affect the detector, this bears witness to an intrinsic contradiction of the Einstein theory. To realize the sources of difficulties concerning energy-momentum in the Einstein theory the gravitational field is treated in the same way as all the other physical fields, i.e. in terms of usual Lorentz-invariant field theory. Unification of this approach with the Einstein idea of geometrization enables to construct the geometrized theory, which is free from contradictions, has clearly defined the notions of gravitation field energy-momentum and satisfactorily describes all known experimental facts. To construct a logically consistent theory one should geometrize only the density of the matter Lagrangian. The gravitation field equations are formulated in terms of the Euclidean space-time with a metric tensor γsub(ik), while the matter motion may be completely described in terms of the non-Euclidean space-time with a metric tensor gsub(ik). For strong gravitational fields the predictions of the quasi-linear theory under consideration appriciably differ from those of the Einstein formulation of the gravitation theory. No black holes are present in the theory. The results of the calculation for the energy flow of gravitational waves are rigorously unambiguous and show that gravitational waves carry positively definite energy
Binding Energy and Equilibrium of Compact Objects
Germano M.
2014-04-01
Full Text Available The theoretical analysis of the existence of a limit mass for compact astronomic ob- jects requires the solution of the Einstein’s equations of g eneral relativity together with an appropriate equation of state. Analytical solutions exi st in some special cases like the spherically symmetric static object without energy sou rces that is here considered. Solutions, i.e. the spacetime metrics, can have a singular m athematical form (the so called Schwarzschild metric due to Hilbert or a nonsingula r form (original work of Schwarzschild. The former predicts a limit mass and, conse quently, the existence of black holes above this limit. Here it is shown that, the origi nal Schwarzschild met- ric permits compact objects, without mass limit, having rea sonable values for central density and pressure. The lack of a limit mass is also demonst rated analytically just imposing reasonable conditions on the energy-matter densi ty, of positivity and decreas- ing with radius. Finally the ratio between proper mass and to tal mass tends to 2 for high values of mass so that the binding energy reaches the lim it m (total mass seen by a distant observer. As it is known the negative binding energ y reduces the gravitational mass of the object; the limit of m for the binding energy provides a mechanism for stable equilibrium of any amount of mass to contrast the gravitatio nal collapse.
On energy-momentum tensors of gravitational field
Nikishov, A.I.
2001-01-01
The phenomenological approach to gravitation is discussed in which the 3-graviton interaction is reduced to the interaction of each graviton with the energy-momentum tensor of two others. If this is so, (and in general relativity this is not so), then the problem of choosing the correct energy-momentum tensor comes to finding the right 3-graviton vertex. Several energy-momentum tensors od gravitational field are considered and compared in the lowest approximation. Each of them together with the energy-momentum tensor of point-like particles satisfies the conservation laws when equations of motion of particles are the same as in general relativity. It is shown that in Newtonian approximation the considered tensors differ one from other in the way their energy density is distributed between energy density of interaction (nonzero only at locations of particles) and energy density of gravitational field. Stating from Lorentz invariance, the Lagrangians for spin-2, mass-0 field are considered [ru
Binding energies of cluster ions
Parajuli, R.; Matt, S.; Scheier, P.; Echt, O.; Stamatovic, A.; Maerk, T.D.
2002-01-01
The binding energy of charged clusters may be measured by analyzing the kinetic energy released in the metastable decay of mass selected parent ions. Using finite heat bath theory to determine the binding energies of argon, neon, krypton, oxygen and nitrogen from their respective average kinetic energy released were carried out. A high-resolution double focussing two-sector mass spectrometer of reversed Nier-Johnson type geometry was used. MIKE ( mass-analysed ion kinetic energy) were measured to investigate decay reactions of mass-selected ions. For the inert gases neon (Ne n + ), argon (Ar n + ) and krypton (Kr n + ), it is found that the binding energies initially decrease with increasing size n and then level off at a value above the enthalpy of vaporization of the condensed phase. Oxygen cluster ions shown a characteristic dependence on cluster size (U-shape) indicating a change in the metastable fragmentation mechanism when going from the dimer to the decamer ion. (nevyjel)
On the energy-momentum density of gravitational plane waves
Dereli, T; Tucker, R W
2004-01-01
By embedding Einstein's original formulation of general relativity into a broader context, we show that a dynamic covariant description of gravitational stress-energy emerges naturally from a variational principle. A tensor T G is constructed from a contraction of the Bel tensor with a symmetric covariant second degree tensor field Φ and has a form analogous to the stress-energy tensor of the Maxwell field in an arbitrary spacetime. For plane-fronted gravitational waves helicity-2 polarized (graviton) states can be identified carrying non-zero energy and momentum
Maximum gravitational-wave energy emissible in magnetar flares
Corsi, Alessandra; Owen, Benjamin J.
2011-05-01
Recent searches of gravitational-wave data raise the question of what maximum gravitational-wave energies could be emitted during gamma-ray flares of highly magnetized neutron stars (magnetars). The highest energies (˜1049erg) predicted so far come from a model [K. Ioka, Mon. Not. R. Astron. Soc.MNRAA40035-8711 327, 639 (2001), http://adsabs.harvard.edu/abs/2001MNRAS.327..639I] in which the internal magnetic field of a magnetar experiences a global reconfiguration, changing the hydromagnetic equilibrium structure of the star and tapping the gravitational potential energy without changing the magnetic potential energy. The largest energies in this model assume very special conditions, including a large change in moment of inertia (which was observed in at most one flare), a very high internal magnetic field, and a very soft equation of state. Here we show that energies of 1048-1049erg are possible under more generic conditions by tapping the magnetic energy, and we note that similar energies may also be available through cracking of exotic solid cores. Current observational limits on gravitational waves from magnetar fundamental modes are just reaching these energies and will beat them in the era of advanced interferometers.
Maximum gravitational-wave energy emissible in magnetar flares
Corsi, Alessandra; Owen, Benjamin J.
2011-01-01
Recent searches of gravitational-wave data raise the question of what maximum gravitational-wave energies could be emitted during gamma-ray flares of highly magnetized neutron stars (magnetars). The highest energies (∼10 49 erg) predicted so far come from a model [K. Ioka, Mon. Not. R. Astron. Soc. 327, 639 (2001), http://adsabs.harvard.edu/abs/2001MNRAS.327..639I] in which the internal magnetic field of a magnetar experiences a global reconfiguration, changing the hydromagnetic equilibrium structure of the star and tapping the gravitational potential energy without changing the magnetic potential energy. The largest energies in this model assume very special conditions, including a large change in moment of inertia (which was observed in at most one flare), a very high internal magnetic field, and a very soft equation of state. Here we show that energies of 10 48 -10 49 erg are possible under more generic conditions by tapping the magnetic energy, and we note that similar energies may also be available through cracking of exotic solid cores. Current observational limits on gravitational waves from magnetar fundamental modes are just reaching these energies and will beat them in the era of advanced interferometers.
Logarithmic corrections to gravitational entropy and the null energy condition
Parikh, Maulik, E-mail: maulik.parikh@asu.edu; Svesko, Andrew
2016-10-10
Using a relation between the thermodynamics of local horizons and the null energy condition, we consider the effects of quantum corrections to the gravitational entropy. In particular, we find that the geometric form of the null energy condition is not affected by the inclusion of logarithmic corrections to the Bekenstein–Hawking entropy.
Logarithmic corrections to gravitational entropy and the null energy condition
Maulik Parikh
2016-10-01
Full Text Available Using a relation between the thermodynamics of local horizons and the null energy condition, we consider the effects of quantum corrections to the gravitational entropy. In particular, we find that the geometric form of the null energy condition is not affected by the inclusion of logarithmic corrections to the Bekenstein–Hawking entropy.
Skyrmions with low binding energies
Gillard, Mike, E-mail: m.n.gillard@leeds.ac.uk; Harland, Derek, E-mail: d.g.harland@leeds.ac.uk; Speight, Martin, E-mail: speight@maths.leeds.ac.uk
2015-06-15
Nuclear binding energies are investigated in two variants of the Skyrme model: the first replaces the usual Skyrme term with a term that is sixth order in derivatives, and the second includes a potential that is quartic in the pion fields. Solitons in the first model are shown to deviate significantly from ansätze previously assumed in the literature. The binding energies obtained in both models are lower than those obtained from the standard Skyrme model, and those obtained in the second model are close to the experimental values.
Skyrmions with low binding energies
Gillard, Mike; Harland, Derek; Speight, Martin
2015-01-01
Nuclear binding energies are investigated in two variants of the Skyrme model: the first replaces the usual Skyrme term with a term that is sixth order in derivatives, and the second includes a potential that is quartic in the pion fields. Solitons in the first model are shown to deviate significantly from ansätze previously assumed in the literature. The binding energies obtained in both models are lower than those obtained from the standard Skyrme model, and those obtained in the second model are close to the experimental values
Skyrmions with low binding energies
Mike Gillard
2015-06-01
Full Text Available Nuclear binding energies are investigated in two variants of the Skyrme model: the first replaces the usual Skyrme term with a term that is sixth order in derivatives, and the second includes a potential that is quartic in the pion fields. Solitons in the first model are shown to deviate significantly from ansätze previously assumed in the literature. The binding energies obtained in both models are lower than those obtained from the standard Skyrme model, and those obtained in the second model are close to the experimental values.
Misner, Charles W; Wheeler, John Archibald
2017-01-01
First published in 1973, Gravitation is a landmark graduate-level textbook that presents Einstein’s general theory of relativity and offers a rigorous, full-year course on the physics of gravitation. Upon publication, Science called it “a pedagogic masterpiece,” and it has since become a classic, considered essential reading for every serious student and researcher in the field of relativity. This authoritative text has shaped the research of generations of physicists and astronomers, and the book continues to influence the way experts think about the subject. With an emphasis on geometric interpretation, this masterful and comprehensive book introduces the theory of relativity; describes physical applications, from stars to black holes and gravitational waves; and portrays the field’s frontiers. The book also offers a unique, alternating, two-track pathway through the subject. Material focusing on basic physical ideas is designated as Track 1 and formulates an appropriate one-semester graduate-level...
Relativistic gravitational potential and its relation to mass-energy
Voracek, P.
1979-01-01
From the general theory of relativity a relation is deduced between the mass of a particle and the gravitational field at the position of the particle. For this purpose the fall of a particle of negligible mass in the gravitational field of a massive body is used. After establishing the relativistic potential and its relationship to the rest mass of the particle, we show, assuming conservation of mass-energy, that the difference between two potential-levels depends upon the value of the radial metric coefficient at the position of an observer. Further, it is proved that the relativistic potential is compatible with the general concept of the potential also from the standpoint of kinematics. In the third section it is shown that, although the mass-energy of a body is a function of the distance from it, this does not influence the relativistic potential of the body itself. From this conclusion it follows that the mass-energy of a particle in a gravitational field is anisotropic; isotropic is the mass only. Further, the possibility of an incidental feed-back between two masses is ruled out, and the law of the composition of the relativistic gravitational potentials is deduced. Finally, it is shown, by means of a simple model, that local inhomogeneities in the ideal fluid filling the Universe have negligible influence on the total potential in large regions. (orig.)
Gravitational Zero Point Energy induces Physical Observables
Garattini, Remo
2010-01-01
We consider the contribution of Zero Point Energy on the induced Cosmological Constant and on the induced Electric/Magnetic charge in absence of matter fields. The method is applicable to every spherically symmetric background. Extensions to a generic $f(R) $ theory are also allowed. Only the graviton appears to be fundamental to the determination of Zero Point Energy.
Gravitational collapse with decaying vacuum energy
Abstract. The effect of dark energy on the end state of spherical radiation collapse is considered within the context of the cosmic censorship hypothesis. It is found that it is possible to have both black holes as well as naked singularities.
Energy-momentum complex in Moeller's tetrad theory of gravitation
Mikhail, F.I.; Lashin, E.I.
1991-08-01
Moeller's tetrad theory of gravitation is examined with regard to the energy-momentum complex. The energy-momentum complex as well as the superpotential associated with Moeller's theory are derived. Moeller's field equations are solved in the case of ''general'' spherical symmetry. Two different solutions, giving rise to the same metric, are obtained. The energy associated with one solution is found to be twice the energy associated with the other. An avenue out of this inconsistency is suggested. (author). 20 refs, 1 tab
Direct probe of dark energy through gravitational lensing effect
He, Hong-Jian [T. D. Lee Institute, and School of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Zhang, Zhen, E-mail: hjhe@tsinghua.edu.cn, E-mail: zh.zhang@pku.edu.cn [Center for High Energy Physics, Peking University, Beijing 100871 (China)
2017-08-01
We show that gravitational lensing can provide a direct method to probe the nature of dark energy at astrophysical scales. For lensing system as an isolated astrophysical object, we derive the dark energy contribution to gravitational potential as a repulsive power-law term, containing a generic equation of state parameter w . We find that it generates w -dependent and position-dependent modification to the conventional light orbital equation of w =−1. With post-Newtonian approximation, we compute its direct effect for an isolated lensing system at astrophysical scales and find that the dark energy force can deflect the path of incident light rays. We demonstrate that the dark-energy-induced deflection angle Δα{sub DE}∝ M {sup (1+1/3} {sup w} {sup )} (with 1+1/3 w > 0), which increases with the lensing mass M and consistently approaches zero in the limit M → 0. This effect is distinctive because dark energy tends to diffuse the rays and generates concave lensing effect . This is in contrast to the conventional convex lensing effect caused by both visible and dark matter. Measuring such concave lensing effect can directly probe the existence and nature of dark energy. We estimate this effect and show that the current gravitational lensing experiments are sensitive to the direct probe of dark energy at astrophysical scales. For the special case w =−1, our independent study favors the previous works that the cosmological constant can affect light bending, but our prediction qualitatively and quantitatively differ from the literature, including our consistent realization of Δα{sub DE} → 0 (under 0 M → ) at the leading order.
Fennelly, A.J.
1978-01-01
Investigations of several problems of gravitation are discussed. The question of the existence of black holes is considered. While black holes like those in Einstein's theory may not exist in other gravity theories, trapped surfaces implying such black holes certainly do. The theories include those of Brans-Dicke, Lightman-Lee, Rosen, and Yang. A similar two-tensor theory of Yilmaz is investigated and found inconsistent and nonviable. The Newman-Penrose formalism for Riemannian geometries is adapted to general gravity theories and used to implement a search for twisting solutions of the gravity theories for empty and nonempty spaces. The method can be used to find the gravitational fields for all viable gravity theories. The rotating solutions are of particular importance for strong field interpretation of the Stanford/Marshall gyroscope experiment. Inhomogeneous cosmologies are examined in Einstein's theory as generalizations of homogeneous ones by raising the dimension of the invariance groups by one more parameter. The nine Bianchi classifications are extended to Rosen's theory of gravity for homogeneous cosmological models
Does the source energy change when gravitaion waves are emitted in the einstein's gravitation theory
Logunov, A.A.; Folomeshkin, V.N.
1977-01-01
It is shown that in the Einstein's gravitation theory the total ''energy'' of a plane gravitational wave calculated with any pseudotensor is equal to zero. The known Einstein's result, according to which the energy of a sourceis decreased when plane weak gravitational waves are emitted, have no place in the Einstein's gravitational theory. The examples are given of exact wave solutions for which the pseudotensor is strictly equal to zero. The energy-momentum of any weak gravitational waves is always equal to zero in the Einstein's gravitation theory. When such waves are emitted the energy of the source cannot change, although these waves are real curvature waves. By the means in the Einstein's gravitation theory the energy, e, is in essenc generated from nothing
Gravitational energy from a combination of a tetrad expression and Einstein's pseudotensor
So, Lau Loi
2008-01-01
The energy-momentum for a gravitating system can be considered using the tetrad teleparallel gauge current in orthonormal frames, instead of the more commonly used Einstein pseudotensor, which makes use of holonomic frames. The tetrad expression itself gives a better result for gravitational energy than Einstein's in that it gives a positive gravitational energy in the small sphere approximation. Inspired by an idea of Deser, we propose an alternative quasilocal gravitational energy expression in the small sphere limit which also enjoys the positive energy property by combining the tetrad expression and the Einstein pseudotensor, such that the connection coefficient has a form appropriate to a suitable intermediate between orthonormal and holonomic frames
Wei Shaowen; Liu Yuxiao; Guo Heng
2011-01-01
In this paper, we obtain a relation between the high-energy absorption cross section and the strong gravitational lensing for a static and spherically symmetric black hole. It provides us a possible way to measure the high-energy absorption cross section for a black hole from strong gravitational lensing through astronomical observation. More importantly, it allows us to compute the total energy emission rate for high-energy particles emitted from the black hole acting as a gravitational lens. It could tell us the range of the frequency, among which the black hole emits the most of its energy and the gravitational waves are most likely to be observed. We also apply it to the Janis-Newman-Winicour solution. The results suggest that we can test the cosmic censorship hypothesis through the observation of gravitational lensing by the weakly naked singularities acting as gravitational lenses.
Dark Energy and Dark Matter Phenomena and the Universe with Variable Gravitational Mass
Gorkavyi, N.
2005-12-01
Generation of high-frequency gravitational waves near the singularity is a crucial factor for understanding the origin and dynamics of the Universe. Emission of gravitational waves increases with a decreasing radius of collapsed object much faster than a gravitational force itself. Gravitationally unstable matter of the Universe will be completely converted into gravitational radiation during the Big Crunch. According to Misner, Thorne & Wheeler (Gravitation, 1977, p.959) plane gravitational waves have not gravitational mass or spacetime is flat everywhere outside the pulse. We can propose that the gravitational mass of the Universe is vanished after converting matter into gravitational waves. This hypothesis in the framework of Einstein's theory of gravitation can solve the problem of singularity without contradiction with theorems by Penrose-Hawking; explain the acceleration of our Universe as the effect of a retarded gravitational potential (Gorkavyi, BAAS, 2003, 35, #3) and the low quadrupole in fluctuations in CMB as result of blue-shift effect in a gravitational field. Proposed solution of dark energy problem free from coincidence problems. The hypothesis keeps best parts of Big Bang theory and inflation model without any unknown physical fields or new dimensions. According to this hypothesis a relic sea of high-frequency gravitational radiation in our Universe can be very dense. Interaction of relic gravitational waves with gravitational fields of galaxies and stars can create an additional dynamical effects like pressure of relic radiation that proportional to gravitational potential GM/(Rc2). This effect can be responsible for dark matter phenomena in galaxies and the Pioneer acceleration in the solar system (Gorkavyi, BAAS, 2005, 37, #2).
Prasanna, A R
2017-01-01
This book suitable for post graduates in Physics and Astrophysics aims at introducing the theory of general relativity as an important background for doing astrophysics. Starting from a detailed discussion of the various mathematical concepts for doing general relativity, the book introduces the geometric description of gravity. It gives a brief historical perspective to classical mechanics and electrodynamics making an attempt to establish the necessity of special relativity as propounded by Einstein extending to General Relativity. This book is a good starting point for post graduates wanting to pursue the modern topics of Cosmology, High energy astrophysics and related areas.
The problem of infinite self-energy in electrodynamics and gravitation
Sinha, K P; Sivaram, C [Indian Inst. of Science, Bangalore. Div. of Physics and Mathematical Sciences
1975-02-01
The appearance of infinities in the self-energies of point particles in both classical and quantum electrodynamics has been a persistent problem for the last several decades. This problem is discussed at length in relation to the Newtonian theory of gravitation and the modern (relativity) theory on gravitation. Gravitational contraction and the mass and radius of the electron are treated in detail. The spacetime properties around the Schwarzchild radius of the electron are modified to explain the divergences. The quantum gravitational mass and the quantum gravitational length are mentioned. It is pointed out that the out-off at the Schwarzchild radius applies not only to photon but also to the virtual quanta of all fields with which the particle interacts. Arguments are extended to explain the gravitational interactions of the proton. The interactions of the hadrons through f-gravity are explained. Recent work on renormalisibility (i.e. removal of divergences) of quantum gravitation are mentioned.
P-shell hyperon binding energies
Koetsier, D.; Amos, K.
1991-01-01
A shell model for lambda hypernuclei has been used to determine the binding energy of the hyperon in nuclei throughout the p shell. Conventional (Cohen and Kurath) potential energies for nucleon-nucleon interactions were used with hyperon-nucleon interactions taken from Nijmegen one boson exchange potentials. The hyperon binding energies calculated from these potentials compare well with measured values. 7 refs., 2 figs
Colloquium: Multimessenger astronomy with gravitational waves and high-energy neutrinos
Ando, S.; Baret, B.; Bartos, I.; Bouhou, B.; Chassande-Mottin, E.; Corsi, A.; Di Palma, I.; Dietz, A.; Donzaud, C.; Eichler, D.; Finley, C.; Guetta, D.; Halzen, F.; Jones, G.; Kandhasamy, S.; Kotake, K.; Kouchner, A.; Mandic, V.; Márka, S.; Márka, Z.; Moscoso, L.; Papa, M.A.; Piran, T.; Pradier, T.; Romero, G.E.; Sutton, P.; Thrane, E.; van Elewyck, V.; Waxman, E.
2013-01-01
Many of the astrophysical sources and violent phenomena observed in our Universe are potential emitters of gravitational waves and high-energy cosmic radiation, including photons, hadrons, and presumably also neutrinos. Both gravitational waves (GW) and high-energy neutrinos (HEN) are cosmic
Vacuum stress energy density and its gravitational implications
Estrada, Ricardo; Fulling, Stephen A.; Kaplan, Lev; Kirsten, Klaus; Liu, Zhonghai; Milton, Kimball A.
2008-04-01
In nongravitational physics the local density of energy is often regarded as merely a bookkeeping device; only total energy has an experimental meaning—and it is only modulo a constant term. But in general relativity the local stress-energy tensor is the source term in Einstein's equation. In closed universes, and those with Kaluza-Klein dimensions, theoretical consistency demands that quantum vacuum energy should exist and have gravitational effects, although there are no boundary materials giving rise to that energy by van der Waals interactions. In the lab there are boundaries, and in general the energy density has a nonintegrable singularity as a boundary is approached (for idealized boundary conditions). As pointed out long ago by Candelas and Deutsch, in this situation there is doubt about the viability of the semiclassical Einstein equation. Our goal is to show that the divergences in the linearized Einstein equation can be renormalized to yield a plausible approximation to the finite theory that presumably exists for realistic boundary conditions. For a scalar field with Dirichlet or Neumann boundary conditions inside a rectangular parallelepiped, we have calculated by the method of images all components of the stress tensor, for all values of the conformal coupling parameter and an exponential ultraviolet cutoff parameter. The qualitative features of contributions from various classes of closed classical paths are noted. Then the Estrada-Kanwal distributional theory of asymptotics, particularly the moment expansion, is used to show that the linearized Einstein equation with the stress-energy near a plane boundary as source converges to a consistent theory when the cutoff is removed. This paper reports work in progress on a project combining researchers in Texas, Louisiana and Oklahoma. It is supported by NSF Grants PHY-0554849 and PHY-0554926.
Gravitational collapse of dark energy field configurations and supermassive black hole formation
Jhalani, V.; Kharkwal, H.; Singh, A.
2016-01-01
Dark energy is the dominant component of the total energy density of our Universe. The primary interaction of dark energy with the rest of the Universe is gravitational. It is therefore important to understand the gravitational dynamics of dark energy. Since dark energy is a low-energy phenomenon from the perspective of particle physics and field theory, a fundamental approach based on fields in curved space should be sufficient to understand the current dynamics of dark energy. Here, we take a field theory approach to dark energy. We discuss the evolution equations for a generic dark energy field in curved space-time and then discuss the gravitational collapse for dark energy field configurations. We describe the 3 + 1 BSSN formalism to study the gravitational collapse of fields for any general potential for the fields and apply this formalism to models of dark energy motivated by particle physics considerations. We solve the resulting equations for the time evolution of field configurations and the dynamics of space-time. Our results show that gravitational collapse of dark energy field configurations occurs and must be considered in any complete picture of our Universe. We also demonstrate the black hole formation as a result of the gravitational collapse of the dark energy field configurations. The black holes produced by the collapse of dark energy fields are in the supermassive black hole category with the masses of these black holes being comparable to the masses of black holes at the centers of galaxies.
Gravitational collapse of dark energy field configurations and supermassive black hole formation
Jhalani, V.; Kharkwal, H.; Singh, A., E-mail: anupamsingh.iitk@gmail.com [L. N. Mittal Institute of Information Technology, Physics Department (India)
2016-11-15
Dark energy is the dominant component of the total energy density of our Universe. The primary interaction of dark energy with the rest of the Universe is gravitational. It is therefore important to understand the gravitational dynamics of dark energy. Since dark energy is a low-energy phenomenon from the perspective of particle physics and field theory, a fundamental approach based on fields in curved space should be sufficient to understand the current dynamics of dark energy. Here, we take a field theory approach to dark energy. We discuss the evolution equations for a generic dark energy field in curved space-time and then discuss the gravitational collapse for dark energy field configurations. We describe the 3 + 1 BSSN formalism to study the gravitational collapse of fields for any general potential for the fields and apply this formalism to models of dark energy motivated by particle physics considerations. We solve the resulting equations for the time evolution of field configurations and the dynamics of space-time. Our results show that gravitational collapse of dark energy field configurations occurs and must be considered in any complete picture of our Universe. We also demonstrate the black hole formation as a result of the gravitational collapse of the dark energy field configurations. The black holes produced by the collapse of dark energy fields are in the supermassive black hole category with the masses of these black holes being comparable to the masses of black holes at the centers of galaxies.
Nonlinear Gravitational Waves as Dark Energy in Warped Spacetimes
Reinoud Jan Slagter
2017-02-01
Full Text Available We find an azimuthal-angle dependent approximate wave like solution to second order on a warped five-dimensional manifold with a self-gravitating U(1 scalar gauge field (cosmic string on the brane using the multiple-scale method. The spectrum of the several orders of approximation show maxima of the energy distribution dependent on the azimuthal-angle and the winding numbers of the subsequent orders of the scalar field. This breakup of the quantized flux quanta does not lead to instability of the asymptotic wavelike solution due to the suppression of the n-dependency in the energy momentum tensor components by the warp factor. This effect is triggered by the contribution of the five dimensional Weyl tensor on the brane. This contribution can be understood as dark energy and can trigger the self-acceleration of the universe without the need of a cosmological constant. There is a striking relation between the symmetry breaking of the Higgs field described by the winding number and the SO(2 breaking of the axially symmetric configuration into a discrete subgroup of rotations of about 180 ∘ . The discrete sequence of non-axially symmetric deviations, cancelled by the emission of gravitational waves in order to restore the SO(2 symmetry, triggers the pressure T z z for discrete values of the azimuthal-angle. There could be a possible relation between the recently discovered angle-preferences of polarization axes of quasars on large scales and our theoretical predicted angle-dependency and this could be evidence for the existence of cosmic strings. Careful comparison of this spectrum of extremal values of the first and second order φ-dependency and the distribution of the alignment of the quasar polarizations is necessary. This can be accomplished when more observational data become available. It turns out that, for late time, the vacuum 5D spacetime is conformally invariant if the warp factor fulfils the equation of a vibrating
Exciton Binding Energy of Monolayer WS2
Zhu, Bairen; Chen, Xi; Cui, Xiaodong
2015-03-01
The optical properties of monolayer transition metal dichalcogenides (TMDC) feature prominent excitonic natures. Here we report an experimental approach to measuring the exciton binding energy of monolayer WS2 with linear differential transmission spectroscopy and two-photon photoluminescence excitation spectroscopy (TP-PLE). TP-PLE measurements show the exciton binding energy of 0.71 +/- 0.01 eV around K valley in the Brillouin zone.
Observational constraints on holographic dark energy with varying gravitational constant
Lu, Jianbo; Xu, Lixin [Institute of Theoretical Physics, School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian, 116024 (China); Saridakis, Emmanuel N. [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing, 400065 (China); Setare, M.R., E-mail: lvjianbo819@163.com, E-mail: msaridak@phys.uoa.gr, E-mail: rezakord@ipm.ir, E-mail: lxxu@dlut.edu.cn [Department of Science of Bijar, University of Kurdistan, Bijar (Iran, Islamic Republic of)
2010-03-01
We use observational data from Type Ia Supernovae (SN), Baryon Acoustic Oscillations (BAO), Cosmic Microwave Background (CMB) and observational Hubble data (OHD), and the Markov Chain Monte Carlo (MCMC) method, to constrain the cosmological scenario of holographic dark energy with varying gravitational constant. We consider both flat and non-flat background geometry, and we present the corresponding constraints and contour-plots of the model parameters. We conclude that the scenario is compatible with observations. In 1σ we find Ω{sub Λ0} = 0.72{sup +0.03}{sub −0.03}, Ω{sub k0} = −0.0013{sup +0.0130}{sub −0.0040}, c = 0.80{sup +0.19}{sub −0.14} and Δ{sub G}≡G'/G = −0.0025{sup +0.0080}{sub −0.0050}, while for the present value of the dark energy equation-of-state parameter we obtain w{sub 0} = −1.04{sup +0.15}{sub −0.20}.
Does the Equivalence between Gravitational Mass and Energy Survive for a Quantum Body?
Lebed A. G.
2012-10-01
Full Text Available We consider the simplest quantum composite body, a hydrogen atom, in the presence of a weak external gravitational field. We show that passive gravitational mass operator of the atom in the post-Newtonian approximation of general relativity does not commute with its energy operator, taken in the absence of the field. Nevertheless, the equivalence between the expectations values of passive gravitational mass and energy is shown to survive at a macroscopic level for stationary quantum states. Breakdown of the equiva- lence between passive gravitational mass and energy at a microscopic level for station- ary quantum states can be experimentally detected by studying unusual electromagnetic radiation, emitted by the atoms, supported and moved in the Earth gravitational field with constant velocity, using spacecraft or satellite.
Energy-momentum tensor of the gravitational field for material spheres
Sokolov, S.N.
1990-01-01
Density of the energy-momentum tensor of a gravitational field which can be defined in the general relativity theory with the help of ideas of the relativistic gravitational theory is found for the case of material spheres. A relationship of this quantity with the Riemann tensor R αβγδ is discussed
Crustal Gravitational Potential Energy Change and Subduction Earthquakes
Zhu, P. P.
2017-05-01
Crustal gravitational potential energy (GPE) change induced by earthquakes is an important subject in geophysics and seismology. For the past forty years the research on this subject stayed in the stage of qualitative estimate. In recent few years the 3D dynamic faulting theory provided a quantitative solution of this subject. The theory deduced a quantitative calculating formula for the crustal GPE change using the mathematic method of tensor analysis under the principal stresses system. This formula contains only the vertical principal stress, rupture area, slip, dip, and rake; it does not include the horizontal principal stresses. It is just involved in simple mathematical operations and does not hold complicated surface or volume integrals. Moreover, the hanging wall vertical moving (up or down) height has a very simple expression containing only slip, dip, and rake. The above results are significant to investigate crustal GPE change. Commonly, the vertical principal stress is related to the gravitational field, substituting the relationship between the vertical principal stress and gravitational force into the above formula yields an alternative formula of crustal GPE change. The alternative formula indicates that even with lack of in situ borehole measured stress data, scientists can still quantitatively calculate crustal GPE change. The 3D dynamic faulting theory can be used for research on continental fault earthquakes; it also can be applied to investigate subduction earthquakes between oceanic and continental plates. Subduction earthquakes hold three types: (a) crust only on the vertical up side of the rupture area; (b) crust and seawater both on the vertical up side of the rupture area; (c) crust only on the vertical up side of the partial rupture area, and crust and seawater both on the vertical up side of the remaining rupture area. For each type we provide its quantitative formula of the crustal GPE change. We also establish a simplified model (called
Remarks on the necessity and uniqueness of the gravitational stress-energy pseudotensor
Noonan, T.W.
1987-01-01
Two uniqueness theorems are presented. The first one proves that the gravitational stress-energy pseudotensors (with upper indices) whose existence was demonstrated by Chandrasekhar are the only ones which are quadratic in the Christoffel symbols. The second theorem proves that the gravitational stress-energy tensor used recently by the writer is the only solution of its differential equation. Furthermore, arguments are presented here for the appropriateness of the differential equation which is used to define the gravitational stress-energy tensor. 7 references
Binding energy of two-dimensional biexcitons
Singh, Jai; Birkedal, Dan; Vadim, Lyssenko
1996-01-01
Using a model structure for a two-dimensional (2D) biexciton confined in a quantum well, it is shown that the form of the Hamiltonian of the 2D biexciton reduces into that of an exciton. The binding energies and Bohr radii of a 2D biexciton in its various internal energy states are derived...... analytically using the fractional dimension approach. The ratio of the binding energy of a 2D biexciton to that of a 2D exciton is found to be 0.228, which agrees very well with the recent experimental value. The results of our approach are compared with those of earlier theories....
Binding energies of hypernuclei and hypernuclear interactions
Bodmer, A.R. [Argonne National Lab., IL (United States)]|[Univ. of Illinois, Chicago, IL (United States). Dept. of Physics; Murali, S.; Usmani, Q.N. [Jamia Millia Islamia, New Delhi (India). Dept. of Physics
1996-05-01
In part 1 the effect of nuclear core dynamics on the binding energies of {Lambda} hypernuclei is discussed in the framework of variational correlated wave functions. In particular, the authors discuss a new rearrangement energy contribution and its effect on the core polarization. In part 2 they consider the interpretation of the {Lambda} single-particle energy in terms of basic {Lambda}-nuclear interactions using a local density approximation based on a Fermi hypernetted chain calculation of the A binding to nuclear matter. To account for the data strongly repulsive 3-body {Lambda}NN forces are required. Also in this framework they discuss core polarization for medium and heavier hypernuclei.
Binding energies of hypernuclei and hypernuclear interactions
Bodmer, A.R.; Univ. of Illinois, Chicago, IL; Murali, S.; Usmani, Q.N.
1996-01-01
In part 1 the effect of nuclear core dynamics on the binding energies of Λ hypernuclei is discussed in the framework of variational correlated wave functions. In particular, the authors discuss a new rearrangement energy contribution and its effect on the core polarization. In part 2 they consider the interpretation of the Λ single-particle energy in terms of basic Λ-nuclear interactions using a local density approximation based on a Fermi hypernetted chain calculation of the A binding to nuclear matter. To account for the data strongly repulsive 3-body ΛNN forces are required. Also in this framework they discuss core polarization for medium and heavier hypernuclei
Does the Equivalence between Gravitational Mass and Energy Survive for a Composite Quantum Body?
A. G. Lebed
2014-01-01
Full Text Available We define passive and active gravitational mass operators of the simplest composite quantum body—a hydrogen atom. Although they do not commute with its energy operator, the equivalence between the expectation values of passive and active gravitational masses and energy is shown to survive for stationary quantum states. In our calculations of passive gravitational mass operator, we take into account not only kinetic and Coulomb potential energies but also the so-called relativistic corrections to electron motion in a hydrogen atom. Inequivalence between passive and active gravitational masses and energy at a macroscopic level is demonstrated to reveal itself as time-dependent oscillations of the expectation values of the gravitational masses for superpositions of stationary quantum states. Breakdown of the equivalence between passive gravitational mass and energy at a microscopic level reveals itself as unusual electromagnetic radiation, emitted by macroscopic ensemble of hydrogen atoms, moved by small spacecraft with constant velocity in the Earth’s gravitational field. We suggest the corresponding experiment on the Earth’s orbit to detect this radiation, which would be the first direct experiment where quantum effects in general relativity are observed.
Finite energy for a gravitational potential falling slower than 1/r
Comelli, Denis; Crisostomi, Marco; Pilo, Luigi; Nesti, Fabrizio
2011-01-01
The total energy of any acceptable self-gravitating physical system has to be finite. In GR, the static gravitational potential of a self-gravitating body goes as 1/r at large distances and any slower decrease leads to infinite energy. In this work we show that in modified gravity theories the situation can be much different. We show that there exist spherically symmetric solutions with finite total energy, featuring an asymptotic behavior slower than 1/r and generically of the form r γ . This suggests that configurations with nonstandard asymptotics may well turn out to be physical. The effect is due to an extra field coupled only gravitationally, which allows for modifications of the static potential generated by matter, while counterbalancing the apparently infinite energy budget.
Response of spherical gravitational wave antenna modes to high-energy cosmic ray particles
Jr, R M Marinho; Magalhaes, N S; Aguiar, O D; Frajuca, C
2002-01-01
High-energy cosmic ray particles are expected to be a significant source of noise in resonant mass gravitational wave detectors close to the quantum limit. The spherical, fourth generation antennas have been designed to attain such a limit. In this work we will show how the energy of a cosmic ray particle interacting with such an antenna is distributed over its eigenmodes. We will then make some comments on the relevant consequences of such a distribution for gravitational wave detection
Response of spherical gravitational wave antenna modes to high-energy cosmic ray particles
Marinho, R M; Aguiar, O D; Frajuca, C
2002-01-01
High-energy cosmic ray particles are expected to be a significant source of noise in resonant mass gravitational wave detectors close to the quantum limit. The spherical, fourth generation antennas have been designed to attain such a limit. In this work we will show how the energy of a cosmic ray particle interacting with such an antenna is distributed over its eigenmodes. We will then make some comments on the relevant consequences of such a distribution for gravitational wave detection.
Breakdown of the equivalence between gravitational mass and energy for a composite quantum body
Lebed, Andrei G
2014-01-01
The simplest quantum composite body, a hydrogen atom, is considered in the presence of a weak external gravitational field. We define an operator for the passive gravitational mass of the atom in the post-Newtonian approximation of the general relativity and show that it does not commute with its energy operator. Nevertheless, the equivalence between the expectation values of the mass and energy is shown to survive at a macroscopic level for stationary quantum states. Breakdown of the equivalence between passive gravitational mass and energy at a microscopic level for stationary quantum states can be experimentally detected by studying unusual electromagnetic radiation, emitted by the atoms, supported by and moving in the Earth's gravitational field with constant velocity, using spacecraft or satellite
Breakdown of the equivalence between active gravitational mass and energy for a quantum body
Lebed, Andrei G.
2016-01-01
We determine active gravitational mass operator of the simplest composite quantum body - a hydrogen atom - within the semiclassical approach to the Einstein equation for a gravitational field. We show that the expectation value of the mass is equivalent to energy for stationary quantum states. On the other hand, it occurs that, for quantum superpositions of stationary states with constant expectation values of energy, the expectation values of the gravitational mass exhibit time-dependent oscillations. This breaks the equivalence between active gravitational mass and energy and can be observed as a macroscopic effect for a macroscopic ensemble of coherent quantum states of the atoms. The corresponding experiment could be the first direct observation of quantum effects in General Relativity. (paper)
Beth A. Lindsey
2014-01-01
Full Text Available This paper describes an investigation into student reasoning about potential energy in the context of introductory electrostatics. Similar incorrect reasoning patterns emerged both in written questions administered after relevant instruction and in one-on-one interviews. These reasoning patterns are also prevalent in responses to questions posed about gravitational potential energy in the context of universal gravitation in introductory mechanics. This finding is relevant for interdisciplinary research, because many courses in multiple disciplines first introduce the concept of electric potential energy in analogy to gravitational potential energy. The results suggest that in introductory courses students do not gain an understanding of potential energy that is sufficiently robust to apply in more advanced physics courses or in disciplines other than physics, in which students must frequently reason with energy in the context of interactions between atoms and molecules.
Boundary conditions, energies and gravitational heat in general relativity (a classical analysis)
Francaviglia, M; Raiteri, M
2004-01-01
The variation of the energy for a gravitational system is directly defined from the Hamiltonian field equations of general relativity. When the variation of the energy is written in a covariant form, it splits into two (covariant) contributions: one of them is the Komar energy, while the other is the so-called covariant ADM correction term. When specific boundary conditions are analysed one sees that the Komar energy is related to the gravitational heat while the ADM correction term plays the role of the Helmholtz free energy. These properties allow one to establish, inside a classical geometric framework, a formal analogy between gravitation and the laws governing the evolution of a thermodynamical system. The analogy applies to stationary spacetimes admitting multiple causal horizons as well as to AdS Taub-bolt solutions
Energy levels of a scalar particle in a static gravitational field close to the black hole limit
Gossel, G. H.; Berengut, J. C.; Flambaum, V. V.
2011-10-01
The bound-state energy levels of a scalar particle in the gravitational field of finite-sized objects with interiors described by the Florides and Schwarzschild metrics are found. For these metrics, bound states with zero energy (where the binding energy is equal to the rest mass of the scalar particle) only exist when a singularity occurs in the metric. Therefore, in contrast to the Coulomb case, no pairs are produced in the non-singular static metric. For the Florides metric the singularity occurs in the black hole limit, while for the Schwarzschild interior metric it corresponds to infinite pressure at the center. Moreover, the energy spectrum is shown to become quasi-continuous as the metric becomes singular.
Hussain, Ibrar; Qadir, Asghar; Mahomed, F. M.
2009-01-01
Since gravitational wave spacetimes are time-varying vacuum solutions of Einstein's field equations, there is no unambiguous means to define their energy content. However, Weber and Wheeler had demonstrated that they do impart energy to test particles. There have been various proposals to define the energy content, but they have not met with great success. Here we propose a definition using 'slightly broken' Noether symmetries. We check whether this definition is physically acceptable. The procedure adopted is to appeal to 'approximate symmetries' as defined in Lie analysis and use them in the limit of the exact symmetry holding. A problem is noted with the use of the proposal for plane-fronted gravitational waves. To attain a better understanding of the implications of this proposal we also use an artificially constructed time-varying nonvacuum metric and evaluate its Weyl and stress-energy tensors so as to obtain the gravitational and matter components separately and compare them with the energy content obtained by our proposal. The procedure is also used for cylindrical gravitational wave solutions. The usefulness of the definition is demonstrated by the fact that it leads to a result on whether gravitational waves suffer self-damping.
Imprints of the nuclear symmetry energy on gravitational waves from deformed pulsars
Li, Baoan; Krastev, P.G.
2010-01-01
The density dependence of nuclear symmetry energy is a critical input for understanding many interesting phenomena in astrophysics and cosmology. We report here effects of the nuclear symmetry energy partially constrained by terrestrial laboratory experiments on the strength of gravitational waves (GWs) from deformed pulsars at both low and high rotational frequencies. (author)
Biglari, H.; Diamond, P.H.
1988-01-01
A simple physical model which describes the dynamics of turbulence and the spectrum of density fluctuations in compressible, self-gravitating matter and self-binding, phase-space density fluctuations is presented. The two systems are analogous to each other in that each tends to self-organize into hierarchical structures via the mechanism of Jeans collapse. The model, the essential physical ingredient of which is a cascade constrained by the physical requirement of quasivirialization, is shown to exhibit interesting geometric properties such as intrinsic intermittency and anisotropy
Exact relations for energy transfer in self-gravitating isothermal turbulence.
Banerjee, Supratik; Kritsuk, Alexei G
2017-11-01
Self-gravitating isothermal supersonic turbulence is analyzed in the asymptotic limit of large Reynolds numbers. Based on the inviscid invariance of total energy, an exact relation is derived for homogeneous (not necessarily isotropic) turbulence. A modified definition for the two-point energy correlation functions is used to comply with the requirement of detailed energy equipartition in the acoustic limit. In contrast to the previous relations (S. Galtier and S. Banerjee, Phys. Rev. Lett. 107, 134501 (2011)PRLTAO0031-900710.1103/PhysRevLett.107.134501; S. Banerjee and S. Galtier, Phys. Rev. E 87, 013019 (2013)PLEEE81539-375510.1103/PhysRevE.87.013019), the current exact relation shows that the pressure dilatation terms play practically no role in the energy cascade. Both the flux and source terms are written in terms of two-point differences. Sources enter the relation in a form of mixed second-order structure functions. Unlike the kinetic and thermodynamic potential energies, the gravitational contribution is absent from the flux term. An estimate shows that, for the isotropic case, the correlation between density and gravitational acceleration may play an important role in modifying the energy transfer in self-gravitating turbulence. The exact relation is also written in an alternative form in terms of two-point correlation functions, which is then used to describe scale-by-scale energy budget in spectral space.
Andrews, J. B.; Curreri, P. A.; Sandlin, A. C.
1988-01-01
Various Cu-Pb-Al alloys were directionally solidified under 1-g conditions and alternating high-g/low-g conditions (achieved using NSAS's KC-135 aircraft) as a means of studying the influence of interfacial energies and gravitational levels on the resulting microstructures. Directional solidification of low Al content alloys was found to result in samples with coarser more irregular microstructures than in alloys with high Al contents under all the gravity conditions considered. Structures are correlated with interfacial energies, growth rates, and gravitational levels.
Effective gravitational wave stress-energy tensor in alternative theories of gravity
Stein, Leo C.; Yunes, Nicolas
2011-01-01
The inspiral of binary systems in vacuum is controlled by the stress-energy of gravitational radiation and any other propagating degrees of freedom. For gravitational waves, the dominant contribution is characterized by an effective stress-energy tensor at future null infinity. We employ perturbation theory and the short-wavelength approximation to compute this stress-energy tensor in a wide class of alternative theories. We find that this tensor is generally a modification of that first computed by Isaacson, where the corrections can dominate over the general relativistic term. In a wide class of theories, however, these corrections identically vanish at asymptotically flat, future, null infinity, reducing the stress-energy tensor to Isaacson's. We exemplify this phenomenon by first considering dynamical Chern-Simons modified gravity, which corrects the action via a scalar field and the contraction of the Riemann tensor and its dual. We then consider a wide class of theories with dynamical scalar fields coupled to higher-order curvature invariants and show that the gravitational wave stress-energy tensor still reduces to Isaacson's. The calculations presented in this paper are crucial to perform systematic tests of such modified gravity theories through the orbital decay of binary pulsars or through gravitational wave observations.
Holographic dark energy with varying gravitational constant in Hořava-Lifshitz cosmology
Setare, M.R. [Department of Physics, University of Kurdistan, Pasdaran Ave., Sanandaj (Iran, Islamic Republic of); Jamil, Mubasher, E-mail: rezakord@ipm.ir, E-mail: mjamil@camp.nust.edu.pk [Center for Advanced Mathematics and Physics, National University of Sciences and Technology, Rawalpindi, 46000 (Pakistan)
2010-02-01
We investigate the holographic dark energy scenario with a varying gravitational constant in a flat background in the context of Hořava-Lifshitz gravity. We extract the exact differential equation determining the evolution of the dark energy density parameter, which includes G variation term. Also we discuss a cosmological implication of our work by evaluating the dark energy equation of state for low redshifts containing varying G corrections.
Moffat, J.W.; Svoboda, T.
1991-01-01
The stress-energy tensor for a a general spherically symmetric matter distribution in the nonsymmetric gravitational theory (NGT) is determined using a heuristic argument. Using this tensor and the NGT field equations, it is shown that a wormhole threaded with matter must necessarily have a radial tension greater than the mass-energy density in the throat region. Hence, as in general relativity, a traversible wormhole in NGT must contain matter with a negative stress energy
Probing gravitational non-minimal coupling with dark energy surveys
Geng, Chao-Qiang; Lee, Chung-Chi; Wu, Yi-Peng
2017-01-01
We investigate observational constraints on a specific one-parameter extension to the minimal quintessence model, where the quintessence field acquires a quadratic coupling to the scalar curvature through a coupling constant ξ. The value of ξ is highly suppressed in typical tracker models if the late-time cosmic acceleration is driven at some field values near the Planck scale. We test ξ in a second class of models in which the field value today becomes a free model parameter. We use the combined data from type-Ia supernovae, cosmic microwave background, baryon acoustic oscillations and matter power spectrum, to weak lensing measurements and find a best-fit value ξ > 0.289 where ξ = 0 is excluded outside the 95% confidence region. The effective gravitational constant G_e_f_f subject to the hint of a non-zero ξ is constrained to -0.003 < 1 - G_e_f_f/G < 0.033 at the same confidence level on cosmological scales, and it can be narrowed down to 1 - G_e_f_f/G < 2.2 x 10"-"5 when combining with Solar System tests. (orig.)
Probing gravitational non-minimal coupling with dark energy surveys
Geng, Chao-Qiang [Chongqing University of Posts and Telecommunications, Chongqing (China); National Tsing Hua University, Department of Physics, Hsinchu (China); National Center for Theoretical Sciences, Hsinchu (China); Lee, Chung-Chi [National Center for Theoretical Sciences, Hsinchu (China); Wu, Yi-Peng [Academia Sinica, Institute of Physics, Taipei (China)
2017-03-15
We investigate observational constraints on a specific one-parameter extension to the minimal quintessence model, where the quintessence field acquires a quadratic coupling to the scalar curvature through a coupling constant ξ. The value of ξ is highly suppressed in typical tracker models if the late-time cosmic acceleration is driven at some field values near the Planck scale. We test ξ in a second class of models in which the field value today becomes a free model parameter. We use the combined data from type-Ia supernovae, cosmic microwave background, baryon acoustic oscillations and matter power spectrum, to weak lensing measurements and find a best-fit value ξ > 0.289 where ξ = 0 is excluded outside the 95% confidence region. The effective gravitational constant G{sub eff} subject to the hint of a non-zero ξ is constrained to -0.003 < 1 - G{sub eff}/G < 0.033 at the same confidence level on cosmological scales, and it can be narrowed down to 1 - G{sub eff}/G < 2.2 x 10{sup -5} when combining with Solar System tests. (orig.)
A study of gravitational collapse with decaying of the vacuum energy
Campos, M. de
2006-01-01
We study the gravitational collapse of a dust dark matter, in a Λ background. We consider two distinct cases: First we do not have a dark matter and dark energy coupling; second, we consider that Λ decay in dark particles. The approach adopted assumes a modified matter expansion rate and we have formation of a black hole, since that, we have the formation of an apparent horizon. Finally, a brief comparison of the process of matter condensation using the gravitational collapse approach and the linear scalar perturbation theory is considered. (author)
Some consequences of the law of local energy conservation in the gravitational field
Beshtoev, Kh.M.
2001-01-01
At gravitational interactions of bodies and particles there appears the defect of masses, i.e. the energy yields since the bodies (or particles) are attracted. It is shown that this changing of the effective mass of the body (or the particle) in the external gravitational field leads to changes of the measurement units: velocity and length (relative to the standard measurement units). The expression describing the advance of the perihelion of the planet (the Mercury) has been obtained. This expression is mathematically identical to Einstein's equation for the advance of the perihelion of the Mercury
Vibration Energy Harvester with Bi-stable Curved Beam Spring Offset by Gravitational Acceleration
Yamamoto, Koki; Fujita, Takayuki; Kanda, Kensuke; Maenaka, Kazusuke; Badel, Adrien; Formosa, Fabien
2015-01-01
We developed MEMS bi-stable spring for vibration energy harvester (VEH), which consists of intrinsically curved shape spring and gravitational acceleration. By applying the gravitational acceleration, the curved beam is offset to the gravity direction. It will make more symmetrical bi-stable motion and the symmetry is improved from 3.3 to 65.4%. We proposed that the combination between curved beam and gravity acceleration for decreasing snap- through acceleration. From the analytical result, we investigate the combination can effective to use for decreasing of snap-through force. We also fabricated the prototype device by using MEMS fabrication process. The frequency response for horizontal direction and the acceleration response for vertical direction are measured. The acceleration response shows that the gravitational acceleration improves the symmetry of snap-through force. (paper)
First calculation of the deuteron binding energy
Schaegger, B.
2012-01-01
No universal constant characterizing the nuclear force has yet been found as for gravity and electromagnetism. The neutron is globally neutral with a zero net charge. The charges contained in a neutron may be separated by the electric field of a nearby proton and therefore being attracted by electrostatic induction in the same way as a rubbed plastic pen attracts small pieces of paper. There is also a magnetic force that may repel the nucleons like magnets in the proper relative orientation. In the deuteron, the heavy hydrogen nucleus, the induced electrostatic attraction is equilibrated by the magnetic repulsion between the opposite and colinear moments of the nucleons. Equilibrium is calculated by minimizing the electromagnetic interaction potential, giving a binding energy of 1.6 MeV, not much lower than the experimental value, 2.2 MeV. No fitting parameter is used: it is a true ab initio calculation
Measuring Intermolecular Binding Energies by Laser Spectroscopy.
Knochenmuss, Richard; Maity, Surajit; Féraud, Géraldine; Leutwyler, Samuel
2017-02-22
The ground-state dissociation energy, D0(S0), of isolated intermolecular complexes in the gas phase is a fundamental measure of the interaction strength between the molecules. We have developed a three-laser, triply resonant pump-dump-probe technique to measure dissociation energies of jet-cooled M•S complexes, where M is an aromatic chromophore and S is a closed-shell 'solvent' molecule. Stimulated emission pumping (SEP) via the S0→S1 electronic transition is used to precisely 'warm' the complex by populating high vibrational levels v" of the S0 state. If the deposited energy E(v") is less than D0(S0), the complex remains intact, and is then mass- and isomer-selectively detected by resonant two-photon ionization (R2PI) with a third (probe) laser. If the pumped level is above D0(S0), the hot complex dissociates and the probe signal disappears. Combining the fluorescence or SEP spectrum of the cold complex with the SEP breakoff of the hot complex brackets D0(S0). The UV chromophores 1-naphthol and carbazole were employed; these bind either dispersively via the aromatic rings, or form a hydrogen bond via the -OH or -NH group. Dissociation energies have been measured for dispersively bound complexes with noble gases (Ne, Kr, Ar, Xe), diatomics (N2, CO), alkanes (methane to n-butane), cycloalkanes (cyclopropane to cycloheptane), and unsaturated compounds (ethene, benzene). Hydrogen-bond dissociation energies have been measured for H2O, D2O, methanol, ethanol, ethers (oxirane, oxetane), NH3 and ND3.
The gravitational wave stress–energy (pseudo)-tensor in modified gravity
Saffer, Alexander; Yunes, Nicolás; Yagi, Kent
2018-03-01
The recent detections of gravitational waves by the advanced LIGO and Virgo detectors open up new tests of modified gravity theories in the strong-field and dynamical, extreme gravity regime. Such tests rely sensitively on the phase evolution of the gravitational waves, which is controlled by the energy–momentum carried by such waves out of the system. We here study four different methods for finding the gravitational wave stress–energy pseudo-tensor in gravity theories with any combination of scalar, vector, or tensor degrees of freedom. These methods rely on the second variation of the action under short-wavelength averaging, the second perturbation of the field equations in the short-wavelength approximation, the construction of an energy complex leading to a Landau–Lifshitz tensor, and the use of Noether’s theorem in field theories about a flat background. We apply these methods in general relativity, Jordan–Fierz–Brans–Dicky theoy, and Einstein-Æther theory to find the gravitational wave stress–energy pseudo-tensor and calculate the rate at which energy and linear momentum is carried away from the system. The stress–energy tensor and the rate of linear momentum loss in Einstein-Æther theory are presented here for the first time. We find that all methods yield the same rate of energy loss, although the stress–energy pseudo-tensor can be functionally different. We also find that the Noether method yields a stress–energy tensor that is not symmetric or gauge-invariant, and symmetrization via the Belinfante procedure does not fix these problems because this procedure relies on Lorentz invariance, which is spontaneously broken in Einstein-Æther theory. The methods and results found here will be useful for the calculation of predictions in modified gravity theories that can then be contrasted with observations.
Duality of quasilocal gravitational energy and charges with nonorthogonal boundaries
Kim, Sung-Won; Kim, Won Tae; Oh, John J.; Yee, Ki Hyuk
2003-01-01
We study the duality of quasilocal energy and charges with nonorthogonal boundaries in the (2+1)-dimensional low-energy string theory. Quasilocal quantities shown in previous work and also some new variables arising from considering the nonorthogonal boundaries are presented, and the boost relations between these quantities are discussed. Moreover, we show that the dual properties of quasilocal variables, such as quasilocal energy density, momentum densities, surface stress densities, dilaton pressure densities, and Neveu-Schwarz charge density, are still valid in the moving observer's frame
Bulyzhenkov, I. E.
2018-02-01
Translational ordering of the internal kinematic chaos provides the Special Relativity referents for the geodesic motion of warm thermodynamical bodies. Taking identical mathematics, relativistic physics of the low speed transport of time-varying heat-energies differs from Newton's physics of steady masses without internal degrees of freedom. General Relativity predicts geodesic changes of the internal heat-energy variable under the free gravitational fall and the geodesic turn in the radial field center. Internal heat variations enable cyclic dynamics of decelerated falls and accelerated takeoffs of inertial matter and its structural self-organization. The coordinate speed of the ordered spatial motion takes maximum under the equipartition of relativistic internal and translational kinetic energies. Observable predictions are discussed for verification/falsification of the principle of equipartition as a new basic for the ordered motion and self-organization in external fields, including gravitational, electromagnetic, and thermal ones.
Effect of energy deposited by cosmic-ray particles on interferometric gravitational wave detectors
Yamamoto, Kazuhiro; Hayakawa, Hideaki; Okada, Atsushi; Uchiyama, Takashi; Miyoki, Shinji; Ohashi, Masatake; Kuroda, Kazuaki; Kanda, Nobuyuki; Tatsumi, Daisuke; Tsunesada, Yoshiki
2008-01-01
We investigated the noise of interferometric gravitational wave detectors due to heat energy deposited by cosmic-ray particles. We derived a general formula that describes the response of a mirror against a cosmic-ray passage. We found that there are differences in the comic-ray responses (the dependence of temperature and cosmic-ray track position) in cases of interferometric and resonant gravitational wave detectors. The power spectral density of vibrations caused by low-energy secondary muons is 100 times smaller than the goal sensitivity of future second-generation interferometer projects, such as LCGT and Advanced LIGO. The arrival frequency of high-energy cosmic-ray muons that generate enough large showers inside mirrors of LCGT and Advanced LIGO is one per a millennium. We also discuss the probability of exotic-particle detection with interferometers.
Fitting theories of nuclear binding energies
Bertsch, G.F.; Sabbey, B.; Uusnaekki, M.
2005-01-01
In developing theories of nuclear binding energy such as density-functional theory, the effort required to make a fit can be daunting because of the large number of parameters that may be in the theory and the large number of nuclei in the mass table. For theories based on the Skyrme interaction, the effort can be reduced considerably by using the singular value decomposition to reduce the size of the parameter space. We find that the sensitive parameters define a space of dimension four or so, and within this space a linear refit is adequate for a number of Skyrme parameters sets from the literature. We find no marked differences in the quality of the fit among the SLy4, the BSk4, and SkP parameter sets. The root-mean-square residual error in even-even nuclei is about 1.5 MeV, half the value of the liquid drop model. We also discuss an alternative norm for evaluating mass fits, the Chebyshev norm. It focuses attention on the cases with the largest discrepancies between theory and experiment. We show how it works with the liquid drop model and make some applications to models based on Skyrme energy functionals. The Chebyshev norm seems to be more sensitive to new experimental data than the root-mean-square norm. The method also has the advantage that candidate improvements to the theories can be assessed with computations on smaller sets of nuclei
Is Gravitational Aberration Responsible for the Origin of Dark Energy?
Křížek, M.; Brandts, J.; Somer, L.; Del Valle, C.A.; Longoria, D.F.
2012-01-01
At the end of the 20th century, it was discovered that the expansion of the Universe is speeding up. This acceleration is attributed to dark energy, which seems to be distributed uniformly almost everywhere and thus essentially influences the Hubble parameter H = H(t) characterizing this expansion.
Binding-energy distribution and dephasing of localized biexcitons
Langbein, Wolfgang Werner; Hvam, Jørn Märcher; Umlauff, M.
1997-01-01
We report on the binding energy and dephasing of localized biexciton states in narrow ZnSe multiple quantum wells. The measured binding-energy distribution of the localized biexcitons shows a width of 2.2 meV centered at 8.5 meV, and is fairly independent of the exciton localization energy. In fo...
High-energy gravitational scattering and the general relativistic two-body problem
Damour, Thibault
2018-02-01
A technique for translating the classical scattering function of two gravitationally interacting bodies into a corresponding (effective one-body) Hamiltonian description has been recently introduced [Phys. Rev. D 94, 104015 (2016), 10.1103/PhysRevD.94.104015]. Using this technique, we derive, for the first time, to second-order in Newton's constant (i.e. one classical loop) the Hamiltonian of two point masses having an arbitrary (possibly relativistic) relative velocity. The resulting (second post-Minkowskian) Hamiltonian is found to have a tame high-energy structure which we relate both to gravitational self-force studies of large mass-ratio binary systems, and to the ultra high-energy quantum scattering results of Amati, Ciafaloni and Veneziano. We derive several consequences of our second post-Minkowskian Hamiltonian: (i) the need to use special phase-space gauges to get a tame high-energy limit; and (ii) predictions about a (rest-mass independent) linear Regge trajectory behavior of high-angular-momenta, high-energy circular orbits. Ways of testing these predictions by dedicated numerical simulations are indicated. We finally indicate a way to connect our classical results to the quantum gravitational scattering amplitude of two particles, and we urge amplitude experts to use their novel techniques to compute the two-loop scattering amplitude of scalar masses, from which one could deduce the third post-Minkowskian effective one-body Hamiltonian.
Simulations of the Fe K α Energy Spectra from Gravitationally Microlensed Quasars
Krawczynski, H. [Physics Department and McDonnell Center for the Space Sciences, Washington University in St. Louis, 1 Brookings Drive, CB 1105, St. Louis, MO 63130 (United States); Chartas, G., E-mail: krawcz@wustl.edu [Department of Physics and Astronomy, College of Charleston, Charleston, SC 29424 (United States)
2017-07-10
The analysis of the Chandra X-ray observations of the gravitationally lensed quasar RX J1131−1231 revealed the detection of multiple and energy-variable spectral peaks. The spectral variability is thought to result from the microlensing of the Fe K α emission, selectively amplifying the emission from certain regions of the accretion disk with certain effective frequency shifts of the Fe K α line emission. In this paper, we combine detailed simulations of the emission of Fe K α photons from the accretion disk of a Kerr black hole with calculations of the effect of gravitational microlensing on the observed energy spectra. The simulations show that microlensing can indeed produce multiply peaked energy spectra. We explore the dependence of the spectral characteristics on black hole spin, accretion disk inclination, corona height, and microlensing amplification factor and show that the measurements can be used to constrain these parameters. We find that the range of observed spectral peak energies of QSO RX J1131−1231 can only be reproduced for black hole inclinations exceeding 70° and for lamppost corona heights of less than 30 gravitational radii above the black hole. We conclude by emphasizing the scientific potential of studies of the microlensed Fe K α quasar emission and the need for more detailed modeling that explores how the results change for more realistic accretion disk and corona geometries and microlensing magnification patterns. A full analysis should furthermore model the signal-to-noise ratio of the observations and the resulting detection biases.
Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations
Lapelosa, Mauro; Gallicchio, Emilio; Levy, Ronald M.
2011-01-01
The Binding Energy Distribution Analysis Method (BEDAM) is employed to compute the standard binding free energies of a series of ligands to a FK506 binding protein (FKBP12) with implicit solvation. Binding free energy estimates are in reasonably good agreement with experimental affinities. The conformations of the complexes identified by the simulations are in good agreement with crystallographic data, which was not used to restrain ligand orientations. The BEDAM method is based on λ -hopping Hamiltonian parallel Replica Exchange (HREM) molecular dynamics conformational sampling, the OPLS-AA/AGBNP2 effective potential, and multi-state free energy estimators (MBAR). Achieving converged and accurate results depends on all of these elements of the calculation. Convergence of the binding free energy is tied to the level of convergence of binding energy distributions at critical intermediate states where bound and unbound states are at equilibrium, and where the rate of binding/unbinding conformational transitions is maximal. This finding mirrors similar observations in the context of order/disorder transitions as for example in protein folding. Insights concerning the physical mechanism of ligand binding and unbinding are obtained. Convergence for the largest FK506 ligand is achieved only after imposing strict conformational restraints, which however require accurate prior structural knowledge of the structure of the complex. The analytical AGBNP2 model is found to underestimate the magnitude of the hydrophobic driving force towards binding in these systems characterized by loosely packed protein-ligand binding interfaces. Rescoring of the binding energies using a numerical surface area model corrects this deficiency. This study illustrates the complex interplay between energy models, exploration of conformational space, and free energy estimators needed to obtain robust estimates from binding free energy calculations. PMID:22368530
Cosmology and Gravitation: the grand scheme for High-Energy Physics
Binétruy, P.
2014-12-10
These lectures describe how the Standard Model of cosmology ( Λ CDM) has developped, based on observational facts but also on ideas formed in the context of the theory of fundamental interactions, both gravitational and non-gravitational, the latter being described by the Standard Model of high energy physics. It focuses on the latest developments, in particular the precise knowledge of the early Universe provided by the observation of the Cosmic Microwave Background and the discovery of the present acceleration of the expansion of the Universe. While insisting on the successes of the Standard Model of cosmology, we will stress that it rests on three pillars which involve many open questions: the theory of inflation, the nature of dark matter and of dark energy. We will devote one chapter to each of these issues, describing in particular how this impacts our views on the theory of fundamental interactions. More technical parts are given in italics. They may be skipped altogether.
Implicit ligand theory for relative binding free energies
Nguyen, Trung Hai; Minh, David D. L.
2018-03-01
Implicit ligand theory enables noncovalent binding free energies to be calculated based on an exponential average of the binding potential of mean force (BPMF)—the binding free energy between a flexible ligand and rigid receptor—over a precomputed ensemble of receptor configurations. In the original formalism, receptor configurations were drawn from or reweighted to the apo ensemble. Here we show that BPMFs averaged over a holo ensemble yield binding free energies relative to the reference ligand that specifies the ensemble. When using receptor snapshots from an alchemical simulation with a single ligand, the new statistical estimator outperforms the original.
Perturbation method for calculating impurity binding energy in an ...
Nilanjan Sil
2017-12-18
Dec 18, 2017 ... Abstract. In the present paper, we have studied the binding energy of the shallow donor hydrogenic impurity, which is confined in an inhomogeneous cylindrical quantum dot (CQD) of GaAs-AlxGa1−xAs. Perturbation method is used to calculate the binding energy within the framework of effective mass ...
Extrapolations of nuclear binding energies from new linear mass relations
Hove, D.; Jensen, A. S.; Riisager, K.
2013-01-01
We present a method to extrapolate nuclear binding energies from known values for neighboring nuclei. We select four specific mass relations constructed to eliminate smooth variation of the binding energy as function nucleon numbers. The fast odd-even variations are avoided by comparing nuclei...
Deep Rapid Optical Follow-Up of Gravitational Wave Sources with the Dark Energy Camera
Cowperthwaite, Philip
2018-01-01
The detection of an electromagnetic counterpart associated with a gravitational wave detection by the Advanced LIGO and VIRGO interferometers is one of the great observational challenges of our time. The large localization regions and potentially faint counterparts require the use of wide-field, large aperture telescopes. As a result, the Dark Energy Camera, a 3.3 sq deg CCD imager on the 4-m Blanco telescope at CTIO in Chile is the most powerful instrument for this task in the Southern Hemisphere. I will report on the results from our joint program between the community and members of the dark energy survey to conduct rapid and efficient follow-up of gravitational wave sources. This includes systematic searches for optical counterparts, as well as developing an understanding of contaminating sources on timescales not normally probed by traditional untargeted supernova surveys. I will additionally comment on the immense science gains to be made by a joint detection and discuss future prospects from the standpoint of both next generation wide-field telescopes and next generation gravitational wave detectors.
Theoretical motivation for gravitation experiments on ultra-low energy antiprotons and antihydrogen
Nieto, M.M.
1995-01-01
It is known that the generally accepted theories of gravity and quantum mechanics are fundamentally incompatible. Thus, when one tries to combine these theories, one must beware of physical pitfalls. Modern theories of quantum gravity are trying to overcome these problems. Any ideas must confront the present agreement with general relativity, but yet be free to wonder about not understood phenomena, such as the dark matter problem. This all has led some open-quotes intrepidclose quotes theorists to consider a new gravitational regime, that of antimatter. Even more open-quotes daringclose quotes experimentalists are attempting, or considering attempting, the measurement of the gravitational force on antimatter, including low-energy antiprotons and, perhaps most enticing, antihydrogen
High-energy astrophysics and the search for sources of gravitational waves.
O'Brien, P T; Evans, P
2018-05-28
The dawn of the gravitational-wave (GW) era has sparked a greatly renewed interest into possible links between sources of high-energy radiation and GWs. The most luminous high-energy sources-gamma-ray bursts (GRBs)-have long been considered as very likely sources of GWs, particularly from short-duration GRBs, which are thought to originate from the merger of two compact objects such as binary neutron stars and a neutron star-black hole binary. In this paper, we discuss: (i) the high-energy emission from short-duration GRBs; (ii) what other sources of high-energy radiation may be observed from binary mergers; and (iii) how searches for high-energy electromagnetic counterparts to GW events are performed with current space facilities. While current high-energy facilities, such as Swift and Fermi, play a crucial role in the search for electromagnetic counterparts, new space missions will greatly enhance our capabilities for joint observations. We discuss why such facilities, which incorporate new technology that enables very wide-field X-ray imaging, are required if we are to truly exploit the multi-messenger era.This article is part of a discussion meeting issue 'The promises of gravitational-wave astronomy'. © 2018 The Author(s).
High-energy astrophysics and the search for sources of gravitational waves
O'Brien, P. T.; Evans, P.
2018-05-01
The dawn of the gravitational-wave (GW) era has sparked a greatly renewed interest into possible links between sources of high-energy radiation and GWs. The most luminous high-energy sources-gamma-ray bursts (GRBs)-have long been considered as very likely sources of GWs, particularly from short-duration GRBs, which are thought to originate from the merger of two compact objects such as binary neutron stars and a neutron star-black hole binary. In this paper, we discuss: (i) the high-energy emission from short-duration GRBs; (ii) what other sources of high-energy radiation may be observed from binary mergers; and (iii) how searches for high-energy electromagnetic counterparts to GW events are performed with current space facilities. While current high-energy facilities, such as Swift and Fermi, play a crucial role in the search for electromagnetic counterparts, new space missions will greatly enhance our capabilities for joint observations. We discuss why such facilities, which incorporate new technology that enables very wide-field X-ray imaging, are required if we are to truly exploit the multi-messenger era. This article is part of a discussion meeting issue `The promises of gravitational-wave astronomy'.
Does the detection of primordial gravitational waves exclude low energy inflation?
Tomohiro Fujita
2018-03-01
Full Text Available We show that a detectable tensor-to-scalar ratio (r≥10−3 on the CMB scale can be generated even during extremely low energy inflation which saturates the BBN bound ρinf≈(30MeV4. The source of the gravitational waves is not quantum fluctuations of graviton but those of SU(2 gauge fields, energetically supported by coupled axion fields. The curvature perturbation, the backreaction effect and the validity of perturbative treatment are carefully checked. Our result indicates that measuring r alone does not immediately fix the inflationary energy scale.
On binding energy of trions in bulk materials
Filikhin, Igor; Kezerashvili, Roman Ya.; Vlahovic, Branislav
2018-03-01
We study the negatively T- and positively T+ charged trions in bulk materials in the effective mass approximation within the framework of a potential model. The binding energies of trions in various semiconductors are calculated by employing Faddeev equation in configuration space. Results of calculations of the binding energies for T- are consistent with previous computational studies and are in reasonable agreement with experimental measurements, while the T+ is unbound for all considered cases. The mechanism of formation of the binding energy of trions is analyzed by comparing contributions of a mass-polarization term related to kinetic energy operators and a term related to the Coulomb repulsion of identical particles.
Evoli, Stefania
2016-11-10
Human serum albumin possesses multiple binding sites and transports a wide range of ligands that include the anti-inflammatory drug ibuprofen. A complete map of the binding sites of ibuprofen in albumin is difficult to obtain in traditional experiments, because of the structural adaptability of this protein in accommodating small ligands. In this work, we provide a set of predictions covering the geometry, affinity of binding and protonation state for the pharmaceutically most active form (S-isomer) of ibuprofen to albumin, by using absolute binding free energy calculations in combination with classical molecular dynamics (MD) simulations and molecular docking. The most favorable binding modes correctly reproduce several experimentally identified binding locations, which include the two Sudlow\\'s drug sites (DS2 and DS1) and the fatty acid binding sites 6 and 2 (FA6 and FA2). Previously unknown details of the binding conformations were revealed for some of them, and formerly undetected binding modes were found in other protein sites. The calculated binding affinities exhibit trends which seem to agree with the available experimental data, and drastically degrade when the ligand is modeled in a protonated (neutral) state, indicating that ibuprofen associates with albumin preferentially in its charged form. These findings provide a detailed description of the binding of ibuprofen, help to explain a wide range of results reported in the literature in the last decades, and demonstrate the possibility of using simulation methods to predict ligand binding to albumin.
Bondi, H.
1979-01-01
In spite of the strength of gravitational focres between celestial bodies, gravitational capture is not a simple concept. The principles of conservation of linear momentum and of conservation of angular momentum, always impose severe constraints, while conservation of energy and the vital distinction between dissipative and non-dissipative systems allows one to rule out capture in a wide variety of cases. In complex systems especially those without dissipation, long dwell time is a more significant concept than permanent capture. (author)
Banerjee, Supratik; Kritsuk, Alexei G.
2018-02-01
Three-dimensional, compressible, magnetohydrodynamic turbulence of an isothermal, self-gravitating fluid is analyzed using two-point statistics in the asymptotic limit of large Reynolds numbers (both kinetic and magnetic). Following an alternative formulation proposed by Banerjee and Galtier [Phys. Rev. E 93, 033120 (2016), 10.1103/PhysRevE.93.033120; J. Phys. A: Math. Theor. 50, 015501 (2017), 10.1088/1751-8113/50/1/015501], an exact relation has been derived for the total energy transfer. This approach results in a simpler relation expressed entirely in terms of mixed second-order structure functions. The kinetic, thermodynamic, magnetic, and gravitational contributions to the energy transfer rate can be easily separated in the present form. By construction, the new formalism includes such additional effects as global rotation, the Hall term in the induction equation, etc. The analysis shows that solid-body rotation cannot alter the energy flux rate of compressible turbulence. However, the contribution of a uniform background magnetic field to the flux is shown to be nontrivial unlike in the incompressible case. Finally, the compressible, turbulent energy flux rate does not vanish completely due to simple alignments, which leads to a zero turbulent energy flux rate in the incompressible case.
Jorgensen, Peter L.; Pedersen, Per Amstrup
2000-01-01
Na,K-ATPase; Mutagenesis; Na+ binding; K+ binding; Tl+ binding; Mg2+ binding; ATP binding; Cation binding site; Energy transduction......Na,K-ATPase; Mutagenesis; Na+ binding; K+ binding; Tl+ binding; Mg2+ binding; ATP binding; Cation binding site; Energy transduction...
Constraints on Dark Energy Models from Galaxy Clusters and Gravitational Lensing Data
Alexander Bonilla
2018-01-01
Full Text Available The Sunyaev–Zel’dovich (SZ effect is a global distortion of the Cosmic Microwave Background (CMB spectrum as a result of its interaction with a hot electron plasma in the intracluster medium of large structures gravitationally viralized such as galaxy clusters (GC. Furthermore, this hot gas of electrons emits X-rays due to its fall in the gravitational potential well of the GC. The analysis of SZ and X-ray data provides a method for calculating distances to GC at high redshifts. On the other hand, many galaxies and GC produce a Strong Gravitational Lens (SGL effect, which has become a useful astrophysical tool for cosmology. We use these cosmological tests in addition to more traditional ones to constrain some alternative dark energy (DE models, including the study of the history of cosmological expansion through the cosmographic parameters. Using Akaike and Bayesian Information Criterion, we find that the w C D M and Λ C D M models are the most favoured by the observational data. In addition, we found at low redshift a peculiar behavior of slowdown of the universe, which occurs in dynamical DE models when we use data from GC.
Using the fast fourier transform in binding free energy calculations.
Nguyen, Trung Hai; Zhou, Huan-Xiang; Minh, David D L
2018-04-30
According to implicit ligand theory, the standard binding free energy is an exponential average of the binding potential of mean force (BPMF), an exponential average of the interaction energy between the unbound ligand ensemble and a rigid receptor. Here, we use the fast Fourier transform (FFT) to efficiently evaluate BPMFs by calculating interaction energies when rigid ligand configurations from the unbound ensemble are discretely translated across rigid receptor conformations. Results for standard binding free energies between T4 lysozyme and 141 small organic molecules are in good agreement with previous alchemical calculations based on (1) a flexible complex ( R≈0.9 for 24 systems) and (2) flexible ligand with multiple rigid receptor configurations ( R≈0.8 for 141 systems). While the FFT is routinely used for molecular docking, to our knowledge this is the first time that the algorithm has been used for rigorous binding free energy calculations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Rahman, Imran; Vasant, Pandian M.; Singh, Balbir Singh Mahinder; Abdullah-Al-Wadud, M.
2014-10-01
Recent researches towards the use of green technologies to reduce pollution and increase penetration of renewable energy sources in the transportation sector are gaining popularity. The development of the smart grid environment focusing on PHEVs may also heal some of the prevailing grid problems by enabling the implementation of Vehicle-to-Grid (V2G) concept. Intelligent energy management is an important issue which has already drawn much attention to researchers. Most of these works require formulation of mathematical models which extensively use computational intelligence-based optimization techniques to solve many technical problems. Higher penetration of PHEVs require adequate charging infrastructure as well as smart charging strategies. We used Gravitational Search Algorithm (GSA) to intelligently allocate energy to the PHEVs considering constraints such as energy price, remaining battery capacity, and remaining charging time.
Albert, A.; Andre, M.; Anghinolfi, M.; Anton, G.; Ardid, M.; Aubert, J. -J.; Avgitas, T.; Baret, B.; Barrios-Marti, J.; Basa, S.; Bertin, V.; Biagi, S.; Bormuth, R.; Bourret, S.; Bouwhuis, M. C.; Bruijn, R.; Brunner, J.; Busto, J.; Capone, A.; Caramete, L.; Carr, J.; Celli, S.; Chiarusi, T.; Circella, M.; Coelho, J. A. B.; Coleiro, A.; Coniglione, R.; Costantini, H.; Coyle, P.; Creusot, A.; Deschamps, A.; De Bonis, G.; Distefano, C.; Di Palma, I.; Donzaud, C.; Dornic, D.; Drouhin, D.; Eberl, T.; El Bojaddaini, I.; Elsaesser, D.; Enzenhofer, A.; Felis, I.; Fusco, L. A.; Galata, S.; Gay, P.; Giordano, V.; Glotin, H.; Gregoire, T.; Ruiz, R. Gracia; Graf, K.; Hallmann, S.; van Haren, H.; Heijboer, A. J.; Hello, Y.; Hernandez-Rey, J. J.; Hoessl, J.; Hofestaedt, J.; Hugon, C.; Illuminati, G.; James, C. 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Raffai,; Raja, S.; Rajan, C.; Rakhmanov, M.; Rapagnani, P.; Raymond, V.; Razzano, M.; Re, V.; Read, J.; Regimbau, T.; Rei, L.; Reid, S.; Reitze, D. H.; Rew, H.; Reyes, S. D.; Rhoades, E.; Ricci, F.; Riles, K.; Rizzo, M.; Robertson, N. A.; Robie, R.; Robinet, F.; Rocchi, A.; Rolland, L.; Rollins, J. G.; Roma, V. J.; Romano, R.; Romie, J. H.; Rosinska, D.; Rowan, S.; Ruediger, A.; Ruggi, P.; Ryan, K.; Sachdev, S.; Sadecki, T.; Sadeghian, L.; Sakellariadou, M.; Salconi, L.; Saleem, M.; Salemi, F.; Samajdar, A.; Sammut, L.; Sampson, L. M.; Sanchez, E. J.; Sandberg, V.; Sanders, J. R.; Sassolas, B.; Sathyaprakash, B. S.; Saulson, P. R.; Sauter, O.; Savage, R. L.; Sawadsky, A.; Schale, P.; Scheuer, J.; Schmidt, E.; Schmidt, J.; Schmidt, P.; Schnabel, R.; Schofield, R. M. S.; Schoenbeck, A.; Schreiber, E.; Schuette, D.; Schutz, B. F.; Schwalbe, S. G.; Scott, J.; Scott, S. M.; Sellers, D.; Sengupta, A. S.; Sentenac, D.; Sequino, V.; Sergeev, A.; Setyawati, Y.; Shaddock, D. A.; Shaffer, T. J.; Shahriar, M. S.; Shapiro, B.; Shawhan, P.; Sheperd, A.; Shoemaker, D. H.; Shoemaker, D. M.; Siellez, K.; Siemens, X.; Sieniawska, M.; Sigg, D.; Silva, A. D.; Singer, A.; Singer, L. P.; Singh, A.; Singh, R.; Singhal, A.; Sintes, A. M.; Slagmolen, B. J. J.; Smith, B.; Smith, R. J. E.; Smith, R. J. E.; Son, E. J.; Sorazu, B.; Sorrentino, F.; Souradeep, T.; Spencer, A. P.; Srivastava, A. K.; Staley, A.; Steinke, M.; Steinlechner, J.; Steinlechner, S.; Steinmeyer, D.; Stephens, B. C.; Stevenson, S. P.; Stone, R.; Strain, K. A.; Straniero, N.; Stratta, G.; Strigin, S. E.; Sturani, R.; Stuver, A. L.; Summerscales, T. Z.; Sun, L.; Sunil, S.; Sutton, P. J.; Swinkels, B. L.; Szczepanczyk, M. J.; Tacca, M.; Talukder, D.; Tanner, D. B.; M. Tapai,; Taracchini, A.; Taylor, R.; Theeg, T.; Thomas, E. G.; Thomas, M.; Thomas, P.; Thorne, K. A.; Thrane, E.; Tippens, T.; Tiwari, S.; Tiwari, V.; Tokmakov, K. V.; Toland, K.; Tomlinson, C.; Tonelli, M.; Tornasi, Z.; Torrie, C. I.; Toyra, D.; Travasso, F.; Traylor, G.; Trifiro, D.; Trinastic, J.; Tringali, M. C.; Trozzo, L.; Tse, M.; Tso, R.; Turconi, M.; Tuyenbayev, D.; Ugolini, D.; Unnikrishnan, C. S.; Urban, A. L.; Usman, S. A.; Vahlbruch, H.; Vajente, G.; Valdes, G.; van Bakel, N.; van Beuzekom, M.; van den Brand, J. F. J.; Van Den Broeck, C.; Vander-Hyde, D. C.; van der Schaaf, L.; van Heijningen, J. V.; van Veggel, A. A.; Vardaro, M.; Varma, V.; Vass, S.; M. Vasuth,; Vecchio, A.; Vedovato, G.; Veitch, J.; Veitch, P. J.; Venkateswara, K.; Venugopalan, G.; Verkindt, D.; Vetrano, F.; Vicere, A.; Viets, A. D.; Vinciguerra, S.; Vine, D. J.; Vinet, J. -Y.; Vitale, S.; Vo, T.; Vocca, H.; Vorvick, C.; Voss, D. V.; Vousden, W. D.; Vyatchanin, S. P.; Wade, A. R.; Wade, L. E.; Wade, M.; Walker, M.; Wallace, L.; Walsh, S.; Wang, G.; Wang, H.; Wang, M.; Wang, Y.; Ward, R. L.; Warner, J.; Was, M.; Watchi, J.; Weaver, B.; Wei, L. -W.; Weinert, M.; Weinstein, A. J.; Weiss, R.; Wen, L.; Wessels, P.; Westphal, T.; Wette, K.; Whelan, J. T.; Whiting, B. F.; Whittle, C.; Williams, D.; Williams, R. D.; Williamson, A. R.; Willis, J. L.; Willke, B.; Wimmer, M. H.; Winkler, W.; Wipf, C. C.; Wittel, H.; Woan, G.; Woehler, J.; Worden, J.; Wright, J. L.; Wu, D. S.; Wu, G.; Yam, W.; Yamamoto, H.; Yancey, C. C.; Yap, M. J.; Yu, Hang; Yu, Haocun; Yvert, M.; Zadrozny, A.; Zangrando, L.; Zanolin, M.; Zendri, J. -P.; Zevin, M.; Zhang, L.; Zhang, M.; Zhang, T.; Zhang, Y.; Zhao, C.; Zhou, M.; Zhou, Z.; Zhu, S. J.; Zhu, X. J.; Zucker, M. E.; Zweizig, J.
2017-01-01
The Advanced LIGO observatories detected gravitational waves from two binary black hole mergers during their first observation run (O1). We present a high-energy neutrino follow-up search for the second gravitational wave event, GW151226, as well as for gravitational wave candidate LVT151012. We
Bouhou, B.
2012-01-01
The aim of this work is the joint detection of gravitational waves and high energy neutrinos in a multi-messengers context. The neutrino and gravitational waves astronomies are still in the phase of development, but they are expected to play a fundamental role in the future. In fact, these messengers can travel big distances because of their weak interaction with matter (contrary to photons that at high energy are rapidly absorbed) without being affected by magnetic fields (contrary to charged cosmic rays). They can also escape dense media and provide information on the processes taking place in the heart of astrophysics sources. Particularly, GW+HEN multi-messenger astronomy may open a new observational window on the Universe. ANTARES collaboration has built a telescope of area 0.1 km 2 in the Mediterranean Sea for the detection of high energy neutrinos. This is the most sensitive telescope for the observed part of the sky. LIGO and VIRGO interferometers are ground-based detector for direct observation of gravitational waves, installed in Europe and the USA respectively. Instruments ANTARES, VIRGO and LIGO offer unrivaled sensitivity in the area of joint observation. The first chapter of this thesis introduces the theoretical motivations for GW+HEN search by developing different emission scenarios. The second and third chapters we give an overview of the experiments and review the data analysis tools. The fourth and fifth chapters of this work present the results of the analysis of the combined data from ANTARES, VIRGO and LIGO taken separately in 2007 and 2009-2010. (author)
Predicting accurate absolute binding energies in aqueous solution
Jensen, Jan Halborg
2015-01-01
Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic. In this paper I summarize some of the many factors that could easily contribute 1-3 kcal......-represented by continuum models. While I focus on binding free energies in aqueous solution the approach also applies (with minor adjustments) to any free energy difference such as conformational or reaction free energy differences or activation free energies in any solvent....
Energy-momentum tensor for a Casimir apparatus in a weak gravitational field
Bimonte, Giuseppe; Calloni, Enrico; Esposito, Giampiero; Rosa, Luigi
2006-01-01
The influence of the gravity acceleration on the regularized energy-momentum tensor of the quantized electromagnetic field between two plane-parallel conducting plates is derived. We use Fermi coordinates and work to first order in the constant acceleration parameter. A perturbative expansion, to this order, of the Green functions involved and of the energy-momentum tensor is derived by means of the covariant geodesic point-splitting procedure. In correspondence to the Green functions satisfying mixed and gauge-invariant boundary conditions, and Ward identities, the energy-momentum tensor is covariantly conserved and satisfies the expected relation between gauge-breaking and ghost parts, while a new simple formula for the trace anomaly is obtained to first order in the constant acceleration. A more systematic derivation is therefore obtained of the theoretical prediction according to which the Casimir device in a weak gravitational field will experience a tiny push in the upwards direction
Underdevelopment’s gravitation
Marin Dinu
2013-09-01
Full Text Available The energy necessary to escape the gravitational pull of underdevelopment and to enter an evolutional trajectory dependent on the gravitational pull of development is unintelligible in economic terms.
Chrusciel, P.T.
1985-01-01
It is shown, that the interpretation of the Einstein energy-momentum ''pseudo-tensor'',''covariantized'' with the help of a background metric, as the energy-momentum tensor of the gravitational field with respect to a background field, is consistent with a geometric hamiltonian analysis. It is also shown, that the von Freud superpotential and the Komar superpotential describe the dynamics of the gravitational field in different function spaces, subject to different boundary conditions. One can pass from one superpotential to the other by performing a Legendre transformation on the boundary. It is explained why the ADM and the von Freud energy expressions are the same, for asymptotically flat space-times
Binding energy and single-particle energies in the 16O Region
Fiase, J.O.; Sharma, L.K.
2004-01-01
In this paper we present the binding energy of 16 O together with single-particle energies in the oxygen region by folding together a Hamiltonian in the rest-frame of the nucleus with two-body correlation functions based on the Nijmegen potential. We have found that the binding energies are very sensitive to the core radius rc and that the effects of tensor correlations are non-negligible.Our calculated binding energy, E B = - 127.8 MeV with r c = 0.241 fm compares well with the experimental binding energy, E B = - 127.6 MeV
Adrián-Martínez, S.; et al., [Unknown; Decowski, M.P.; Kooijman, P.; Lim, G.; Palioselitis, D.; Presani, E.; de Wolf, E.
2013-01-01
We present the results of the first search for gravitational wave bursts associated with high energy neutrinos. Together, these messengers could reveal new, hidden sources that are not observed by conventional photon astronomy, particularly at high energy. Our search uses neutrinos detected by the
Adrian-Martinez, S.; Al Samarai, I.; Albert, A.; Andre, M.; Anghinolfi, M.; Anton, G.; Anvar, S.; Ardid, M.; Astraatmadja, T.; Aubert, J-J.; Baret, B.; Basa, S.; Bertin, V.; Biagi, S.; Bigongiari, C.; Bogazzi, C.; Bou-Cabo, M.; Bouhou, B.; Bouwhuis, M.C.; Brunner, J.; Busto, J.; Capone, A.; Arloganu, C. C.; Carr, J.; Cecchini, S.; Charif, Z.; Charvis, Ph.; Chiarusi, T.; Circella, M.; Coniglione, R.; Core, L.; Costantini, H.; Coyle, P.; Creusot, A.; Curtil, C.; De Bonis, G.; Decowski, M. P.; Dekeyser, I.; Deschamps, A.; Distefano, C.; Donzaud, C.; Dornic, D.; Dorosti, Q.; Drouhin, D.; Eberl, T.; Emanuele, U.; Enzenhoefer, A.; Ernenwein, J-P.; Kavatsyuk, O.; Loehner, H.
We present the results of the first search for gravitational wave bursts associated with high energy neutrinos. Together, these messengers could reveal new, hidden sources that are not observed by conventional photon astronomy, particularly at high energy. Our search uses neutrinos detected by the
King, O. L.; Avvento, Gennaro J.
This paper discusses the feasibility and application of using gravitational energy attained in a planetary swing-by to control the trajectory of an interplanetary transfer vehicle (IPTV) - establishing nonstop round trip orbits between earth and Mars. Energy supplied by the swing-by process and supplemented by minor correction burns will allow efficient nonstop round trip travel between earth and Mars. The IPTV will have all the necessary support equipment to maintain the cargo (manned/unmanned) during transit. At the planetary 'landfall' points, the IPTV will not decelerate but will perform a swing-by maneuver returning to the planet of origin. Cargo elements will either depart or dock with the IPTV at the planetary approach asymptote. This will be the only component of the system to undergo propulsive maneuvers.
Adrian-Martinez, S.; Samarai, Al; Albert, A.; Andre, M.; Anghinolfi, M.; Anton, G.; Anvar, S.; Ardid, M; Astraatmadja, T.; Aubert, J.-J.;
2013-01-01
We present the results of the first search for gravitational wave bursts associated with high energy neutrinos. Together, these messengers could reveal new, hidden sources that are not observed by conventional photon astronomy, particularly at high energy. Our search uses neutrinos detected by the underwater neutrino telescope ANTARES in its 5 line configuration during the period January - September 2007, which coincided with the fifth and first science runs of LIGO and Virgo, respectively. The LIGO-Virgo data were analysed for candidate gravitational-wave signals coincident in time and direction with the neutrino events. No significant coincident events were observed. We place limits on the density of joint high energy neutrino - gravitational wave emission events in the local universe, and compare them with densities of merger and core-collapse events.
Binding energy effects in cascade evolution and sputtering
Robinson, M.T.
1995-06-01
The MARLOWE model was extended to include a binding energy dependent on the local crystalline order, so that atoms are bound less strongly to their lattice sites near surfaces or associated damage. Sputtering and cascade evolution were studied on the examples of self-ion irradiations of Cu and Au monocrystals. In cascades, the mean binding energy is reduced ∼8% in Cu with little dependence on the initial recoil energy; in Au, it is reduced ∼9% at 1 keV and ∼15% at 100 keV. In sputtering, the mean binding energy is reduced ∼8% in Cu and ∼15% in Au with little energy dependence; the yields are increased about half as much. Most sites from which sputtered atoms originate are isolated in both metals. Small clusters of such sites occur in Cu, but there are some large clusters in Au, especially in [111] targets. There are always more large clusters with damage-dependent binding than with a constant binding energy, but only a few clusters are compact enough to be regarded as pits
Funnel metadynamics as accurate binding free-energy method
Limongelli, Vittorio; Bonomi, Massimiliano; Parrinello, Michele
2013-01-01
A detailed description of the events ruling ligand/protein interaction and an accurate estimation of the drug affinity to its target is of great help in speeding drug discovery strategies. We have developed a metadynamics-based approach, named funnel metadynamics, that allows the ligand to enhance the sampling of the target binding sites and its solvated states. This method leads to an efficient characterization of the binding free-energy surface and an accurate calculation of the absolute protein–ligand binding free energy. We illustrate our protocol in two systems, benzamidine/trypsin and SC-558/cyclooxygenase 2. In both cases, the X-ray conformation has been found as the lowest free-energy pose, and the computed protein–ligand binding free energy in good agreement with experiments. Furthermore, funnel metadynamics unveils important information about the binding process, such as the presence of alternative binding modes and the role of waters. The results achieved at an affordable computational cost make funnel metadynamics a valuable method for drug discovery and for dealing with a variety of problems in chemistry, physics, and material science. PMID:23553839
Exciton binding energy in a pyramidal quantum dot
A ANITHA
2018-03-27
Mar 27, 2018 ... screening function on exciton binding energy in a pyramid-shaped quantum dot of ... tures may generate unique properties and they show .... where Ee is the ground-state energy of the electron in ... Figure 1. The geometry of the pyramidal quantum dot. base and H is the height of the pyramid which is taken.
Boero, Ezequiel F.; Moreschi, Osvaldo M.
2018-04-01
We present new results on gravitational lensing over cosmological Robertson-Walker backgrounds which extend and generalize previous works. Our expressions show the presence of new terms and factors which have been neglected in the literature on the subject. The new equations derived here for the optical scalars allow to deal with more general matter content including sources with non-Newtonian components of the energy-momentum tensor and arbitrary motion. Our treatment is within the framework of weak gravitational lenses in which first-order effects of the curvature are considered. We have been able to make all calculations without referring to the concept of deviation angle. This in turn, makes the presentation shorter but also allows for the consideration of global effects on the Robertson-Walker background that have been neglected in the literature. We also discuss two intensity magnifications that we define in this article; one coming from a natural geometrical construction in terms of the affine distance, that we here call \\tilde{μ }, and the other adapted to cosmological discussions in terms of the redshift, that we call μ΄. We show that the natural intensity magnification \\tilde{μ } coincides with the standard angular magnification (μ).
An astrophysical engine that stores gravitational work as nuclear Coulomb energy
Clayton, Donald
2014-03-01
I describe supernovae gravity machines that store large internal nuclear Coulomb energy, 0.80Z2A- 1 / 3MeV per nucleus. Excess of it is returned later by electron capture and positron emission. Decay energy manifests as (1) observable gamma-ray lines (2) light curves of supernovae (3) chemical energy of free carbon dissociated from CO molecules (4) huge abundances of radiogenic daughters. I illustrate by rapid silicon burning, a natural epoch in SN II. Gravitational work produces the high temperatures that photoeject nucleons and alpha particles from heavy nuclei. These are retained by other nuclei to balance photoejection rates (quasiequilibrium). The abundance distribution adjusts slowly as remaining abundance of Z = N 28Si decomposes, so p, n, α recaptures hug the Z = N line. This occurs in milliseconds, too rapidly for weak decay to alter bulk Z/N ratio. The figure displays those quasiequilibrium abundances color-coded to their decays. Z = N = 2k nuclei having k 10 are radioactive owing to excess Coulomb energy. Weak decays radiate that excess energy weeks later to fuel the four macroscopic energetic phenomena cited. How startling to think of the Coulomb nuclear force as storing cosmic energy and its weak decay releasing macroscopic activation to SNII.
Chrusciel, P.T.
1983-09-01
It is shown that the interpretation of the Einstein energy-momentum ''pseudo-tensor'', ''covariantized'' with the help of a background metric, as the energy-momentum tensor of the gravitational field with respect to a background field is consistent with a geometric Hamiltonian analysis. It is also shown that the von Freud superpotential and the Komar superpotential describe the dynamics of the gravitational field in different function spaces, subject to different boundary conditions. One can pass from one superpotential to the other by performing a Legendre transformation on the boundary. (author)
Asanov, G.S.
1979-01-01
It is shown the description of gravitational field in the riemannian space-time by means of the absolute parallelism structure makes it possible to formulate an integrable covariant law of energy-momentum conservation for gravitational field, by imposing on the energy-momentum tensor the condition of vanishing of the covariant divergence (in the sense of the absolute parallelism). As a result of taking into account covariant constraints for the tetrads of the absolute parallelism, the Lagrangian density turns out to be not geometrised anymore and leads to the unambiguous conservation law of the type mentioned in the N-body problem. Covariant field equations imply the existence of the special euclidean coordinates outside of static neighbourhoods of gravitationing bodies. In these coordinates determined by the tetrads of the absolute parallelism, the linear approximation is not connected with any noncovariant assumptions
García-Bellido, Juan
2018-01-01
We describe in detail gravitational wave bursts from Primordial Black Hole (PBH) hyperbolic encounters. The bursts are one-time events, with the bulk of the released energy happening during the closest approach, which can be emitted in frequencies that could be within the range of both LIGO (10-1000Hz) and LISA ($10^{-6}-1$ Hz). Furthermore, we correct the results for the power spectrum of hyperbolic encounters found in the literature and present new exact and approximate expressions for the peak frequency of the emission. Note that these GW bursts from hyperbolic encounters between PBH are complementary to the GW emission from the bounded orbits of BHB mergers detected by LIGO, and help breaking degeneracies in the determination of the PBH mass, spin and spatial distributions.
Bartos, Imre; Finley, Chad; Corsi, Alessandra; Márka, Szabolcs
2011-12-16
Many astronomical sources of intense bursts of photons are also predicted to be strong emitters of gravitational waves (GWs) and high-energy neutrinos (HENs). Moreover some suspected classes, e.g., choked gamma-ray bursts, may only be identifiable via nonphoton messengers. Here we explore the reach of current and planned experiments to address this question. We derive constraints on the rate of GW and HEN bursts based on independent observations by the initial LIGO and Virgo GW detectors and the partially completed IceCube (40-string) HEN detector. We then estimate the reach of joint GW+HEN searches using advanced GW detectors and the completed km(3) IceCube detector to probe the joint parameter space. We show that searches undertaken by advanced detectors will be capable of detecting, constraining, or excluding, several existing models with 1 yr of observation. © 2011 American Physical Society
Colloquium: Multimessenger astronomy with gravitational waves and high-energy neutrinos
Ando, Shin'ichiro; Baret, Bruny; Bartos, Imre; Bouhou, Boutayeb; Chassande-Mottin, Eric; Corsi, Alessandra; Di Palma, Irene; Dietz, Alexander; Donzaud, Corinne; Eichler, David; Finley, Chad; Guetta, Dafne; Halzen, Francis; Jones, Gareth; Kandhasamy, Shivaraj; Kotake, Kei; Kouchner, Antoine; Mandic, Vuk; Márka, Szabolcs; Márka, Zsuzsa; Moscoso, Luciano; Papa, Maria Alessandra; Piran, Tsvi; Pradier, Thierry; Romero, Gustavo E.; Sutton, Patrick; Thrane, Eric; Van Elewyck, Véronique; Waxman, Eli
2013-10-01
Many of the astrophysical sources and violent phenomena observed in our Universe are potential emitters of gravitational waves and high-energy cosmic radiation, including photons, hadrons, and presumably also neutrinos. Both gravitational waves (GW) and high-energy neutrinos (HEN) are cosmic messengers that may escape much denser media than photons. They travel unaffected over cosmological distances, carrying information from the inner regions of the astrophysical engines from which they are emitted (and from which photons and charged cosmic rays cannot reach us). For the same reasons, such messengers could also reveal new, hidden sources that have not been observed by conventional photon-based astronomy. Coincident observation of GWs and HENs may thus play a critical role in multimessenger astronomy. This is particularly true at the present time owing to the advent of a new generation of dedicated detectors: the neutrino telescopes IceCube at the South Pole and ANTARES in the Mediterranean Sea, as well as the GW interferometers Virgo in Italy and LIGO in the United States. Starting from 2007, several periods of concomitant data taking involving these detectors have been conducted. More joint data sets are expected with the next generation of advanced detectors that are to be operational by 2015, with other detectors, such as KAGRA in Japan, joining in the future. Combining information from these independent detectors can provide original ways of constraining the physical processes driving the sources and also help confirm the astrophysical origin of a GW or HEN signal in case of coincident observation. Given the complexity of the instruments, a successful joint analysis of this combined GW and HEN observational data set will be possible only if the expertise and knowledge of the data is shared between the two communities. This Colloquium aims at providing an overview of both theoretical and experimental state of the art and perspectives for GW and HEN
Analysis of experimental positron-molecule binding energies
Danielson, J R; Surko, C M; Young, J A
2010-01-01
Experiments show that positron annihilation on molecules frequently occurs via capture into vibrational Feshbach resonances. In these cases, the downshifts in the annihilation spectra from the vibrational mode spectra provide measures of the positron-molecule binding energies. An analysis of these binding energy data is presented in terms of the molecular dipole polarizability, the permanent dipole moment, and the number of π bonds in aromatic molecules. The results of this analysis are in reasonably good agreement with other information about positron-molecule bound states. Predictions for other targets and promising candidate molecules for further investigation are discussed.
High-energy Neutrino follow-up search of Gravitational Wave Event GW150914 with ANTARES and IceCube
Adrian-Martinez, S.; van Haren, H.; ANTARES Collaboration; IceCube Collaboration; Ligo Scientific Collaboration; Virgo Collaboration
2016-01-01
We present the high-energy-neutrino follow-up observations of the ?rst gravitational wave tran-sient GW150914 observed by the Advanced LIGO detectors on Sept. 14th, 2015. We search forcoincident neutrino candidates within the data recorded by the IceCube and Antares neutrino de-tectors. A possible
High-energy neutrino follow-up search of gravitational wave event GW150914 with ANTARES and IceCube
Adrian-Martinez, S.; Albert, M.A.; Andre, M.; Anghinolfi, M.; Anton, G.; Ardid, M.; Aubert, J-J.; Avgitas, T.; Baret, B.; Barrios-Marti, J.; Basa, S.; Bertin, V.; Biagi, S.; Bormuth, R.; Bouwhuis, M. C.; Bruijn, J.R.; Brunner, J; Busto, J.A.A.; Capone, A.; Caramete, L.; Carr, J.; Celli, S.; Chiarusi, T.; Circella, M.; Coleiro, A.; Coniglione, R.; Costantini, H.; Coyle, P.K.; Creusot, A.; Deschamps, A.; De Bonis, G.; Distefano, C.; Donzaud, C.; Dornic, D.; Drouhin, D.; Eberl, T.; El Bojaddaini, I.; Elsaesser, D.; Enzenhoefer, A.; Fehn, K.; Felis, I.; Fusco, L. A.; Galata, S.; Gay, P.; Geisselsoeder, S.; Geyer, K.; Giordano, V.; Gleixner, A.; Glotin, H.; Gracia-Ruiz, R.; Graf, K.; Hallmann, S.; van Haren, H.; Heijboer, A. J.; Hello, Y.; Hernandez-Rey, J. J.; Hoessl, J.; Hofestaedt, J.; Hugon, C.; Illuminati, G.; James, C. W.; de Jong, M.; Jongen, E.M.M.; Kadler, M.; Kalekin, O.; Katz, U.; Kiessling, D.; Kouchner, A.; Kreter, M.; Kreykenbohm, I.; Kulikovskiy, V.; Lachaud, C.; Lahmann, R.; Lefevre, D.; Leonora, E.; Loucatos, S.; Marcelin, M.; Margiotta, A.; Marinelli, AW; Martinez-Mora, J. A.; Mathieu, A.; Melis, K.; Michael, T.; Migliozzi, P.; Moussa, A.; Mueller, C. L.; Nezri, E.; Pavalas, G. E.; Pellegrino, A.C.; Perrina, C.; Piattelli, P.; Popa, V.; Pradier, T.; Racca, C.; Riccobene, G.; Roensch, K.; Saldana, M.; Samtleben, D. F. E.; Sanchez-Losa, A.; Sanguineti, M.; Sapienza, P.; Schnabel, J.A.; Schuessler, F.; Seitz, T.; Sieger, C.; Spurio, M.; Stolarczyk, Th; Taiuti, M.; Trovato, A.; Tselengidou, M.; Turpin, D.; Toennis, C.; Vallage, B.; Vallee, C.; Van Elewyck, V.; Vivolo, D.; Wagner, S.; Wilms-Schopman, F.J.; Zornoza, J. D.; Zuniga, J.; Aartsen, M. G.; Abraham, K.; Ackermann, M; Adams, J.; Aguilar, J. A.; Ahlers, M.; Ahrens, M.; Altmann, D.; Anderson, T.; Ansseau, I.; Anton, G.; Archinger, M.; Arguelles, C.; Arlen, T. C.; Auffenberg, J.; Bai, X.; Barwick, S. W.; Baum, V.; Bay, R.; Beatty, J. J.; Tjus, J. Becker; Becker, K-H.; Beiser, E.; BenZvi, S.; Berghaus, P.; Berley, D.; Bernardini, E.; Bernhard, A.; Besson, D. Z.; Binder, G.; Bindig, D.; Bissok, M.; Blaufuss, E.; Blumenthal, J.; Boersma, D.J.; Bohm, C.K.; Boerner, M.; Bos, M.F.; Bose, D.; Boeser, S.; Botner, O.; Braun, J.; Brayeur, L.; Bretz, H-P.; Buzinsky, N.; Casey, B.J.; Casier, M.; Cheung, E.; Chirkin, D.; Christov, A.; Clark, K.; Classen, L.; Coenders, S.; Collin, G. H.; Conrad, J. M.; Cowen, D. F.; Silva, A. H. Cruz; Daughhetee, J.; Davis, J.C.; Day, B.M.; de Andre, J. P. A. M.; le Clercq, C.M.C.; Rosendo, E. del Pino; Dembinski, H.; De Ridder, S.; Desiati, P.; de Vries, K. D.; de Wasseige, G.; de With, L.M.; DeYoung, T.; Diaz-Velez, J. C.; De Lorenzo, V.; Dujmovic, H.; Dumm, J. P.; Dunkman, M.; Eberhardt, B.; Ehrhardt, T.; Eichmann, B.; Euler, S.; Evenson, P. A.; Fahey, S.; Fazely, A. R.; Feintzeig, J.; Felde, J.; Filimonov, K.; Finley, C.; Flis, S.; Foesig, C-C.; Fuchs, T.; Gaisser, T. K.; Gaior, R.; Gallagher, J.; Gerhardt, L.M.S.; Ghorbani, K.; de Gier, L.; Gladstone, L.; Glagla, M.; Gluesenkamp, T.; Goldschmidt, A.; Golup, G.; Gonzalez-Macias, J.; Gora, D.; Grant, D.; Griffith, Z.; Ha, C.; Haack, C.; Ismail, A. Haj; Hallgren, A.; Halzen, F.; Hansen, B.E.; Hansmann, B.; Hansmann, T.; Hanson, K.; Hebecker, D.; Heereman, D.; Helbing, K.; Hellauer, R.; Hickford, S.; Hignight, J.; Hill, G. C.; Hoffman, K. D.; Hoffmann, R.; Holzapfel, K.; Homeier, A.; Hoshina, K.; Huang, F.; Huber, M.; Huelsnitz, W.; Hulth, P. O.; Hultqvist, K.; Schulte in den Baumen, T.; Ishihara, A.; Jacobi, C.E.; Japaridze, G. S.; Jeong, M.H.; Jero, K.; Jones, B. J. P.; Jurkovic, M.; Kappes, A.; Karg, T.; Karle, A.; Katz, U.; Kauer, M.; Keivani, A.; Kelley, J. 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D.; Giazotto, A.; Gill, K.P.; Glaefke, A.; Goetz, E.; Goetz, R.; Gondan, L.; Gonzalez, Idelmis G.; Gonzalez Castro, J. M.; Gopakumar, A.; Gordon, N. A.; Gorodetsky, M. L.; Gossan, S. E.; Lee-Gosselin, M.; Gouaty, R.; Graef, C.; Graff, P. B.; Granata, M.; Grant, A.; Gras, S.; Gray, C.M.; Greco, G.; Green, A. C.; Groot, P.; Grote, H.; Grunewald, S.; Guidi, G. M.; Guo, X.; Gupta, A.; Gupta, M. K.; Gushwa, K. E.; Gustafson, E. K.; Gustafson, R.; Hacker, J. J.; Buffoni-Hall, R.; Hall, E. D.; Hammond, G.L.; Haney, M.; Hanke, M. M.; Hanks, J.; Hanna, C.; Hannam, M. D.; Hanson, P.J.; Hardwick, T.; Harms, J.; Harry, G. M.; Harry, I. W.; Hart, M. J.; Hartman, M. T.; Haster, C. -J.; Haughian, K.; Heidmann, A.; Heintze, M. C.; Heitmann, H.; Hello, P.; Hemming, G.; Hendry, M.; Heng, I. S.; Hennig, J.; Heptonstall, A. W.; Heurs, M.; Hild, S.; Hoak, D.; Hodge, K. A.; Hofman, D.; Hollitt, S. E.; Holt, K.; Holz, D. E.; Hopkins, P.; Hosken, D. J.; Hough, J.; Houston, E. A.; Howell, E. J.; Hu, Y. 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Z.; Kowalska, I.; Kozak, D. B.; Kringel, V.; Krishnan, B.; Krolak, A.; Krueger, C.; Kuehn, G.; Kumar, P.; Kuo, L.; Kutynia, A.; Lackey, B. D.; Landry, M.; Lange, J.; Lantz, B.; Lasky, P. D.; Lazzarini, A.; Lazzaro, C.; Leaci, P.; Leavey, S.; Lebigot, E. O.; Lee, C.H.; Lee, K.H.; Lee, M.H.; Lee, K.; Lenon, A.; Leonardi, M.; Leong, J. R.; Leroy, N.; Letendre, N.; Levin, Y.; Levine, B. M.; Li, T. G. F.; Libson, A.; Littenberg, T. B.; Lockerbie, N. A.; Logue, J.; Lombardi, A. L.; Lord, J. E.; Lorenzini, M.; Loriette, V.; Lormand, M.; Losurdo, G.; Lough, J. D.; Lueck, H.; Lundgren, A. P.; Luo, J.; Lynch, R.; Ma, Y.; MacDonald, T.T.; Machenschalk, B.; MacInnis, M.; Macleod, D. M.; Magana-Sandoval, F.; Magee, R. M.; Mageswaran, M.; Majorana, E.; Maksimovic, I.; Malvezzi, V.; Man, N.; Mandel, I.; Mandic, V.; Mangano, V.; Mansell, G. L.; Manske, M.; Mantovani, M.; Marchesoni, F.; Marion, F.; Marka, S.; Marka, Z.; Markosyan, A. S.; Maros, E.; Martelli, F.; Martellini, L.; Martin, I. W.; Martin, R.M.; Martynov, D. V.; Marx, J. N.; Mason, K.; Masserot, A.; Massinger, T. J.; Masso-Reid, M.; Matichard, F.; Matone, L.; Mavalvala, N.; Mazumder, N.; Mazzolo, G.; McCarthy, R.; McClelland, D. E.; McCormick, S.; McGuire, S. C.; McIntyre, G.; McIver, J.; McManus, D. J.; McWilliams, S. T.; Meacher, D.; Meadors, G. D.; Meidam, J.; Melatos, A.; Mendell, G.; Mendoza-Gandara, D.; Mercer, R. A.; Merilh, E. L.; Merzougui, M.; Meshkov, S.; Messenger, C.; Messick, C.; Meyers, P. M.; Mezzani, F.; Miao, H.; Michel, C.; Middleton, H.; Mikhailov, E. E.; Milano, L.; Miller, J.; Millhouse, M.; Minenkov, Y.; Ming, J.; Mirshekari, S.; Mishra, C.; Mitra, S.; Mitrofanov, V. P.; Mitselmakher, G.; Mittleman, R.; Moggi, A.; Mohan, M.; Mohapatra, S. R. P.; Montani, M.; Moore, B.C.; Moore, J.C.; Moraru, D.; Gutierrez Moreno, M.; Morriss, S. R.; Mossavi, K.; Mours, B.; Mow-Lowry, C. M.; Mueller, C. L.; Mueller, G.; Muir, A. 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L.; Pedraza, M.; Pedurand, R.; Pekowsky, L.; Pele, A.; Penn, S.; Perreca, A.; Phelps, M.; Piccinni, O. J.; Pichot, M.; Piergiovanni, F.; Pierro, V.; Pillant, G.; Pinard, L.; Pinto, I. M.; Pitkin, M.; Poggiani, R.; Popolizio, P.; Post, A.; Powell, J.; Prasad, J.; Predoi, V.; Premachandra, S. S.; Prestegard, T.; Price, L. R.; Prijatelj, M.; Principe, M.; Privitera, S.; Prix, R.; Prodi, G. A.; Prokhorov, L. G.; Puncken, O.; Punturo, M.; Puppo, P.; Puerrer, M.; Qi, H.; Qin, J.; Quetschke, V.; Quintero, E. A.; Quitzow-James, R.; Raab, F. J.; Rabeling, D. S.; Radkins, H.; Raffai, P.; Raja, S.; Rakhmanov, M.; Rapagnani, P.; Raymond, V.; Razzano, M.; Re, V.; Read, J.; Reed, C. M.; Regimbau, T.; Rei, L.; Reid, S.; Reitze, D. H.; Rew, H.; Reyes, S. D.; Ricci, F.; Riles, K.; Robertson, N. A.; Robie, R.; Robinet, F.; Rocchi, A.; Rolland, L.; Rollins, J. G.; Roma, V. J.; Romano, J. D.; Romano, R.; Romanov, G.; Romie, J. H.; Rosinska, D.; Rowan, S.; Ruediger, A.; Ruggi, P.; Ryan, K.A.; Sachdev, P.S.; Sadecki, T.; Sadeghian, L.; Salconi, L.; Saleem, M.; Salemi, F.; Samajdar, A.; Sammut, L.; Sanchez, E. J.; Sandberg, V.; Sandeen, B.; Sanders, J. R.; Sassolas, B.; Sathyaprakash, B. S.; Saulson, P. R.; Sauter, O.; Savage, R. L.; Sawadsky, A.; Schale, P.; Schilling, R.; Schmidt, J; Schmidt, P.; Schnabel, R.B.; Schofield, R. M. S.; Schoenbeck, A.; Schreiber, K.E.C.; Schuette, D.; Schutz, B. F.; Scott, J.; Scott, M.S.; Sellers, D.; Sengupta, A. S.; Sentenac, D.; Sequino, V.; Sergeev, A.; Serna, G.; Setyawati, Y.; Sevigny, A.; Shaddock, D. A.; Shah, S.; Shahriar, M. S.; Shaltev, M.; Shao, Z.M.; Shapiro, B.; Shawhan, P.; Sheperd, A.; Shoemaker, D. H.; Shoemaker, D. M.; Siellez, K.; Siemens, X.; Sigg, D.; Silva, António Dias da; Simakov, D.; Singer, A; Singer, L. P.; Singh, A.; Singh, R.; Singhal, A.; Sintes, A. M.; Slagmolen, B. J. J.; Smith, R. J. E.; Smith, N.D.; Smith, R. J. E.; Son, E. 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J.; Van Den Broeck, C.F.F.; Vander-Hyde, D. C.; van der Schaaf, L.; van Heijningen, J. V.; van Veggel, A. A.; Vardaro, M.; Vass, S.; Vasuth, M.; Vaulin, R.; Vecchio, A.; Vedovato, G.; Veitch, J.; Veitch, P.J.; Venkateswara, K.; Verkindt, D.; Vetrano, F.; Vicere, A.; Vinciguerra, S.; Vine, D. J.; Vinet, J. -Y.; Vitale, S.; Vo, T.; Vocca, H.; Vorvick, C.; Voss, D. V.; Vousden, W. D.; Vyatchanin, S. P.; Wade, A. R.; Wade, L. E.; Wade, MT; Walker, M.; Wallace, L.; Walsh, S.; Wang, G.; Wang, H.; Wang, M.; Wang, X.; Wang, Y.; Ward, R. L.; Warner, J.; Was, M.; Weaver, B.; Wei, L. -W.; Weinert, M.; Weinstein, A. J.; Weiss, R.; Welborn, T.; Wen, L.M.; Wessels, P.; Westphal, T.; Wette, K.; Whelan, J. T.; Whitcomb, S. E.; White, D. J.; Whiting, B. F.; Williams, D.R.; Williamson, A. R.; Willis, J. L.; Willke, B.; Wimmer, M. H.; Winkler, W.; Wipf, C. C.; Wittel, H.; Woan, G.; Worden, J.; Wright, J.L.; Wu, G.; Yablon, J.; Yam, W.; Yamamoto, H.; Yancey, C. C.; Yap, M. J.; Yu, H.; Yvert, M.; Zadrozny, A.; Zangrando, L.; Zanolin, M.; Zendri, J. -P.; Zevin, M.; Zhang, F.; Zhang, L.; Zhang, M.; Zhang, Y.; Zhao, C.; Zhou, M.; Zhou, Z.; Zhu, X. J.; Zucker, M. E.; Zuraw, S. E.; Zweizig, J.
2016-01-01
We present the high-energy-neutrino follow-up observations of the first gravitational wave transient GW150914 observed by the Advanced LIGO detectors on September 14, 2015. We search for coincident neutrino candidates within the data recorded by the IceCube and Antares neutrino detectors. A possible
Rahman, M. M.; Tan, J. H.; Fadzlita, M. T.; Khairul Muzammil, A. R. Wan
2017-07-01
Gravitational water vortex power plant is a green technology that generates electricity from alternative or renewable energy source. In the vortex power plant, water is introduced into a circular basin tangentially that creates a free vortex and energy is extracted from the free vortex by using a turbine. The main advantages of this type of power plant is the generation of electricity from ultra-low hydraulic pressure and it is also environmental friendly. Since the hydraulic head requirement is as low as 1m, this type of power plant can be installed at a river or a stream to generate electricity for few houses. It is a new and not well-developed technology to harvest electricity from low pressure water energy sources. There are limited literatures available on the design, fabrication and physical geometry of the vortex turbine and generator. Past researches focus on the optimization of turbine design, inlets, outlets and basin geometry. However, there are still insufficient literatures available for the technology to proceed beyond prototyping stage. The maximum efficiency obtained by the researchers are approximately 30% while the commercial companies claimed about 50% of efficiency with 500W to 20kW of power generated. Hence, the aim of this paper is to determine the gap in the vortex power plant technology development through past works and a set of research recommendations will be developed as efforts to accelerate the development of GWVPP.
Nuclear Cartography: Patterns in Binding Energies and Subatomic Structure
Simpson, E. C.; Shelley, M.
2017-01-01
Nuclear masses and binding energies are some of the first nuclear properties met in high school physics, and can be used to introduce radioactive decays, fusion, and fission. With relatively little extension, they can also illustrate fundamental concepts in nuclear physics, such as shell structure and pairing, and to discuss how the elements…
Polaron binding energy in polymers: poly[methyl(phenyl)silylene
Nožár, Juraj; Nešpůrek, Stanislav; Šebera, Jakub
2012-01-01
Roč. 18, č. 2 (2012), s. 623-629 ISSN 1610-2940 R&D Projects: GA AV ČR KAN400720701 Institutional research plan: CEZ:AV0Z40500505 Keywords : polaron * polaron binding energy * polysilane Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.984, year: 2012
Binding energy and formation heat of UO2
Almeida, M.R. de; Veado, J.T.; Siqueira, M.L. de
The Born-Haber cycle is utilized for the calculation of the heat of formation of UO 2 , on the assumption that the binding energy is predominantly ionic in character. The ionization potentials of U and the repulsion energy are two critical values that influence calculations. Calculations of the ionization potentials with non-relativistic Hartree-Fock-Gaspar-Kohn-Sham approximation are presented [pt
Possible dark energy imprints in the gravitational wave spectrum of mixed neutron-dark-energy stars
Yazadjiev, Stoytcho S. [Department of Theoretical Physics, Faculty of Physics, St. Kliment Ohridski University of Sofia, James Bourchier Blvd. 5, 1164 Sofia (Bulgaria); Doneva, Daniela D., E-mail: yazad@phys.uni-sofia.bg, E-mail: daniela.doneva@uni-tuebingen.de [Theoretical Astrophysics, IAAT, Eberhard-Karls University of Tübingen, Auf der Morgenstelle 10, 72076 Tübingen (Germany)
2012-03-01
In the present paper we study the oscillation spectrum of neutron stars containing both ordinary matter and dark energy in different proportions. Within the model we consider, the equilibrium configurations are numerically constructed and the results show that the properties of the mixed neuron-dark-energy star can differ significantly when the amount of dark energy in the stars is varied. The oscillations of the mixed neuron-dark-energy stars are studied in the Cowling approximation. As a result we find that the frequencies of the fundamental mode and the higher overtones are strongly affected by the dark energy content. This can be used in the future to detect the presence of dark energy in the neutron stars and to constrain the dark-energy models.
Alternate Energy Sources for Thermalplastic Binding Agent Consolidation
Frame, B.J.
1999-01-01
A study was conducted to investigate microwave and electron beam technologies as alternate energy sources to consolidate fiber coated with a thermoplastic binding agent into preforms for composite molding applications. Bench experiments showed that both microwave and electron beam energy can produce heat sufficient to melt and consolidate a thermoplastic binding agent applied to fiberglass mat, and several two- and three-dimensional fiberglass preforms were produced with each method. In both cases, it is postulated that the heating was accomplished by the effective interaction of the microwave or electron beam energy with the combination of the mat preform and the tooling used to shape the preform. Both methods contrast with conventional thermal energy applied via infrared heaters or from a heated tool in which the heat to melt the thermoplastic binding agent must diffuse over time from the outer surface of the preform toward its center under a thermal gradient. For these reasons, the microwave and electron beam energy techniques have the potential to rapidly consolidate thick fiber preforms more efficiently than the thermal process. With further development, both technologies have the potential to make preform production more cost effective by decreasing cycle time in the preform tool, reducing energy costs, and by enabling the use of less expensive tooling materials. Descriptions of the microwave and electron beam consolidation experiments and a summary of the results are presented in this report.
Bassi, Angelo; Großardt, André; Ulbricht, Hendrik
2017-01-01
We discuss effects of loss of coherence in low energy quantum systems caused by or related to gravitation, referred to as gravitational decoherence. These effects, resulting from random metric fluctuations, for instance, promise to be accessible by relatively inexpensive table-top experiments, way before the scales where true quantum gravity effects become important. Therefore, they can provide a first experimental view on gravity in the quantum regime. We will survey models of decoherence induced both by classical and quantum gravitational fluctuations; it will be manifest that a clear understanding of gravitational decoherence is still lacking. Next we will review models where quantum theory is modified, under the assumption that gravity causes the collapse of the wave functions, when systems are large enough. These models challenge the quantum-gravity interplay, and can be tested experimentally. In the last part we have a look at the state of the art of experimental research. We will review efforts aiming at more and more accurate measurements of gravity ( G and g ) and ideas for measuring conventional and unconventional gravity effects on nonrelativistic quantum systems. (topical review)
Binding Energy, Vapor Pressure and Melting Point of Semiconductor Nanoparticles
H. H. Farrell; C. D. Van Siclen
2007-01-01
Current models for the cohesive energy of nanoparticles generally predict a linear dependence on the inverse particle diameter for spherical clusters, or, equivalently, on the inverse of the cube root of the number of atoms in the cluster. Although this is generally true for metals, we find that for the group IV semiconductors, C, Si and Ge, this linear dependence does not hold. Instead, using first principles, density functional theory calculations to calculate the binding energy of these materials, we find a quadratic dependence on the inverse of the particle size. Similar results have also been obtained for the metallic group IV elements Sn and Pb. This is in direct contradiction to current assumptions. Further, as a consequence of this quadratic behavior, the vapor pressure of semiconductor nanoparticles rises more slowly with decreasing size than would be expected. In addition, the melting point of these nanoparticles will experience less suppression than experienced by metal nanoparticles with comparable bulk binding energies. This non-linearity also affects sintering or Ostwald ripening behavior of these nanoparticles as well as other physical properties that depend on the nanoparticle binding energy. The reason for this variation in size dependence involves the covalent nature of the bonding in semiconductors, and even in the 'poor' metals. Therefore, it is expected that this result will hold for compound semiconductors as well as the elemental semiconductors
Mazzitelli, Francisco D.; Trombetta, Leonardo G.
2018-03-01
In a recent paper [Q. Wang, Z. Zhu, and W. G. Unruh, Phys. Rev. D 95, 103504 (2017), 10.1103/PhysRevD.95.103504] it was argued that, due to the fluctuations around its mean value, vacuum energy gravitates differently from what was previously assumed. As a consequence, the Universe would accelerate with a small Hubble expansion rate, solving the cosmological constant and dark energy problems. We point out here that the results depend on the type of cutoff used to evaluate the vacuum energy. In particular, they are not valid when one uses a covariant cutoff such that the zero-point energy density is positive definite.
Gravitational lensing: a unique probe of dark matter and dark energy
Ellis, Richard S.
2010-01-01
I review the development of gravitational lensing as a powerful tool of the observational cosmologist. After the historic eclipse expedition organized by Arthur Eddington and Frank Dyson, the subject lay observationally dormant for 60 years. However, subsequent progress has been astonishingly rapid, especially in the past decade, so that gravitational lensing now holds the key to unravelling the two most profound mysteries of our Universe—the nature and distribution of dark matter, and the origin of the puzzling cosmic acceleration first identified in the late 1990s. In this non-specialist review, I focus on the unusual history and achievements of gravitational lensing and its future observational prospects. PMID:20123743
Evaluation of binding energies by using quantum mechanical methods
Postolache, Cristian; Matei, Lidia; Postolache, Carmen
2002-01-01
Evaluation of binding energies (BE) in molecular structure is needed for modelling chemical and radiochemical processes by quantum-chemical methods. An important field of application is evaluation of radiolysis and autoradiolysis stability of organic and inorganic compounds as well as macromolecular structures. The current methods of calculation do not allow direct determination of BE but only of total binding energies (TBE) and enthalpies. BEs were evaluated indirectly by determining the homolytic dissociation energies. The molecular structures were built and geometrically optimized by the molecular mechanics methods MM+ and AMBER. The energy minimizations were refined by semi-empirical methods. Depending on the chosen molecular structure, the CNDO, INDO, PM3 and AM1 methods were used. To reach a high confidence level the minimizations were done for gradients lower than 10 -3 RMS. The energy values obtained by the difference of the fragment TBLs, of the transition states and initial molecular structures, respectively, were associated to the hemolytic fragmentation energy and BE, respectively. In order to evaluate the method's accuracy and to establish the application fields of the evaluation methods, the obtained values of BEs were compared with the experimental data taken from literature. To this goal there were built, geometrically optimized by semi-empirical methods and evaluated the BEs for 74 organic and inorganic compounds (alkanes, alkene, alkynes, halogenated derivatives, alcohols, aldehydes, ketones, carboxylic acids, nitrogen and sulfur compounds, water, hydrogen peroxide, ammonia, hydrazine, etc. (authors)
Experimental electron binding energies for thulium in different matrices
Inoyatov, A. K.; Kovalík, Alojz; Filosofov, D. V.; Ryšavý, Miloš; Perevoshchikov, L. L.; Yushkevich, Yu. V.; Zbořil, M.
2015-01-01
Roč. 202, JUL (2015), s. 46-55 ISSN 0368-2048 R&D Projects: GA MŠk LG14004; GA ČR(CZ) GAP203/12/1896 Institutional support: RVO:61389005 Keywords : Tm-169 * (169)yb * atomic environment * electron binding energy * chemical shift * natural atomic level width Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.561, year: 2015
Rybak, M.; Krygier, B.; Krempec-Krygier, J.
1985-01-01
The Hubble-Sandage diagrams for the Dirac cosmology have been discussed in the case of the modified dependence of luminosity upon the gravitational parameter G and mass. It is shown that the observational data for galaxies and the brightest quasars can be explained by the Dirac cosmology with the reasonably chosen changes of the gravitational parameter and of mass with the time. 41 refs., 2 figs. (author)
Testing General Relativity with Low-Frequency, Space-Based Gravitational-Wave Detectors
John G. Baker
2013-09-01
Full Text Available We review the tests of general relativity that will become possible with space-based gravitational-wave detectors operating in the ∼ 10^{-5} – 1 Hz low-frequency band. The fundamental aspects of gravitation that can be tested include the presence of additional gravitational fields other than the metric; the number and tensorial nature of gravitational-wave polarization states; the velocity of propagation of gravitational waves; the binding energy and gravitational-wave radiation of binaries, and therefore the time evolution of binary inspirals; the strength and shape of the waves emitted from binary mergers and ringdowns; the true nature of astrophysical black holes; and much more. The strength of this science alone calls for the swift implementation of a space-based detector; the remarkable richness of astrophysics, astronomy, and cosmology in the low-frequency gravitational-wave band make the case even stronger.
Testing General Relativity with Low-Frequency, Space-Based Gravitational-Wave Detectors.
Gair, Jonathan R; Vallisneri, Michele; Larson, Shane L; Baker, John G
2013-01-01
We review the tests of general relativity that will become possible with space-based gravitational-wave detectors operating in the ∼ 10 -5 - 1 Hz low-frequency band. The fundamental aspects of gravitation that can be tested include the presence of additional gravitational fields other than the metric; the number and tensorial nature of gravitational-wave polarization states; the velocity of propagation of gravitational waves; the binding energy and gravitational-wave radiation of binaries, and therefore the time evolution of binary inspirals; the strength and shape of the waves emitted from binary mergers and ringdowns; the true nature of astrophysical black holes; and much more. The strength of this science alone calls for the swift implementation of a space-based detector; the remarkable richness of astrophysics, astronomy, and cosmology in the low-frequency gravitational-wave band make the case even stronger.
A = 4 0+ - 1+ binding-energy difference
Gibson, B.F.; Lehman, D.R.
1982-01-01
The A = 4 Λ-hypernuclei provide a rich source of information about the s-wave properties of the fundamental hyperon-nucleon (YN) force as well as offer a unique opportunity to investigate the complications that arise in calculations of the properties of bound systems in which one baryon (here the Λ) with a given isospin couples strongly to another (the Σ) with a different isospin. The Λ 4 H - Λ 4 He isodoublet ground-state energies are not consistent with a charge symmetry hypothesis for the YN interaction. The (spin-flip) excitation energies are quite sensitive to the ΛN - ΣN coupling of the YN interaction. In particular, when one represents the free YN interaction in terms of one-channel effective ΛN potentials, the resulting 0 + (ground) state and 1 + (excited) spin-flip state are inversely ordered in terms of binding energies, the 1 + state being more bound. It is the Σ suppression that results from the reduced strength of the ΛN - ΣN off-diagonal coupling potential when the trinucleon core is restricted to isospin-1/2 which we study here. We find this spin-isospin suppression of the Λ-Σ conversion, which is due to the composite nature of the nuclear cores of the Λ 4 H and Λ 4 He hypernuclei, to be a significant factor in understanding the 0 + - 1 + binding energy relationship
Sampling and energy evaluation challenges in ligand binding protein design.
Dou, Jiayi; Doyle, Lindsey; Jr Greisen, Per; Schena, Alberto; Park, Hahnbeom; Johnsson, Kai; Stoddard, Barry L; Baker, David
2017-12-01
The steroid hormone 17α-hydroxylprogesterone (17-OHP) is a biomarker for congenital adrenal hyperplasia and hence there is considerable interest in development of sensors for this compound. We used computational protein design to generate protein models with binding sites for 17-OHP containing an extended, nonpolar, shape-complementary binding pocket for the four-ring core of the compound, and hydrogen bonding residues at the base of the pocket to interact with carbonyl and hydroxyl groups at the more polar end of the ligand. Eight of 16 designed proteins experimentally tested bind 17-OHP with micromolar affinity. A co-crystal structure of one of the designs revealed that 17-OHP is rotated 180° around a pseudo-two-fold axis in the compound and displays multiple binding modes within the pocket, while still interacting with all of the designed residues in the engineered site. Subsequent rounds of mutagenesis and binding selection improved the ligand affinity to nanomolar range, while appearing to constrain the ligand to a single bound conformation that maintains the same "flipped" orientation relative to the original design. We trace the discrepancy in the design calculations to two sources: first, a failure to model subtle backbone changes which alter the distribution of sidechain rotameric states and second, an underestimation of the energetic cost of desolvating the carbonyl and hydroxyl groups of the ligand. The difference between design model and crystal structure thus arises from both sampling limitations and energy function inaccuracies that are exacerbated by the near two-fold symmetry of the molecule. © 2017 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.
Kaus, Joseph W; Harder, Edward; Lin, Teng; Abel, Robert; McCammon, J Andrew; Wang, Lingle
2015-06-09
Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the
2016-01-01
Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the
Binding energy and single–particle Energies in the 16 0 region ...
... single-particle energies in the oxygen region by folding together a Hamiltonian in the rest-frame of the nucleus with two-body correlation functions based on the Njimegen potential. We have found that the binding energies are very sensitive to the core radius rc and that the effects of tensor correlations are non-negligible.
Measurement of Exciton Binding Energy of Monolayer WS2
Chen, Xi; Zhu, Bairen; Cui, Xiaodong
Excitonic effects are prominent in monolayer crystal of transition metal dichalcogenides (TMDCs) because of spatial confinement and reduced Coulomb screening. Here we use linear differential transmission spectroscopy and two-photon photoluminescence excitation spectroscopy (TP-PLE) to measure the exciton binding energy of monolayer WS2. Peaks for excitonic absorptions of the direct gap located at K valley of the Brillouin zone and transitions from multiple points near Γ point of the Brillouin zone, as well as trion side band are shown in the linear absorption spectra of WS2. But there is no gap between distinct excitons and the continuum of the interband transitions. Strong electron-phonon scattering, overlap of excitons around Γ point and the transfer of the oscillator strength from interband continuum to exciton states make it difficult to resolve the electronic interband transition edge even down to 10K. The gap between excited states of the band-edge exciton and the single-particle band is probed by TP-PLE measurements. And the energy difference between 1s exciton and the single-particle gap gives the exciton binding energy of monolayer WS2 to be about 0.71eV. The work is supported by Area of excellency (AoE/P-04/08), CRF of Hong Kong Research Grant Council (HKU9/CRF/13G) and SRT on New Materials of The University of Hong Kong.
Charge compensation and binding energy referencing in XPS analysis
Metson, J.B.
1999-01-01
Full text: The past decade has seen a number of significant advances in the capabilities of commercial X-ray Photoelectron spectrometers. Of note have been the near universal adoption of monochromatised X-ray sources, very useful advances in spatial resolution, particularly in spectroscopy, and radical developments in sample handling and automation. However one of the most significant advances has been the development of several relatively new concepts in charge compensation. Throughout the evolution of XPS, the ability to compensate for surface charging and accurately determine binding energies, particularly with electrically inhomogenous samples, has remained one of the most intractable problems. Beginning perhaps with the Kratos, 'in the lens' electrostatic mirror/electron source coupled with a magnetic snorkel lens, a number of concepts have been advanced which take a quite different conceptual approach to charge compensation. They differ in a number of quite fundamental ways to the electron flood type compensators widely used and absolutely essential with instruments based on monochromatised sources. The concept of the local return of secondary electrons to their point of emission, largely negates the problems associated with differential charging across different regions of the surface, and suggests the possibility of overcoming one of the central limitations of XPS, that is the inability to compare absolute binding energies of species in different electrical as well as chemical environments. The general status of charge compensation and the use of internal binding energy references in XPS will be reviewed, along with some practical examples of where these techniques work, and where there is clearly still room for further development. Copyright (1999) Australian X-ray Analytical Association Inc
Gravitational waves from inflation
Guzzetti, M.C.; Bartolo, N.; Liguori, M.; Matarrese, S.
2016-01-01
The production of a stochastic background of gravitational waves is a fundamental prediction of any cosmological inflationary model. The features of such a signal encode unique information about the physics of the Early Universe and beyond, thus representing an exciting, powerful window on the origin and evolution of the Universe. We review the main mechanisms of gravitational-wave production, ranging from quantum fluctuations of the gravitational field to other mechanisms that can take place during or after inflation. These include e.g. gravitational waves generated as a consequence of extra particle production during inflation, or during the (p)reheating phase. Gravitational waves produced in inflation scenarios based on modified gravity theories and second-order gravitational waves are also considered. For each analyzed case, the expected power spectrum is given. We discuss the discriminating power among different models, associated with the validity/violation of the standard consistency relation between tensor-to-scalar ratio r and tensor spectral index ηT. In light of the prospects for (directly/indirectly) detecting primordial gravitational waves, we give the expected present-day gravitational radiation spectral energy-density, highlighting the main characteristics imprinted by the cosmic thermal history, and we outline the signatures left by gravitational waves on the Cosmic Microwave Background and some imprints in the Large-Scale Structure of the Universe. Finally, current bounds and prospects of detection for inflationary gravitational waves are summarized.
A first search for coincident gravitational waves and high energy neutrinos
Di Palma, Irene
2012-08-14
We present the results of the first search for gravitational wave (GW) bursts associated with high energy neutrinos (HEN), detected by the underwater neutrino telescope ANTARES in its 5 lines configuration, during the fifth LIGO science run and first Virgo science run. The data used in this analysis were collected from February 9 to September 30 2007. Cataclysmic cosmic events with burst activity can be plausible sources of concomitant GW and HEN. Such messengers could reveal new, hidden sources that are not observed by conventional photon astronomy, in particular at high energy. In a first stage of the analysis, HEN candidates, detected during the operation of the ANTARES Telescope were selected. In a second stage, GW candidates in time and space correlation with the HEN events were searched for in LIGO and Virgo data. During this first joint GW+HEN search, no coincident event was observed. We set limits on the population density of different types of concurrent GW-HEN sources. For short GRB-like sources, related to the merger of two compact objects, the density upper limit is {rho}{sub GW-HEN}{sup SGRB}
2014-01-01
Background Binding free energy and binding hot spots at protein-protein interfaces are two important research areas for understanding protein interactions. Computational methods have been developed previously for accurate prediction of binding free energy change upon mutation for interfacial residues. However, a large number of interrupted and unimportant atomic contacts are used in the training phase which caused accuracy loss. Results This work proposes a new method, βACV ASA , to predict the change of binding free energy after alanine mutations. βACV ASA integrates accessible surface area (ASA) and our newly defined β contacts together into an atomic contact vector (ACV). A β contact between two atoms is a direct contact without being interrupted by any other atom between them. A β contact’s potential contribution to protein binding is also supposed to be inversely proportional to its ASA to follow the water exclusion hypothesis of binding hot spots. Tested on a dataset of 396 alanine mutations, our method is found to be superior in classification performance to many other methods, including Robetta, FoldX, HotPOINT, an ACV method of β contacts without ASA integration, and ACV ASA methods (similar to βACV ASA but based on distance-cutoff contacts). Based on our data analysis and results, we can draw conclusions that: (i) our method is powerful in the prediction of binding free energy change after alanine mutation; (ii) β contacts are better than distance-cutoff contacts for modeling the well-organized protein-binding interfaces; (iii) β contacts usually are only a small fraction number of the distance-based contacts; and (iv) water exclusion is a necessary condition for a residue to become a binding hot spot. Conclusions βACV ASA is designed using the advantages of both β contacts and water exclusion. It is an excellent tool to predict binding free energy changes and binding hot spots after alanine mutation. PMID:24568581
Leutwyler, H; Mallik, S
1986-12-01
The effective action for fermions moving in external gravitational and gauge fields is analyzed in terms of the corresponding external field propagator. The central object in our approach is the covariant energy-momentum tensor which is extracted from the regular part of the propagator at short distances. It is shown that the Lorentz anomaly, the conformal anomaly and the gauge anomaly can be expressed in terms of the local polynomials which determine the singular part of the propagator. (There are no coordinate anomalies). Except for the conformal anomaly, for which we give explicit representations only in dless than or equal to4, we consider an arbitrary number of dimensions.
An Accurate Redetermination of the $^{118}Sn$ Binding Energy
Borzakov, S B; Faikow-Stanczyk, H; Grigoriev, Yu V; Panteleev, T; Pospísil, S; Smotritsky, L M; Telezhnikov, S A
2001-01-01
The energy of well-known strong {gamma}-line from {{^198}Au}, the "gold standard", has been modified in the light of new adjustments in the fundamental constants and the value of 411.80176(12) keV was determined which is 0.29 eV lower than the latest 1999 value. An energy calibration procedure for determining the neutron binding energy, {B_n}, from complicated {(n , gamma)}-spectra has been developed. A mathematically simple minimization function consisting only of terms having as parameters the coefficients of the energy calibration curve (polynomial) is used. A priori information about the relationships among the energies of different peaks on the spectrum is taking into account by a Monte Carlo simulation. The procedure was used in obtaining of {B_n} for {{^118}Sn} and {{^64}Cu}. The {gamma}-ray spectrum from thermal neutron radiative capture by {{^117}Sn} has been measured on the IBR-2 pulsed reactor. {gamma}-rays were detected by a 72 cm^3 HPGe-detector. {B_n} for {{^64}Cu} was obtained from two {gamma}-...
Exciton binding energy in a pyramidal quantum dot
Anitha, A.; Arulmozhi, M.
2018-05-01
The effects of spatially dependent effective mass, non-parabolicity of the conduction band and dielectric screening function on exciton binding energy in a pyramid-shaped quantum dot of GaAs have been investigated by variational method as a function of base width of the pyramid. We have assumed that the pyramid has a square base with area a× a and height of the pyramid H=a/2. The trial wave function of the exciton has been chosen according to the even mirror boundary condition, i.e. the wave function of the exciton at the boundary could be non-zero. The results show that (i) the non-parabolicity of the conduction band affects the light hole (lh) and heavy hole (hh) excitons to be more bound than that with parabolicity of the conduction band, (ii) the dielectric screening function (DSF) affects the lh and hh excitons to be more bound than that without the DSF and (iii) the spatially dependent effective mass (SDEM) affects the lh and hh excitons to be less bound than that without the SDEM. The combined effects of DSF and SDEM on exciton binding energy have also been calculated. The results are compared with those available in the literature.
Non-abelian binding energies from the lightcone bootstrap
Li, Daliang [Department of Physics, Yale University,New Haven, CT 06511 (United States); Department of Physics and Astronomy, Johns Hopkins University,Baltimore, MD 21218 (United States); Meltzer, David [Department of Physics, Yale University,New Haven, CT 06511 (United States); Poland, David [Department of Physics, Yale University,New Haven, CT 06511 (United States); School of Natural Sciences, Institute for Advanced Study,Princeton, NJ 08540 (United States)
2016-02-23
We analytically study the lightcone limit of the conformal bootstrap for 4-point functions containing scalars charged under global symmetries. We show the existence of large spin double-twist operators in various representations of the global symmetry group. We then compute their anomalous dimensions in terms of the central charge C{sub T}, current central charge C{sub J}, and the OPE coefficients of low dimension scalars. In AdS, these results correspond to the binding energy of two-particle states arising from the exchange of gravitons, gauge bosons, and light scalar fields. Using unitarity and crossing symmetry, we show that gravity is universal and attractive among different types of two-particle states, while the gauge binding energy can have either sign as determined by the representation of the two-particle state, with universal ratios fixed by the symmetry group. We apply our results to 4D N=1 SQCD and the 3D O(N) vector models. We also show that in a unitary CFT, if the current central charge C{sub J} stays finite when the global symmetry group becomes infinitely large, such as the N→∞ limit of the O(N) vector model, then the theory must contain an infinite number of higher spin currents.
Relativistic gravitation theory
Logunov, A.A.; Mestvirishvili, M.A.
1984-01-01
On the basis of the special relativity and geometrization principle a relativistic gravitation theory (RGT) is unambiguously constructed with the help of a notion of a gravitational field as a physical field in Faraday-Maxwell spirit, which posesses energy momentum and spins 2 and 0. The source of gravitation field is a total conserved energy-momentum tensor for matter and for gravitation field in Minkowski space. In the RGT conservation laws for the energy momentum and angular momentum of matter and gravitational field hold rigorously. The theory explains the whole set of gravitation experiments. Here, due to the geometrization principle the Riemannian space is of a field origin since this space arises effectively as a result of the gravitation field origin since this space arises effectively as a result of the gravitation field action on the matter. The RGT astonishing prediction is that the Universe is not closed but ''flat''. It means that in the Universe there should exist a ''missing'' mass in some form of matter
Miller, Jonah Maxwell [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2017-10-18
This report has slides on Gravitational Waves; Pound and Rebka: A Shocking Fact; Light is a Ruler; Gravity is the Curvature of Spacetime; Gravitational Waves Made Simple; How a Gravitational Wave Affects Stuff Here; LIGO; This Detection: Neutron Stars; What the Gravitational Wave Looks Like; The Sound of Merging Neutron Stars; Neutron Star Mergers: More than GWs; The Radioactive Cloud; The Kilonova; and finally Summary, Multimessenger Astronomy.
Universal binding energy relation for cleaved and structurally relaxed surfaces
Srirangarajan, Aarti; Datta, Aditi; Gandi, Appala Naidu; Ramamurty, U; Waghmare, U V
2014-01-01
The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress–displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements. (paper)
Universal binding energy relation for cleaved and structurally relaxed surfaces.
Srirangarajan, Aarti; Datta, Aditi; Gandi, Appala Naidu; Ramamurty, U; Waghmare, U V
2014-02-05
The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress-displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements.
Massive scalar counterpart of gravitational waves in scalarized neutron star binaries
Wang, Jing [Sun Yat-sen University, School of Physics and Astronomy, Guangzhou (China)
2017-09-15
In analogy with spontaneous magnetization of ferromagnets below the Curie temperature, a neutron star (NS), with a compactness above a certain critical value, may undergo spontaneous scalarization and exhibit an interior nontrivial scalar configuration. Consequently, the exterior spacetime is changed, and an external scalar field appears, which subsequently triggers a scalarization of its companion. The dynamical interplay produces a gravitational scalar counterpart of tensor gravitational waves. In this paper, we resort to scalar-tensor theory and demonstrate that the gravitational scalar counterpart from a double neutron star (DNS) and a neutron star-white dwarf (NS-WD) system become massive. We report that (1) a gravitational scalar background field, arising from convergence of external scalar fields, plays the role of gravitational scalar counterpart in scalarized DNS binary, and the appearance of a mass-dimensional constant in a Higgs-like gravitational scalar potential is responsible for a massive gravitational scalar counterpart with a mass of the order of the Planck scale; (2) a dipolar gravitational scalar radiated field, resulting from differing binding energies of NS and WD, plays the role of a gravitational scalar counterpart in scalarized orbital shrinking NS-WDs, which oscillates around a local and scalar-energy-density-dependent minimum of the gravitational scalar potential and obtains a mass of the order of about 10{sup -21} eV/c{sup 2}. (orig.)
An accurate redetermination of the 118Sn binding energy
Borzakov, S.B.; Panteleev, Ts.Ts.; Telezhnikov, S.A.; Chrien, R.E.; Faikow-Stanczyk, H.; Grigor'ev, Yu.V.; Pospisil, S.; Smotritskij, L.M.
2001-01-01
The energy of well-known strong γ-line from 198 Au, the 'gold standard', has been modified in the light of new adjustments in the fundamental constants and the value of 411.80176(12) keV was determined which is 0.29 eV lower than the latest 1999 value. An energy calibration procedure for determining the neutron binding energy, B n , from complicated (n,γ)-spectra has been developed. A mathematically simple minimization function consisting only of terms having as parameters the coefficients of the energy calibration curve (polynomial) is used. A priori information about the relationships among the energies of different peaks on the spectrum was taken into account by a Monte Carlo simulation. The procedure was used in obtaining of B n for 118 Sn and 64 Cu. The γ-ray spectrum from thermal neutron radiative capture by 117 Sn has been measured on the IBR-2 pulsed reactor. γ-rays were detected by a 72 cm 2 HPGe-detector. B n for 64 Cu was obtained from two γ-spectra. One spectrum was measured on the IBR-2 by the same detector. The other spectrum was measured with a pair spectrometer at the Brookhaven High Flux Beam Reactor. From these two spectra B n for 64 Cu was determined equal to 7915.52(8) keV. The mean value of two most precise results of B n for 118 Sn was determined to be 9326.35(9) keV. The B n for 57Fe was determined to be 7646.08(9) keV
Kimura, Shigeo S.; Murase, Kohta; Mészáros, Peter [Department of Physics, Pennsylvania State University, University Park, PA 16802 (United States); Kiuchi, Kenta [Center for Gravitational Physics, Yukawa Institute for Theoretical Physics, Kyoto, Kyoto 606-8502 (Japan)
2017-10-10
We investigate current and future prospects for coincident detection of high-energy neutrinos and gravitational waves (GWs). Short gamma-ray bursts (SGRBs) are believed to originate from mergers of compact star binaries involving neutron stars. We estimate high-energy neutrino fluences from prompt emission, extended emission (EE), X-ray flares, and plateau emission, and we show that neutrino signals associated with the EE are the most promising. Assuming that the cosmic-ray loading factor is ∼10 and the Lorentz factor distribution is lognormal, we calculate the probability of neutrino detection from EE by current and future neutrino detectors, and we find that the quasi-simultaneous detection of high-energy neutrinos, gamma-rays, and GWs is possible with future instruments or even with current instruments for nearby SGRBs having EE. We also discuss stacking analyses that will also be useful with future experiments such as IceCube-Gen2.
Presenting Newtonian gravitation
Counihan, Martin
2007-01-01
The basic principles of the Newtonian theory of gravitation are presented in a way which students may find more logically coherent, mathematically accessible and physically interesting than other approaches. After giving relatively simple derivations of the circular hodograph and the elliptical orbit from the inverse-square law, the concept of gravitational energy is developed from vector calculus. It is argued that the energy density of a gravitational field may reasonably be regarded as -g 2 /8πG, and that the inverse-square law may be replaced by a Schwarzschild-like force law without the need to invoke non-Euclidean geometry
Relativistic theory of gravitation
Logunov, A.A.; Mestvirishvilli, M.A.
1985-01-01
In the present paper a relativistic theory of gravitation (RTG) is constructed in a unique way on the basis of the special relativity and geometrization principle. In this, a gravitational field is treated as the Faraday-Maxwell spin-2 and spin-0 physical field possessing energy and momentum. The source of a gravitational field is the total conserved energy-momentum tensor of matter and of a gravitational field in Minkowski space. In the RTG, the conservation laws are strictly fulfilled for the energy-momentum and for the angular momentum of matter and a gravitational field. The theory explains the whole available set of experiments on gravitation. In virtue of the geometrization principle, the Riemannian space in our theory is of field origin, since it appears as an effective force space due to the action of a gravitational field on matter. The RTg leads to an exceptionally strong prediction: The Universe is not closed but just ''flat''. This suggests that in the Universe a ''hidden mass'' should exist in some form of matter
Transport Gap and exciton binding energy determination in organic semiconductors
Krause, Stefan; Schoell, Achim; Reinert, Friedrich; Umbach, Eberhard [University of Wuerzburg (Germany). Experimental Physics II; Casu, Benedetta [Inst. f. Physik. u. Theor. Chemie, Tuebingen (Germany)
2008-07-01
The transport gap of an organic semiconductor is defined as the energy difference between the HOMO and LUMO levels in the presence of a hole or electron, respectively, after relaxation has occurred. Its knowledge is mandatory for the optimisation of electronic devices based on these materials. UV photoelectron spectroscopy (UPS) and inverse photoelectron spectroscopy (IPES) are routinely applied to measure these molecular levels. However, the precise determination of the transport gap on the basis of the respective data is not an easy task. It involves fundamental questions about the properties of organic molecules and their condensates, about their reaction on the experimental probe, and on the evaluation of the spectroscopic data. In particular electronic relaxation processes, which occur on the time scale of the photo excitation, have to be considered adequately. We determined the transport gap for the organic semiconductors PTCDA, Alq3, DIP, CuPc, and PBI-H4. After careful data analysis and comparison to the respective values for the optical gap we obtain values for the exciton binding energies between 0.1-0.5 eV. This is considerably smaller than commonly believed and indicates a significant delocalisation of the excitonic charge over various molecular units.
Effect of isovector coupling channel on the macroscopic part of the nuclear binding energy
Haddad, S.
2011-04-01
The effect of the isovector coupling channel on the macroscopic part of the nuclear binding energy is determined utilizing the relativistic density dependent Thomas-Fermi approach for the calculation of the macroscopic part of the nuclear binding energy, and the dependency of this effect on the numbers of neutrons and protons is studied. The isovector coupling channel leads to increased nuclear binding energy, and this effect sharpens with growing excess of the number of neutrons on the number of protons. (author)
Caprini, Chiara; Tamanini, Nicola
2016-01-01
We perform a forecast analysis of the capability of the eLISA space-based interferometer to constrain models of early and interacting dark energy using gravitational wave standard sirens. We employ simulated catalogues of standard sirens given by merging massive black hole binaries visible by eLISA, with an electromagnetic counterpart detectable by future telescopes. We consider three-arms mission designs with arm length of 1, 2 and 5 million km, 5 years of mission duration and the best-level low frequency noise as recently tested by the LISA Pathfinder. Standard sirens with eLISA give access to an intermediate range of redshift 1 ∼< z ∼< 8, and can therefore provide competitive constraints on models where the onset of the deviation from ΛCDM (i.e. the epoch when early dark energy starts to be non-negligible, or when the interaction with dark matter begins) occurs relatively late, at z ∼< 6. If instead early or interacting dark energy is relevant already in the pre-recombination era, current cosmological probes (especially the cosmic microwave background) are more efficient than eLISA in constraining these models, except possibly in the interacting dark energy model if the energy exchange is proportional to the energy density of dark energy.
Influence of host matrices on krypton electron binding energies and KLL Auger transition energies
Inoyatov, A. K.; Perevoshchikov, L. L.; Kovalík, Alojz; Filosofov, D. V.; Yushkevich, Yu. V.; Ryšavý, Miloš; Lee, B. Q.; Kibédi, T.; Stuchbery, A. E.; Zhdanov, V. S.
2014-01-01
Roč. 197, DEC (2014), s. 64-71 ISSN 0368-2048 R&D Projects: GA ČR(CZ) GAP203/12/1896; GA MŠk LG14004 Institutional support: RVO:61389005 Keywords : Kr-83 * Rb-83 * Sr-83 * electron binding energy * KLL transitions * natural atomic level width * multiconfiguration Dirac-Fock calculations Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.436, year: 2014
Semiphenomenological studies of the ground state binding energies of hypernuclei
Mian, M.
1987-01-01
We show that the binding energies of /sub Λ/ 5 He and p-shell hypernuclei can be satisfactorily explained in the folding model approach using a density dependent effective ΛN interaction. Our analysis predicts a very reasonable value of the range of the ΛN interaction. The calculated value of B/sub Λ/ of /sub Λ/ 7 Li using the cluster model density for 6 Li and the best fit parameters of this potential supports the view that 6 Li possesses an α-d cluster structure. Using this potential we also determine the average size parameter (a 0 ) of the oscillator shell model density of nucleons in Nnot =Z core nuclei from fitting the B/sub Λ/ values of the corresponding hypernuclei. The effect of different forms of density distribution of core nuclei on the values of potential parameters is investigated and is found to be very small. As regards the form of density dependence, a rho/sup 2/3/ form is found to be the most appropriate for this purpose and is used throughout this work. Other forms do not give a satisfactory account of the data
Gao, Xian-Zhong; Hou, Zhong-Xi; Guo, Zheng; Fan, Rong-Fei; Chen, Xiao-Qian
2013-01-01
Highlights: • The scope of this paper is to apply solar energy to achieve the high-altitude long-endurance flight. • The equivalence of gravitational potential and rechargeable battery is discussed. • Four kinds of factors have been discussed to compare the two method of energy storage. • This work can provide some governing principles for the application of solar-powered aircraft. - Abstract: Applying solar energy is one of the most promising methods to achieve the aim of High-altitude Long-endurance (HALE) flight, and solar-powered aircraft is usually taken by the research groups to develop HALE aircraft. However, the crucial factor which constrains the solar-powered aircraft to achieve the aim of HALE is the problem how to fulfill the power requirement under weight constraint of rechargeable batteries. Motivated by the birds store energy from thermal by gaining height, the method of energy stored by gravitational potential for solar-powered aircraft have attracted great attentions in recent years. In order to make the method of energy stored in gravitational potential more practical in solar-powered aircraft, the equivalence of gravitational potential and rechargeable battery for aircraft on energy storage has been analyzed, and four kinds of factors are discussed in this paper: the duration of solar irradiation, the charging rate, the energy density of rechargeable battery and the initial altitude of aircraft. This work can provide some governing principles for the solar-powered aircraft to achieve the unlimited endurance flight, and the endurance performance of solar-powered aircraft may be greatly improved by the application of energy storage using gravitational potential
CERN. Geneva
2005-01-01
We will present a brief introduction to the physics of gravitational waves and their properties. We will review potential astrophysical sources of gravitational waves, and the physics and astrophysics that can be learned from their study. We will survey the techniques and technologies for detecting gravitational waves for the first time, including bar detectors and broadband interferometers, and give a brief status report on the international search effort, with special emphasis on the LIGO detectors and search results.
Maurer, Manuela; de Beer, Stephanie B A; Oostenbrink, Chris
2016-04-15
The periplasmic oligopeptide binding protein A (OppA) represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration approach. The tripeptide ligands share a high structural similarity (all have the sequence KXK), but their experimentally-determined binding free energies differ remarkably. Thermodynamic cycles were constructed for the ligands, and simulations conducted in the bound and (freely solvated) unbound states. In the unbound state, it was observed that the difference in conformational freedom between alanine and glycine leads to a surprisingly slow convergence, despite their chemical similarity. This could be overcome by increasing the softness parameter during alchemical transformations. Discrepancies remained in the bound state however, when comparing independent simulations of the three ligands. These difficulties could be traced to a slow relaxation of the water network within the active site. Fluctuations in the number of water molecules residing in the binding cavity occur mostly on a timescale larger than the simulation time along the alchemical path. After extensive simulations, relative binding free energies that were converged to within thermal noise could be obtained, which agree well with available experimental data.
Pinnaduwage, Lal A [ORNL; Boiadjiev, Vassil I [ORNL; Fernando, G. W. [University of Connecticut, Storrs; Hawk, J. E. [Oak Ridge National Laboratory (ORNL); Wijewardhana, L.C. R. [University of Cincinnati; Gehl, Anthony C [ORNL
2008-01-01
Microcantilevers are ideally-suited for the study of surface phenomena due to their large surface-to-volume ratios, which amplify surface effects. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. When the excess energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such experiments were conducted for three binding processes in vapor phase experiments: physisorption, hydrogen bonding, and chemisorption. To our knowledge, such an energy conservation approach has not been taken into account in adsorbate-induced surface effect investigations. Furthermore, these experiments illustrate that detailed molecular-level information on binding energies can be extracted from this simple micromechanical sensor.
Evoli, Stefania; Mobley, David L.; Guzzi, Rita; Rizzuti, Bruno
2016-01-01
experiments, because of the structural adaptability of this protein in accommodating small ligands. In this work, we provide a set of predictions covering the geometry, affinity of binding and protonation state for the pharmaceutically most active form (S
Pinnaduwage, Lal A.; Boiadjiev, Vassil I.; Hawk, John E.; Gehl, Anthony C.; Fernando, Gayanath W.; Rohana Wijewardhana, L. C.
2008-03-01
Surface stress induced by molecular adsorption in three different binding processes has been studied experimentally using a microcantilever sensor. A comprehensive free-energy analysis based on an energy conservation approach is proposed to explain the experimental observations. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. The released binding energy appears to be almost exclusively channeled to the surface energy, and energy distribution to other channels, including heat, appears to be inactive for this micromechanical system. When this excess surface energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such vapor phase experiments were conducted for three binding processes: physisorption, hydrogen bonding, and chemisorption. Binding energies for these three processes were also estimated.
Pinnaduwage, Lal A; Boiadjiev, Vassil I; Hawk, John E; Gehl, Anthony C [Oak Ridge National Laboratory, PO Box 2008, Oak Ridge, TN 37831-6122 (United States); Fernando, Gayanath W [Physics Department, University of Connecticut, Storrs, CT 06269 (United States); Wijewardhana, L C Rohana [Physics Department, University of Cincinnati, Cincinnati, OH 45221 (United States)
2008-03-12
Surface stress induced by molecular adsorption in three different binding processes has been studied experimentally using a microcantilever sensor. A comprehensive free-energy analysis based on an energy conservation approach is proposed to explain the experimental observations. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. The released binding energy appears to be almost exclusively channeled to the surface energy, and energy distribution to other channels, including heat, appears to be inactive for this micromechanical system. When this excess surface energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such vapor phase experiments were conducted for three binding processes: physisorption, hydrogen bonding, and chemisorption. Binding energies for these three processes were also estimated.
Relativistic theory of gravitation
Logunov, A.A.; Mestvirishvili, M.A.
1986-01-01
In the present paper a relativistic theory of gravitation (RTG) is unambiguously constructed on the basis of the special relativity and geometrization principle. In this a gravitational field is treated as the Faraday--Maxwell spin-2 and spin-0 physical field possessing energy and momentum. The source of a gravitational field is the total conserved energy-momentum tensor of matter and of a gravitational field in Minkowski space. In the RTG the conservation laws are strictly fulfilled for the energy-moment and for the angular momentum of matter and a gravitational field. The theory explains the whole available set of experiments on gravity. By virtue of the geometrization principle, the Riemannian space in our theory is of field origin, since it appears as an effective force space due to the action of a gravitational field on matter. The RTG leads to an exceptionally strong prediction: The universe is not closed but just ''flat.'' This suggests that in the universe a ''missing mass'' should exist in a form of matter
Kera, Satoshi, E-mail: kera@ims.ac.jp [Institute for Molecular Science, Myodaiji, Okazaki 444-8585 (Japan); Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, Inage-ku, Chiba 263-8522 (Japan); Ueno, Nobuo [Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, Inage-ku, Chiba 263-8522 (Japan)
2015-10-01
Understanding of electron-phonon coupling as well as intermolecular interaction is required to discuss the mobility of charge carrier in functional molecular solids. This article summarizes recent progress in direct measurements of valence hole-vibration coupling in ultrathin films of organic semiconductors by using ultraviolet photoelectron spectroscopy (UPS). The experimental study of hole-vibration coupling of the highest occupied molecular orbital (HOMO) state in ordered monolayer film by UPS is essential to comprehend hole-hopping transport and small-polaron related transport in organic semiconductors. Only careful measurements can attain the high-resolution spectra and provide key parameters in hole-transport dynamics, namely the charge reorganization energy and small polaron binding energy. Analyses methods of the UPS HOMO fine feature and resulting charge reorganization energy and small polaron binding energy are described for pentacene and perfluoropentacene films. Difference between thin-film and gas-phase results is discussed by using newly measured high-quality gas-phase spectra of pentacene. Methodology for achieving high-resolution UPS measurements for molecular films is also described.
Critical Effects in Gravitational Collapse
Chmaj, T.
2000-01-01
The models of gravitational collapse of a dynamical system are investigated by means of the Einstein equations. Different types conjunctions to gravitational field are analyzed and it is shown that in the case of week scalar field (low energy density) the system evaluated to flat space while in the case of strong field (high energy density) to black hole
Low-mass neutron stars: universal relations, the nuclear symmetry energy and gravitational radiation
O. Silva, Hector; Berti, Emanuele; Sotani, Hajime
2016-03-01
Compact objects such as neutron stars are ideal astrophysical laboratories to test our understanding of the fundamental interactions in the regime of supranuclear densities, unachievable by terrestrial experiments. Despite recent progress, the description of matter (i.e., the equation of state) at such densities is still debatable. This translates into uncertainties in the bulk properties of neutron stars, masses and radii for instance. Here we will consider low-mass neutron stars. Such stars are expected to carry important information on nuclear matter near the nuclear saturation point. It has recently been shown that the masses and surface redshifts of low-mass neutron stars smoothly depend on simple functions of the central density and of a characteristic parameter η associated with the choice of equation of state. Here we extend these results to slowly-rotating and tidally deformed stars and obtain empirical relations for various quantities, such as the moment of inertia, quadrupole moment and ellipticity, tidal and rotational Love numbers, and rotational apsidal constants. We discuss how these relations might be used to constrain the equation of state by future observations in the electromagnetic and gravitational-wave spectra.
Albert, A.; André, M.; Anghinolfi, M.; Anton, G.; Ardid, M.; Aubert, J.-J.; Avgitas, T.; Baret, B.; Barrios-Martí, J.; Basa, S.; Belhorma, B.; Bertin, V.; Biagi, S.; Bormuth, R.; Bourret, S.; Bouwhuis, M.C.; Brânzas, H.; Bruijn, R.; Brunner, J.; Busto, J.; Capone, A.; Caramete, L.; Carr, J.; Celli, S.; Cherkaoui El Moursli, R.; Chiarusi, T.; Circella, M.; Coelho, J.A.B.; Coleiro, A.; Coniglione, R.; Costantini, H.; Coyle, P.; Creusot, A.; Díaz, A.F.; Deschamps, A.; De Bonis, G.; Distefano, C.; Di Palma, I.; Domi, A.; Donzaud, C.; Dornic, D.; Drouhin, D.; Eberl, T.; El Bojaddaini, I.; El Khayati, N.; Elsässer, D.; Enzenhöfer, A.; Ettahiri, A.; Fassi, F.; Felis, I.; Fusco, L.A.; Gay, P.; Giordano, V.; Glotin, H.; Grégoire, T.; Gracia-Ruiz, R.; Graf, K.; Hallmann, S.; van Haren, H.; Heijboer, A.J.; Hello, Y.; Hernandez-Rey, J.J.; Hößl, J.; Hofestädt, J.; Hugon, C.; Illuminati, G.; James, C.W.; de Jong, M.; Jongen, M.; Kadler, M.; Kalekin, O.; Katz, U.; Kießling, D.; Kouchner, A.; Kreter, M.; Kreykenbohm, I.; Kulikovskiy, V.; Lachaud, C.; Lahmann, R.; Lefèvre, D.; Leonora, E.; Lotze, M.; Loucatos, S.; Marcelin, M.; Margiotta, A.; Marinelli, A.; Martínez-Mora, J.A.; Mele, R.; Melis, K.; Michael, T.; Migliozzi, P.; Moussa, A.; Navas, S.; Nezri, E.; Organokov, M.; Pavalas, G.E.; Pellegrino, C.; Perrina, C.; Piattelli, P.; Popa, V.; Pradier, T.; Quinn, L.; Racca, C.; Riccobene, G.; Sánchez-Losa, A.; Saldaña, M.; Salvadori, I.; Samtleben, D.F.E.; Sanguineti, M.; Sapienza, P.; Schüssler, F.; Sieger, C.; Spurio, M.; Stolarczyk, Th.; Taiuti, M.; Tayalati, Y.; Trovato, A.; Turpin, D.; Tönnis, C.; Vallage, B.; Van Elewyck, V.; Versari, F.; Vivolo, D.; Vizzoca, A.; Wilms, J.; Zornoza, J.D.; Zúñiga, J.
2017-01-01
Advanced LIGO detected a significant gravitational wave signal (GW170104) originating from the coalescence of two black holes during the second observation run on January 4th, 2017. An all-sky high-energy neutrino follow-up search has been made using data from the Antares neutrino telescope,
Aartsen, M.G.; Agathos, M.; Bertolini, A.; Bulten, H.J.; Del Pozzo, W.; Jonker, R.; Meidam, J.; van den Brand, J.F.J.; LIGO Sci Collaboration, Virgo Colla; IceCube, Collaboration
2014-01-01
We report the results of a multimessenger search for coincident signals from the LIGO and Virgo gravitational-wave observatories and the partially completed IceCube high-energy neutrino detector, including periods of joint operation between 2007-2010. These include parts of the 2005-2007 run and the
Atom-solid binding energy shifts for K 2p and Rb 3d sublevels
Holappa, M.; Aksela, S.; Patanen, M.; Urpelainen, S.; Aksela, H.
2011-01-01
Highlights: → Binding energy shifts between atom and solid. K 2p and Rb 3d sublevels were studied. → Simultaneous measurements give accurate results. → Results can be used as a reference for cluster studies. - Abstract: Binding energy shifts between free and solid state atoms for K 2p and Rb 3d photolines have been determined by measuring the vapor and solid state spectra simultaneously in similar experimental conditions applying synchrotron radiation excited photoelectron spectroscopy. This method has the important benefit that the work function is not needed to correct for different reference energy levels, therefore much more accurate values for binding energy shifts are obtained.
Effect of binding in cyclic phosphorylation-dephosphorylation process and in energy transformation.
Sarkar, A; Beard, D A; Franza, B R
2006-07-01
The effects of binding on the phosphorylation-dephosphorylation cycle (PDPC) - one of the key components of the signal transduction processes - is analyzed based on a mathematical model. The model shows that binding of proteins, forming a complex, diminishes the ultrasensitivity of the PDPC to the differences in activity between kinase and phosphatase in the cycle. It is also found that signal amplification depends upon the strength of the binding affinity of the protein (phosphorylated or dephosphorylated) to other proteins . It is also observed that the amplification of signal is not only dependent on phosphorylation potential but also on binding properties and resulting adjustments in binding energies.
Yilmaz, H.
1975-01-01
Schwinger's source theory is applied to the problem of gravitation and its quantization. It is shown that within the framework of a flat-space the source theory implementation leads to a violation of probability. To avoid the difficulty one must introduce a curved space-time hence the source concept may be said to necessitate the transition to a curved-space theory of gravitation. It is further shown that the curved-space theory of gravitation implied by the source theory is not equivalent to the conventional Einstein theory. The source concept leads to a different theory where the gravitational field has a stress-energy tensor t/sup nu//sub mu/ which contributes to geometric curvatures
Gravitational lensing of quasars
Eigenbrod, Alexander
2013-01-01
The universe, in all its richness, diversity and complexity, is populated by a myriad of intriguing celestial objects. Among the most exotic of them are gravitationally lensed quasars. A quasar is an extremely bright nucleus of a galaxy, and when such an object is gravitationally lensed, multiple images of the quasar are produced – this phenomenon of cosmic mirage can provide invaluable insights on burning questions, such as the nature of dark matter and dark energy. After presenting the basics of modern cosmology, the book describes active galactic nuclei, the theory of gravitational lensing, and presents a particular numerical technique to improve the resolution of astronomical data. The book then enters the heart of the subject with the description of important applications of gravitational lensing of quasars, such as the measurement of the famous Hubble constant, the determination of the dark matter distribution in galaxies, and the observation of the mysterious inner parts of quasars with much higher r...
Albert, A.; Drouhin, D.; Racca, C.; Andre, M.; Anghinolfi, M.; Anton, G.; Eberl, T.; Graf, K.; Hallmann, S.; Hoessl, J.; Hofestaedt, J.; James, C.W.; Kalekin, O.; Katz, U.; Kiessling, D.; Lahmann, R.; Sieger, C.; Ardid, M.; Felis, I.; Martinez-Mora, J.A.; Saldana, M.; Aubert, J.J.; Bertin, V.; Brunner, J.; Busto, J.; Carr, J.; Costantini, H.; Coyle, P.; Dornic, D.; Enzenhoefer, A.; Quinn, L.; Salvadori, I.; Turpin, D.; Avgitas, T.; Baret, B.; Bourret, S.; Coelho, J.A.B.; Creusot, A.; Gregoire, T.; Gracia Ruiz, R.; Lachaud, C.; Barrios-Marti, J.; Hernandez-Rey, J.J.; Illuminati, G.; Lotze, M.; Toennis, C.; Zornoza, J.D.; Zuniga, J.; Basa, S.; Marcelin, M.; Nezri, E.; Belhorma, B.; Biagi, S.; Coniglione, R.; Distefano, C.; Piattelli, P.; Riccobene, G.; Sapienza, P.; Trovato, A.; Bormuth, R.; Jong, M. de; Samtleben, D.F.E.; Bouwhuis, M.C.; Heijboer, A.J.; Jongen, M.; Michael, T.; Branzas, H.; Caramete, L.; Pavalas, G.E.; Popa, V.; Bruijn, R.; Melis, K.; Capone, A.; Di Palma, I.; Perrina, C.; Vizzoca, A.; Celli, S.; Cherkaoui El Moursli, R.; El Khayati, N.; Ettahiri, A.; Fassi, F.; Tayalati, Y.; Chiarusi, T.; Circella, M.; Sanchez-Losa, A.; Coleiro, A.; Diaz, A.F.; Deschamps, A.; Hello, Y.; De Bonis, G.; Domi, A.; Hugon, C.; Sanguineti, M.; Taiuti, M.; Donzaud, C.; El Bojaddaini, I.; Moussa, A.; Elsaesser, D.; Kadler, M.; Kreter, M.; Fusco, L.A.; Margiotta, A.; Pellegrino, C.; Spurio, M.; Versari, F.; Gay, P.; Giordano, V.; Glotin, H.; Haren, H. van; Kouchner, A.; Van Elewyck, V.; Kreykenbohm, I.; Wilms, J.; Kulikovskiy, V.; Lefevre, D.; Leonora, E.; Loucatos, S.; Vallage, B.; Marinelli, A.; Mele, R.; Vivolo, D.; Migliozzi, P.; Navas, S.; Organokov, M.; Pradier, T.; Schuessler, F.; Stolarczyk, T.
2017-01-01
Advanced LIGO detected a significant gravitational wave signal (GW170104) originating from the coalescence of two black holes during the second observation run on January 4th, 2017. An all-sky high-energy neutrino follow-up search has been made using data from the Antares neutrino telescope, including both upgoing and downgoing events in two separate analyses. No neutrino candidates were found within ±500 s around the GW event time nor any time clustering of events over an extended time window of ±3 months. The non-detection is used to constrain isotropic-equivalent high-energy neutrino emission from GW170104 to less than ∝ 1.2 x 10 55 erg for a E -2 spectrum. This constraint is valid in the energy range corresponding to the 5-95% quantiles of the neutrino flux [3.2 TeV; 3.6 PeV], if the GW emitter was below the Antares horizon at the alert time. (orig.)
Albert, A.; Drouhin, D.; Racca, C. [Universite de Haute Alsace - Institut Universitaire de Technologie de Colmar, GRPHE, Colmar (France); Andre, M. [Technical University of Catalonia, Laboratory of Applied Bioacoustics, Vilanova i la Geltru, Barcelona (Spain); Anghinolfi, M. [INFN-Sezione di Genova, Genoa (Italy); Anton, G.; Eberl, T.; Graf, K.; Hallmann, S.; Hoessl, J.; Hofestaedt, J.; James, C.W.; Kalekin, O.; Katz, U.; Kiessling, D.; Lahmann, R.; Sieger, C. [Friedrich-Alexander-Universitaet Erlangen-Nuernberg, Erlangen Centre for Astroparticle Physics, Erlangen (Germany); Ardid, M.; Felis, I.; Martinez-Mora, J.A.; Saldana, M. [Universitat Politecnica de Valencia, Institut d' Investigacio per a la Gestio Integrada de les Zones Costaneres (IGIC), Gandia (Spain); Aubert, J.J.; Bertin, V.; Brunner, J.; Busto, J.; Carr, J.; Costantini, H.; Coyle, P.; Dornic, D.; Enzenhoefer, A.; Quinn, L.; Salvadori, I.; Turpin, D. [Aix Marseille Univ., CNRS/IN2P3, CPPM, Marseille (France); Avgitas, T.; Baret, B.; Bourret, S.; Coelho, J.A.B.; Creusot, A.; Gregoire, T.; Gracia Ruiz, R.; Lachaud, C. [Univ Paris Diderot, CNRS/IN2P3, CEA/Irfu, Obs de Paris, Sorbonne Paris Cite, APC, Paris (France); Barrios-Marti, J.; Hernandez-Rey, J.J.; Illuminati, G.; Lotze, M.; Toennis, C.; Zornoza, J.D.; Zuniga, J. [IFIC-Instituto de Fisica Corpuscular (CSIC-Universitat de Valencia), Paterna, Valencia (Spain); Basa, S.; Marcelin, M.; Nezri, E. [Pole de l' Etoile Site de Chateau-Gombert, LAM-Laboratoire d' Astrophysique de Marseille (France); Belhorma, B. [National Center for Energy Sciences and Nuclear Techniques, Rabat (Morocco); Biagi, S.; Coniglione, R.; Distefano, C.; Piattelli, P.; Riccobene, G.; Sapienza, P.; Trovato, A. [INFN-Laboratori Nazionali del Sud (LNS), Catania (Italy); Bormuth, R.; Jong, M. de; Samtleben, D.F.E. [Nikhef, Amsterdam (Netherlands); Universiteit Leiden, Huygens-Kamerlingh Onnes Laboratorium, Leiden (Netherlands); Bouwhuis, M.C.; Heijboer, A.J.; Jongen, M.; Michael, T. [Nikhef, Amsterdam (Netherlands); Branzas, H.; Caramete, L.; Pavalas, G.E.; Popa, V. [Institute for Space Science, Bucharest (Romania); Bruijn, R.; Melis, K. [Nikhef, Amsterdam (Netherlands); Universiteit van Amsterdam, Instituut voor Hoge-Energie Fysica, Amsterdam (Netherlands); Capone, A.; Di Palma, I.; Perrina, C.; Vizzoca, A. [INFN-Sezione di Roma, Rome (Italy); Dipartimento di Fisica dell' Universita La Sapienza, Rome (Italy); Celli, S. [INFN-Sezione di Roma, Rome (Italy); Dipartimento di Fisica dell' Universita La Sapienza, Rome (Italy); Gran Sasso Science Institute, L' Aquila (Italy); Cherkaoui El Moursli, R.; El Khayati, N.; Ettahiri, A.; Fassi, F.; Tayalati, Y. [University Mohammed V, Faculty of Sciences, Rabat (Morocco); Chiarusi, T. [INFN-Sezione di Bologna, Bologna (Italy); Circella, M.; Sanchez-Losa, A. [INFN-Sezione di Bari, Bari (Italy); Coleiro, A. [Univ Paris Diderot, CNRS/IN2P3, CEA/Irfu, Obs de Paris, Sorbonne Paris Cite, APC, Paris (France); IFIC-Instituto de Fisica Corpuscular (CSIC-Universitat de Valencia), Paterna, Valencia (Spain); Diaz, A.F. [University of Granada, Department of Computer Architecture and Technology/CITIC, Granada (Spain); Deschamps, A.; Hello, Y. [Geoazur, UCA, CNRS, IRD, Observatoire de la Cote d' Azur, Sophia Antipolis (France); De Bonis, G. [Dipartimento di Fisica dell' Universita La Sapienza, Rome (Italy); Domi, A.; Hugon, C.; Sanguineti, M.; Taiuti, M. [INFN-Sezione di Genova, Genoa (Italy); Dipartimento di Fisica dell' Universita, Genoa (Italy); Donzaud, C. [Univ Paris Diderot, CNRS/IN2P3, CEA/Irfu, Obs de Paris, Sorbonne Paris Cite, APC, Paris (France); Universite Paris-Sud, Orsay (France); El Bojaddaini, I.; Moussa, A. [University Mohammed I, Laboratory of Physics of Matter and Radiations, Oujda (Morocco); Elsaesser, D.; Kadler, M.; Kreter, M. [Institut fuer Theoretische Physik und Astrophysik, Universitaet Wuerzburg, Wuerzburg (Germany); Fusco, L.A.; Margiotta, A.; Pellegrino, C.; Spurio, M.; Versari, F. [INFN-Sezione di Bologna, Bologna (Italy); Dipartimento di Fisica e Astronomia dell' Universita, Bologna (Italy); Gay, P. [Univ Paris Diderot, CNRS/IN2P3, CEA/Irfu, Obs de Paris, Sorbonne Paris Cite, APC, Paris (France); Clermont Universite, Universite Blaise Pascal, Laboratoire de Physique Corpusculaire, CNRS/IN2P3, Clermont-Ferrand (France); Giordano, V. [INFN-Sezione di Catania, Catania (Italy); Glotin, H. [LSIS, Aix Marseille Universite CNRS ENSAM LSIS UMR 7296, Marseille (France); Universite de Toulon CNRS LSIS UMR 7296, La Garde (FR); Institut Universitaire de France, Paris (FR); Haren, H. van [Utrecht University, Royal Netherlands Institute for Sea Research (NIOZ), ' t Horntje (Texel) (NL); Kouchner, A.; Van Elewyck, V. [Univ Paris Diderot, CNRS/IN2P3, CEA/Irfu, Obs de Paris, Sorbonne Paris Cite, APC, Paris (FR); Institut Universitaire de France, Paris (FR); Kreykenbohm, I.; Wilms, J. [Universitaet Erlangen-Nuernberg, Dr. Remeis-Sternwarte and ECAP, Bamberg (DE); Kulikovskiy, V. [Aix Marseille Univ., CNRS/IN2P3, CPPM, Marseille (FR); Moscow State University, Skobeltsyn Institute of Nuclear Physics, Moscow (RU); Lefevre, D. [Aix-Marseille University, Mediterranean Institute of Oceanography (MIO), Marseille (FR); Universite du Sud Toulon-Var, CNRS-INSU/IRD UM 110, La Garde (FR); Leonora, E. [INFN-Sezione di Catania, Catania (IT); Dipartimento di Fisica e Astronomia dell' Universita, Catania (IT); Loucatos, S.; Vallage, B. [Univ Paris Diderot, CNRS/IN2P3, CEA/Irfu, Obs de Paris, Sorbonne Paris Cite, APC, Paris (FR); Direction des Sciences de la Matiere-Institut de Recherche sur les Lois Fondamentales de l' Univers-Service de Physique des Particules, CEA Saclay, Gif-sur-Yvette (FR); Marinelli, A. [INFN-Sezione di Pisa, Pisa (IT); Dipartimento di Fisica dell' Universita, Pisa (IT); Mele, R.; Vivolo, D. [INFN-Sezione di Napoli, Naples (IT); Dipartimento di Fisica dell' Universita Federico II di Napoli, Naples (IT); Migliozzi, P. [INFN-Sezione di Napoli, Naples (IT); Navas, S. [University of Granada, Dept. de Fisica Teorica y del Cosmos y C.A.F.P.E., Granada (ES); Organokov, M.; Pradier, T. [Universite de Strasbourg, CNRS, Strasbourg (FR); Schuessler, F.; Stolarczyk, T. [Direction des Sciences de la Matiere-Institut de Recherche sur les Lois Fondamentales de l' Univers-Service de Physique des Particules, CEA Saclay, Gif-sur-Yvette (FR); Collaboration: The ANTARES Collaboration
2017-12-15
Advanced LIGO detected a significant gravitational wave signal (GW170104) originating from the coalescence of two black holes during the second observation run on January 4th, 2017. An all-sky high-energy neutrino follow-up search has been made using data from the Antares neutrino telescope, including both upgoing and downgoing events in two separate analyses. No neutrino candidates were found within ±500 s around the GW event time nor any time clustering of events over an extended time window of ±3 months. The non-detection is used to constrain isotropic-equivalent high-energy neutrino emission from GW170104 to less than ∝ 1.2 x 10{sup 55} erg for a E{sup -2} spectrum. This constraint is valid in the energy range corresponding to the 5-95% quantiles of the neutrino flux [3.2 TeV; 3.6 PeV], if the GW emitter was below the Antares horizon at the alert time. (orig.)
Aartsen, M.G.; Ackermann, M.; Adams, J.
2014-01-01
We report the results of a multimessenger search for coincident signals from the LIGO and Virgo gravitational-wave observatories and the partially completed IceCube high-energy neutrino detector, including periods of joint operation between 2007–2010. These include parts of the 2005–2007 run...... and the 2009–2010 run for LIGO-Virgo, and IceCube’s observation periods with 22, 59 and 79 strings. We find no significant coincident events, and use the search results to derive upper limits on the rate of joint sources for a range of source emission parameters. For the optimistic assumption of gravitational-wave...... waves and neutrinos will aid discovery in the advanced gravitational-wave detector era....
Mey, Antonia S. J. S.; Jiménez, Jordi Juárez; Michel, Julien
2018-01-01
The Drug Design Data Resource (D3R) consortium organises blinded challenges to address the latest advances in computational methods for ligand pose prediction, affinity ranking, and free energy calculations. Within the context of the second D3R Grand Challenge several blinded binding free energies predictions were made for two congeneric series of Farsenoid X Receptor (FXR) inhibitors with a semi-automated alchemical free energy calculation workflow featuring FESetup and SOMD software tools. Reasonable performance was observed in retrospective analyses of literature datasets. Nevertheless, blinded predictions on the full D3R datasets were poor due to difficulties encountered with the ranking of compounds that vary in their net-charge. Performance increased for predictions that were restricted to subsets of compounds carrying the same net-charge. Disclosure of X-ray crystallography derived binding modes maintained or improved the correlation with experiment in a subsequent rounds of predictions. The best performing protocols on D3R set1 and set2 were comparable or superior to predictions made on the basis of analysis of literature structure activity relationships (SAR)s only, and comparable or slightly inferior, to the best submissions from other groups.
Probing Positron Gravitation at HERA
Gharibyan, Vahagn
2015-07-01
An equality of particle and antiparticle gravitational interactions holds in general relativity and is supported by indirect observations. Here I develop a method based on high energy Compton scattering to measure the gravitational interaction of accelerated charged particles. Within that formalism the Compton spectra measured at HERA rule out the positron's anti-gravity and hint for a positron's 1.3(0.2)% weaker coupling to the gravitational field relative to an electron.
Probing Positron Gravitation at HERA
Gharibyan, Vahagn
2015-07-15
An equality of particle and antiparticle gravitational interactions holds in general relativity and is supported by indirect observations. Here I develop a method based on high energy Compton scattering to measure the gravitational interaction of accelerated charged particles. Within that formalism the Compton spectra measured at HERA rule out the positron's anti-gravity and hint for a positron's 1.3(0.2)% weaker coupling to the gravitational field relative to an electron.
The 'gravitating' tensor in the dualistic theory
Mahanta, M.N.
1989-01-01
The exact microscopic system of Einstein-type field equations of the dualistic gravitation theory is investigated as well as an analysis of the modified energy-momentum tensor or so called 'gravitating' tensor is presented
Dolenc, Jožica; Oostenbrink, Chris; Koller, Jože; van Gunsteren, Wilfred F.
2005-01-01
Molecular dynamics simulations have been performed on netropsin in two different charge states and on distamycin binding to the minor groove of the DNA duplex d(CGCGAAAAACGCG)·d(CGCGTTTTTCGCG). The relative free energy of binding of the two non-covalently interacting ligands was calculated using the thermodynamic integration method and reflects the experimental result. From 2 ns simulations of the ligands free in solution and when bound to DNA, the mobility and the hydrogen-bonding patterns of the ligands were studied, as well as their hydration. It is shown that even though distamycin is less hydrated than netropsin, the loss of ligand–solvent interactions is very similar for both ligands. The relative mobilities of the ligands in their bound and free forms indicate a larger entropic penalty for distamycin when binding to the minor groove compared with netropsin, partially explaining the lower binding affinity of the distamycin molecule. The detailed structural and energetic insights obtained from the molecular dynamics simulations allow for a better understanding of the factors determining ligand–DNA binding. PMID:15687382
Dolenc, Jozica; Oostenbrink, Chris; Koller, Joze; van Gunsteren, Wilfred F
2005-01-01
Molecular dynamics simulations have been performed on netropsin in two different charge states and on distamycin binding to the minor groove of the DNA duplex d(CGCGAAAAACGCG).d(CGCGTTTTTCGCG). The relative free energy of binding of the two non-covalently interacting ligands was calculated using the thermodynamic integration method and reflects the experimental result. From 2 ns simulations of the ligands free in solution and when bound to DNA, the mobility and the hydrogen-bonding patterns of the ligands were studied, as well as their hydration. It is shown that even though distamycin is less hydrated than netropsin, the loss of ligand-solvent interactions is very similar for both ligands. The relative mobilities of the ligands in their bound and free forms indicate a larger entropic penalty for distamycin when binding to the minor groove compared with netropsin, partially explaining the lower binding affinity of the distamycin molecule. The detailed structural and energetic insights obtained from the molecular dynamics simulations allow for a better understanding of the factors determining ligand-DNA binding.
Blackburn, L.; Camp, J. [NASA/Goddard Space Flight Center, Greenbelt, MD (United States); Briggs, M. S.; Connaughton, V.; Jenke, P. [University of Alabama in Huntsville, Huntsville, AL (United States); Christensen, N. [Carleton College, Northfield, MN (United States); Remillard, R. A. [Massachussetts Institute of Technology, Cambridge, MA (United States); Veitch, J. [University of Birmingham, Birmingham (United Kingdom)
2015-03-15
We present two different search methods for electromagnetic counterparts to gravitational-wave (GW) events from ground-based detectors using archival NASA high-energy data from the Fermi Gamma-ray Burst Monitor (GBM) and RXTE All-sky Monitor (ASM) instruments. To demonstrate the methods, we use a limited number of representative GW background noise events produced by a search for binary neutron star coalescence over the last two months of the LIGO-Virgo S6/VSR3 joint science run. Time and sky location provided by the GW data trigger a targeted search in the high-energy photon data. We use two custom pipelines: one to search for prompt gamma-ray counterparts in GBM, and the other to search for a variety of X-ray afterglow model signals in ASM. We measure the efficiency of the joint pipelines to weak gamma-ray burst counterparts, and a family of model X-ray afterglows. By requiring a detectable signal in either electromagnetic instrument coincident with a GW event, we are able to reject a large majority of GW candidates. This reduces the signal-to-noise ratio of the loudest surviving GW background event by around 15–20%.
Soares-Santos, M.; Kessler, R.; Burger, E.; Annis, J.; Brout, D.; Buckley-Geer, E.; Chen, H.; Cowperthwaite, P. S.; Diehl, H.T.; Doctor, Z.;
2016-01-01
We report the results of a deep search for an optical counterpart to the gravitational wave (GW) event GW150914, the first trigger from the Advanced LIGO GW detectors. We used the Dark Energy Camera (DECam) to image a 102 deg(exp 2) area, corresponding to 38% of the initial trigger high-probability sky region and to 11% of the revised high-probability region. We observed in the i and z bands at 4-5, 7, and 24 days after the trigger. The median 5(sigma) point-source limiting magnitudes of our search images are i = 22.5 and z = 21.8 mag. We processed the images through a difference-imaging pipeline using templates from pre-existing Dark Energy Survey data and publicly available DECam data. Due to missing template observations and other losses, our effective search area subtends 40 deg(exp 2), corresponding to a 12% total probability in the initial map and 3% in the final map. In this area, we search for objects that decline significantly between days 4-5 and day 7, and are undetectable by day 24, finding none to typical magnitude limits of i = 21.5, 21.1, 20.1 for object colors (i-z)= 1, 0, -1, respectively. Our search demonstrates the feasibility of a dedicated search program with DECam and bodes well for future research in this emerging field.
High-Energy Electromagnetic Offline Follow-Up of Ligo-Virgo Gravitational-Wave Binary Coalescence Candidate Events
Blackburn, L.; Briggs, M. S.; Camp, J.; Christensen, N.; Connaughton, V.; Jenke, P.; Remillard, R. A.; Veitch, J.
2015-01-01
We present two different search methods for electromagnetic counterparts to gravitational-wave (GW) events from ground-based detectors using archival NASA high-energy data from the Fermi Gamma-ray Burst Monitor (GBM) and RXTE All-sky Monitor (ASM) instruments. To demonstrate the methods, we use a limited number of representative GW background noise events produced by a search for binary neutron star coalescence over the last two months of the LIGO-Virgo S6/VSR3 joint science run. Time and sky location provided by the GW data trigger a targeted search in the high-energy photon data. We use two custom pipelines: one to search for prompt gamma-ray counterparts in GBM, and the other to search for a variety of X-ray afterglow model signals in ASM. We measure the efficiency of the joint pipelines to weak gamma-ray burst counterparts, and a family of model X-ray afterglows. By requiring a detectable signal in either electromagnetic instrument coincident with a GW event, we are able to reject a large majority of GW candidates. This reduces the signal-to-noise ratio of the loudest surviving GW background event by around 15-20 percent.
Exciton binding energy in GaAsBiN spherical quantum dot heterostructures
Das, Subhasis; Dhar, S.
2017-03-01
The ground state exciton binding energies (EBE) of heavy hole excitons in GaAs1-x-yBixNy - GaAs spherical quantum dots (QD) are calculated using a variational approach under 1s hydrogenic wavefunctions within the framework of effective mass approximation. Both the nitrogen and the bismuth content in the material are found to affect the binding energy, in particular for larger nitrogen content and lower dot radii. Calculations also show that the ground state exciton binding energies of heavy holes increase more at smaller dot sizes as compared to that for the light hole excitons.
Gravitationally confined relativistic neutrinos
Vayenas, C. G.; Fokas, A. S.; Grigoriou, D.
2017-09-01
Combining special relativity, the equivalence principle, and Newton’s universal gravitational law with gravitational rather than rest masses, one finds that gravitational interactions between relativistic neutrinos with kinetic energies above 50 MeV are very strong and can lead to the formation of gravitationally confined composite structures with the mass and other properties of hadrons. One may model such structures by considering three neutrinos moving symmetrically on a circular orbit under the influence of their gravitational attraction, and by assuming quantization of their angular momentum, as in the Bohr model of the H atom. The model contains no adjustable parameters and its solution, using a neutrino rest mass of 0.05 eV/c2, leads to composite state radii close to 1 fm and composite state masses close to 1 GeV/c2. Similar models of relativistic rotating electron - neutrino pairs give a mass of 81 GeV/c2, close to that of W bosons. This novel mechanism of generating mass suggests that the Higgs mass generation mechanism can be modeled as a latent gravitational field which gets activated by relativistic neutrinos.
Dark matter, dark energy, gravitational lensing and the formation of structure in the universe
Bernardeau, Francis
2003-01-01
The large-scale structure of the universe and its statistical properties can reveal many aspects of the physics of the early universe as well as of its matter content during the cosmic history. Numerous observations, based to a large extent on large-scale structure data, have given us a concordant picture of the energy and matter content in the universe. In view of these results the existence of dark matter has been firmly established although it still evades attempts at direct detection. An even more challenging puzzle is, however, yet to be explained. Indeed the model suggested by the observations is only viable with the presence of a 'dark energy', an ethereal energy associated with the cosmological vacuum, that would represent about two-thirds of the total energy density of the universe. Although strongly indicated by observations, the existence of this component is nonetheless very uncomfortable from a high-energy physics point of view. Its interpretation is a matter of far reaching debates. Indeed, the phenomenological manifestation of this component can be viewed as a geometrical property of large-scale gravity, or as the energy associated with the quantum field vacuum, or else as the manifestation of a new sort of cosmic fluid that would fill space and remain unclustered. Low redshift detailed examinations of the geometrical or clustering properties of the universe should in all cases help clarify the true nature of the dark energy. We present methods that can be used in the future for exploring the low redshift physical properties of the universe. Particular emphasis will be placed on the use of large-scale structure surveys and more specifically on weak lensing surveys that promise to be extremely powerful in exploring the large-scale mass distribution in the universe
Binding free energy analysis of protein-protein docking model structures by evERdock.
Takemura, Kazuhiro; Matubayasi, Nobuyuki; Kitao, Akio
2018-03-14
To aid the evaluation of protein-protein complex model structures generated by protein docking prediction (decoys), we previously developed a method to calculate the binding free energies for complexes. The method combines a short (2 ns) all-atom molecular dynamics simulation with explicit solvent and solution theory in the energy representation (ER). We showed that this method successfully selected structures similar to the native complex structure (near-native decoys) as the lowest binding free energy structures. In our current work, we applied this method (evERdock) to 100 or 300 model structures of four protein-protein complexes. The crystal structures and the near-native decoys showed the lowest binding free energy of all the examined structures, indicating that evERdock can successfully evaluate decoys. Several decoys that show low interface root-mean-square distance but relatively high binding free energy were also identified. Analysis of the fraction of native contacts, hydrogen bonds, and salt bridges at the protein-protein interface indicated that these decoys were insufficiently optimized at the interface. After optimizing the interactions around the interface by including interfacial water molecules, the binding free energies of these decoys were improved. We also investigated the effect of solute entropy on binding free energy and found that consideration of the entropy term does not necessarily improve the evaluations of decoys using the normal model analysis for entropy calculation.
Effect of magnetic field on the impurity binding energy of the excited ...
The effect of external magnetic field on the excited state energies in a spherical quantum dot was studied. The impurity energy and binding energy were calculated using the variational method within the effective mass approximation and finite barrier potential. The results showed that by increasing the magnetic field, the ...
Effect of magnetic field on the impurity binding energy of the excited ...
Abstract. The effect of external magnetic field on the excited state energies in a spher- ical quantum dot was studied. The impurity energy and binding energy were calculated using the variational method within the effective mass approximation and finite barrier potential. The results showed that by increasing the magnetic ...
Gravitational waves from gravitational collapse
Fryer, Christopher L [Los Alamos National Laboratory; New, Kimberly C [Los Alamos National Laboratory
2008-01-01
Gravitational wave emission from stellar collapse has been studied for nearly four decades. Current state-of-the-art numerical investigations of collapse include those that use progenitors with more realistic angular momentum profiles, properly treat microphysics issues, account for general relativity, and examine non-axisymmetric effects in three dimensions. Such simulations predict that gravitational waves from various phenomena associated with gravitational collapse could be detectable with ground-based and space-based interferometric observatories. This review covers the entire range of stellar collapse sources of gravitational waves: from the accretion induced collapse of a white dwarf through the collapse down to neutron stars or black holes of massive stars to the collapse of supermassive stars.
Gravitational Waves from Gravitational Collapse
Chris L. Fryer
2011-01-01
Full Text Available Gravitational-wave emission from stellar collapse has been studied for nearly four decades. Current state-of-the-art numerical investigations of collapse include those that use progenitors with more realistic angular momentum profiles, properly treat microphysics issues, account for general relativity, and examine non-axisymmetric effects in three dimensions. Such simulations predict that gravitational waves from various phenomena associated with gravitational collapse could be detectable with ground-based and space-based interferometric observatories. This review covers the entire range of stellar collapse sources of gravitational waves: from the accretion-induced collapse of a white dwarf through the collapse down to neutron stars or black holes of massive stars to the collapse of supermassive stars.
Gravitational Waves from Gravitational Collapse.
Fryer, Chris L; New, Kimberly C B
2011-01-01
Gravitational-wave emission from stellar collapse has been studied for nearly four decades. Current state-of-the-art numerical investigations of collapse include those that use progenitors with more realistic angular momentum profiles, properly treat microphysics issues, account for general relativity, and examine non-axisymmetric effects in three dimensions. Such simulations predict that gravitational waves from various phenomena associated with gravitational collapse could be detectable with ground-based and space-based interferometric observatories. This review covers the entire range of stellar collapse sources of gravitational waves: from the accretion-induced collapse of a white dwarf through the collapse down to neutron stars or black holes of massive stars to the collapse of supermassive stars. Supplementary material is available for this article at 10.12942/lrr-2011-1.
On the gravitational radiation formula
Schaefer, G.; Dehnen, H.
1980-01-01
For electromagnetically as well as gravitationally bound quantum mechanical many-body systems the coefficients of absorption and induced emission of gravitational radiation are calculated in the first-order approximation. The results are extended subsequently to systems with arbitrary non-Coulomb-like two-particle interaction potentials;it is shown explicitly that in all cases the perturbation of the binding potentials of the bound systems by the incident gravitational wave field itself must be taken into account. With the help of the thermodynamic equilibrium of gravitational radiation and quantised matter, the coefficients for spontaneous emission of gravitational radiation are derived and the gravitational radiation formula for emission of gravitational quadrupole radiation by bound quantum mechanical many-body systems is given. According to the correspondence principle the present result is completely identical with the well known classical radiation formula, by which recent criticism against this formula is refuted. Finally the quantum mechanical absorption cross section for gravitational quadrupole radiation is deduced and compared with the corresponding classical expressions. As a special example the vibrating two-mass quadrupole is treated explicitly. (author)
Systematic studies of binding energy dependence of neutron-proton momentum correlation function
Wei, Y B; Ma, Y G; Shen, W Q; Ma, G L; Wang, K; Cai, X Z; Zhong, C; Guo, W; Chen, J G; Fang, D Q; Tian, W D; Zhou, X F
2004-01-01
Hanbury Brown-Twiss (HBT) results of the neutron-proton correlation function have been systematically investigated for a series of nuclear reactions with light projectiles with the help of the isospin-dependent quantum molecular dynamics model. The relationship between the binding energy per nucleon of the projectiles and the strength of the neutron-proton HBT at small relative momentum has been obtained. Results show that neutron-proton HBT results are sensitive to the binding energy per nucleon
Lin, Shu; Shuryak, Edward
2008-01-01
The equilibration of matter and onset of hydrodynamics can be understood in the AdS/CFT context as a gravitational collapse process, in which 'collision debris' create a horizon. In this paper we consider the simplest geometry possible, a flat shell (or membrane) falling in the holographic direction toward the horizon. The metric is a combination of two well-known solutions: thermal AdS above the shell and pure AdS below, while motion of the shell is given by the Israel junction condition. Furthermore, when the shell motion can be considered slow, we were able to solve for two-point functions of all boundary stress tensors and found that an observer on the boundary sees a very peculiar quasiequilibrium: while the average stress tensor μν> contains the equilibrium plasma energy and pressure at all times, the spectral densities of the correlators (related with occupation probabilities of the modes) reveal additional oscillating terms absent in equilibrium. This is explained by the echo phenomenon, a partial return of the field coherence at certain echo times.
SAAMBE: Webserver to Predict the Charge of Binding Free Energy Caused by Amino Acids Mutations.
Petukh, Marharyta; Dai, Luogeng; Alexov, Emil
2016-04-12
Predicting the effect of amino acid substitutions on protein-protein affinity (typically evaluated via the change of protein binding free energy) is important for both understanding the disease-causing mechanism of missense mutations and guiding protein engineering. In addition, researchers are also interested in understanding which energy components are mostly affected by the mutation and how the mutation affects the overall structure of the corresponding protein. Here we report a webserver, the Single Amino Acid Mutation based change in Binding free Energy (SAAMBE) webserver, which addresses the demand for tools for predicting the change of protein binding free energy. SAAMBE is an easy to use webserver, which only requires that a coordinate file be inputted and the user is provided with various, but easy to navigate, options. The user specifies the mutation position, wild type residue and type of mutation to be made. The server predicts the binding free energy change, the changes of the corresponding energy components and provides the energy minimized 3D structure of the wild type and mutant proteins for download. The SAAMBE protocol performance was tested by benchmarking the predictions against over 1300 experimentally determined changes of binding free energy and a Pearson correlation coefficient of 0.62 was obtained. How the predictions can be used for discriminating disease-causing from harmless mutations is discussed. The webserver can be accessed via http://compbio.clemson.edu/saambe_webserver/.
Ion Binding Energies Determining Functional Transport of ClC Proteins
Yu, Tao; Guo, Xu; Zou, Xian-Wu; Sang, Jian-Ping
2014-06-01
The ClC-type proteins, a large family of chloride transport proteins ubiquitously expressed in biological organisms, have been extensively studied for decades. Biological function of ClC proteins can be reflected by analyzing the binding situation of Cl- ions. We investigate ion binding properties of ClC-ec1 protein with the atomic molecular dynamics simulation approach. The calculated electrostatic binding energy results indicate that Cl- at the central binding site Scen has more binding stability than the internal binding site Sint. Quantitative comparison between the latest experimental heat release data isothermal titration calorimetry (ITC) and our calculated results demonstrates that chloride ions prefer to bind at Scen than Sint in the wild-type ClC-ec1 structure and prefer to bind at Sext and Scen than Sint in mutant E148A/E148Q structures. Even though the chloride ions make less contribution to heat release when binding to Sint and are relatively unstable in the Cl- pathway, they are still part contributors for the Cl- functional transport. This work provides a guide rule to estimate the importance of Cl- at the binding sites and how chloride ions have influences on the function of ClC proteins.
Glitches and gravitational waves
A M Srivastava
2017-10-09
Oct 9, 2017 ... We also discuss gravitational wave production due to rapidly changing ... efficient source of energy loss during the cooling of the neutron star. ..... [3] U S Gupta, R K Mohapatra, A M Srivastava and V K. Tiwari, Phys. Rev. D 82 ...
Extragalactic Gravitational Collapse
Rees, Martin J.
After some introductory "numerology", routes towards black hole formation are briefly reviewed; some properties of black holes relevant to theories for active galactic nuclei are then described. Applications are considered to specific models for energy generation and the production of relativistic beams. The paper concludes with a discussion of extragalactic sources of gravitational waves.
Dodelson, Scott
2017-01-01
Gravitational lensing is a consequence of general relativity, where the gravitational force due to a massive object bends the paths of light originating from distant objects lying behind it. Using very little general relativity and no higher level mathematics, this text presents the basics of gravitational lensing, focusing on the equations needed to understand the phenomena. It then applies them to a diverse set of topics, including multiply imaged objects, time delays, extrasolar planets, microlensing, cluster masses, galaxy shape measurements, cosmic shear, and lensing of the cosmic microwave background. This approach allows undergraduate students and others to get quickly up to speed on the basics and the important issues. The text will be especially relevant as large surveys such as LSST and Euclid begin to dominate the astronomical landscape. Designed for a one semester course, it is accessible to anyone with two years of undergraduate physics background.
Gravitational potential energy of a disk-sphere pair of galaxies
Ballabh, G.M.
1975-01-01
Algebraic expressions are obtained for the interaction potential energy of a pair of galaxies in which one is disk shaped and the other spherical. The density distribution in the disk galaxy is represented by a polynomial in ascending powers of the distance from the centre of the disk while the density distribution in the spherical galaxy is represented by the superposition of spherical polytropes of integral indices. The basic functions required for obtaining the interaction potential energy of a coplanar disk-sphere pair of galaxies are tabulated. The forces of attraction between a coplanar disk-sphere pair of galaxies are shown graphically for two density models of disk and spherical galaxies. An overlapping coplanar disk-sphere pair of galaxies attract just like two mass-points at a certain separation, rsub(c), of their centres. The force of attraction is less than that of two mass-points having masses equal to the masses of the two galaxies, if the separation of the centres is less than rsub(c), and greater if the separation is greater than rsub(c). For a typical coplanar disk-sphere pair of galaxies (the density of the disk is represented by Model II and of the sphere by a polytropic index n=4) of equal radii, the following is noted. At a separation of 0.79 R, R being the common radius of the two galaxies, the force of attraction between the pair is the same as if the entire mass of each galaxy is concentrated at its centre. The mass-point model for the two galaxies will overestimate the force of attraction by more than a factor of 10 if the separation is less than 0.36 R. For separation greater than the radii of the galaxies the mass-point model will underestimate the force but the departure in this case is less than 33%. (Auth.)
Di Fresco, L.; Traverso, A.
2014-01-01
Highlights: • We investigate an innovative wave energy converter. • We study a robust technology derived from wind power sector. • We increased the performance of a drag type rotor exploiting the motion of ocean waves and a simple flat plate component. • We proved the working principle with a numerical model first and with experimental test in wave flume later. • We aim to obtain a robust large energy harvester able to operate in mild energy sea and with an extended operating range. - Abstract: The conversion of ocean wave power into sustainable electrical power represents a major opportunity to Nations endowed with such a kind of resource. At the present time the most of the technological innovations aiming at converting such resources are at early stage of development, with only a handful of devices close to be at the commercial demonstration stage. The Seaspoon device, thought as a large energy harvester, catches the kinetic energy of ocean waves with promising conversion efficiency, and robust technology, according to specific “wave-motion climate”. University of Genoa aims to develop a prototype to be deployed in medium average energy content seas (i.e. Mediterranean or Eastern Asia seas). This paper presents the first simulation and experimental results carried out on a reduced scale proof-of-concept model tested in the laboratory wave flume
Kalescky, Robert; Kraka, Elfi; Cremer, Dieter
2014-02-01
The formic acid dimer in its C2h-symmetrical cyclic form is stabilized by two equivalent H-bonds. The currently accepted interaction energy is 18.75 kcal/mol whereas the experimental binding energy D0 value is only 14.22 ±0.12 kcal/mol [F. Kollipost, R. W. Larsen, A. V. Domanskaya, M. Nörenberg, and M. A. Suhm, J. Chem. Phys. 136, 151101 (2012)]. Calculation of the binding energies De and D0 at the CCSD(T) (Coupled Cluster with Single and Double excitations and perturbative Triple excitations)/CBS (Complete Basis Set) level of theory, utilizing CCSD(T)/CBS geometries and the frequencies of the dimer and monomer, reveals that there is a 3.2 kcal/mol difference between interaction energy and binding energy De, which results from (i) not relaxing the geometry of the monomers upon dissociation of the dimer and (ii) approximating CCSD(T) correlation effects with MP2. The most accurate CCSD(T)/CBS values obtained in this work are De = 15.55 and D0 = 14.32 kcal/mol where the latter binding energy differs from the experimental value by 0.1 kcal/mol. The necessity of employing augmented VQZ and VPZ calculations and relaxing monomer geometries of H-bonded complexes upon dissociation to obtain reliable binding energies is emphasized.
Kelly, Bernard J.
2010-01-01
Einstein's General Theory of Relativity is our best classical description of gravity, and informs modern astronomy and astrophysics at all scales: stellar, galactic, and cosmological. Among its surprising predictions is the existence of gravitational waves -- ripples in space-time that carry energy and momentum away from strongly interacting gravitating sources. In my talk, I will give an overview of the properties of this radiation, recent breakthroughs in computational physics allowing us to calculate the waveforms from galactic mergers, and the prospect of direct observation with interferometric detectors such as LIGO and LISA.
Schäfer, G.; Schutz, B.
1996-01-01
Gravity is truly universal. It is the force that pulls us to the Earth, that keeps the planets and moons in their orbits, and that causes the tides on the Earth to ebb and flow. It even keeps the Sun shining. Yet on a laboratory scale gravity is extremely weak. The Coulomb force between two protons is 1039 times stronger than the gravitational force between them. Moreover, Newton's gravitational constant is the least accurately known of the fundamental constants: it has been measured to 1 par...
Role of Electrostatics in Protein-RNA Binding: The Global vs the Local Energy Landscape.
Ghaemi, Zhaleh; Guzman, Irisbel; Gnutt, David; Luthey-Schulten, Zaida; Gruebele, Martin
2017-09-14
U1A protein-stem loop 2 RNA association is a basic step in the assembly of the spliceosomal U1 small nuclear ribonucleoprotein. Long-range electrostatic interactions due to the positive charge of U1A are thought to provide high binding affinity for the negatively charged RNA. Short range interactions, such as hydrogen bonds and contacts between RNA bases and protein side chains, favor a specific binding site. Here, we propose that electrostatic interactions are as important as local contacts in biasing the protein-RNA energy landscape toward a specific binding site. We show by using molecular dynamics simulations that deletion of two long-range electrostatic interactions (K22Q and K50Q) leads to mutant-specific alternative RNA bound states. One of these states preserves short-range interactions with aromatic residues in the original binding site, while the other one does not. We test the computational prediction with experimental temperature-jump kinetics using a tryptophan probe in the U1A-RNA binding site. The two mutants show the distinct predicted kinetic behaviors. Thus, the stem loop 2 RNA has multiple binding sites on a rough RNA-protein binding landscape. We speculate that the rough protein-RNA binding landscape, when biased to different local minima by electrostatics, could be one way that protein-RNA interactions evolve toward new binding sites and novel function.
Gravitational states of antihydrogen near material surface
Voronin, Alexei Yu., E-mail: dr.a.voronin@gmail.com [P.N. Lebedev Physical Institute (Russian Federation); Froelich, Piotr [Uppsala University, Department of Quantum Chemistry (Sweden); Nesvizhevsky, Valery V. [Institut Laue-Langevin (ILL) (France)
2012-12-15
We present a theoretical study of the motion of antihydrogen atoms in the Earth's gravitational field near a material surface. We predict the existence of long-living quasistationary states of antihydrogen in a superposition of the gravitational and Casimir-van der Waals potentials of the surface. We suggest an interferometric method of measuring the energy difference between such gravitational states, hence the gravitational mass of antihydrogen.
Rahvar, Sohrab
2018-05-01
In this work, we study the interaction of the electromagnetic wave (EW) from a distant quasar with the gravitational wave (GW) sourced by the binary stars. While in the regime of geometric optics, the light bending due to this interaction is negligible, we show that the phase shifting on the wavefront of an EW can produce the diffraction pattern on the observer plane. The diffraction of the light (with the wavelength of λe) by the gravitational wave playing the role of gravitational grating (with the wavelength of λg) has the diffraction angle of Δβ ˜ λe/λg. The relative motion of the observer, the source of gravitational wave and the quasar results in a relative motion of the observer through the interference pattern on the observer plane. The consequence of this fringe crossing is the modulation in the light curve of a quasar with the period of few hours in the microwave wavelength. The optical depth for the observation of this phenomenon for a Quasar with the multiple images strongly lensed by a galaxy where the light trajectory of some of the images crosses the lensing galaxy is τ ≃ 0.2. By shifting the time-delay of the light curves of the multiple images in a strong lensed quasar and removing the intrinsic variations of a quasar, our desired signals, as a new method for detection of GWs can be detected.
Contribution of charge symmetry breaking interactions in binding energy difference of mirror nuclei
Asghari, M.
2006-01-01
Nolen-Schiffer Anomaly in mirror nuclei due to the NN interactions with isospin mixing between T=0 and T=1 mesons of the same spin and parity are investigated. With the computation of coulomb energy along with the charge symmetry breaking effects provide a reasonably accurate description of binding energy differences between 39 Ca- 39 K , 41 Sc- 41 Ca mirror nuclei
Hypernuclear interactions and the binding energies of and hypernuclei
Bodmer, A.R.; Usmani, Q.N.
1988-01-01
By use of variational calculations a reasonable hadronic description is obtained of the s-shell hypernuclei, of /sub /ZBe, and of the well depth, with N forces which are consistent with p scattering and which are quite strongly spin-dependent, with reasonable TPE NN forces with strongly repulsive dispersive-type NN forces. For the latter we also consider a spin-dependent version which is somewhat favored by our analysis. /sub /ZBe is treated as a 2ed + system and is significantly overbound, approx. =1 MeV, if only ed ed and ed potentials are used. An ed ed potential obtained from the NN forces nicely accounts for this overbinding. The hypernuclei /sub /WHe and /sub / Be are treated as ed + 2 and 2ed + 2 systems. Use of the /sub / Be event gives approx. =1.5 MeV too little binding for /sub /WHe. The S0 potential obtained from /sub / Be is quite strongly attractive, comparable to the N and also to the NN potential without OPE. 18 refs.
Polaron binding energy and effective mass in the GaAs film
Wu Zhenhua; Yan Liangxing; Tian Qiang; Li Hua; Liu Bingcan
2012-01-01
The binding energy and effective mass of a polaron in a GaAs film deposited on the Al 0.3 Ga 0.7 As substrate are studied theoretically by using the fractional-dimensional space approach. Our calculations show that the polaron binding energy and mass shift decrease monotonously with increasing the film thickness. For the film thicknesses with L w ≤ 70Å and the substrate thicknesses with L b ≤ 200Å, the different values of the substrate thickness influence the polaron binding energy and mass shift in the GaAs film. The polaron binding energy and mass shift increase monotonously with increasing the substrate thickness. For the film thickness with L w ≥ 70Å or the substrate thicknesses with L b ≤ 200Å, the different values of the substrate thickness have no significant influence on the polaron binding energy and mass shift in the GaAs film deposited on the Al 0.3 Ga 0.7 As substrate.
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.
Fu, Haohao; Gumbart, James C; Chen, Haochuan; Shao, Xueguang; Cai, Wensheng; Chipot, Christophe
2018-03-26
Quantifying protein-ligand binding has attracted the attention of both theorists and experimentalists for decades. Many methods for estimating binding free energies in silico have been reported in recent years. Proper use of the proposed strategies requires, however, adequate knowledge of the protein-ligand complex, the mathematical background for deriving the underlying theory, and time for setting up the simulations, bookkeeping, and postprocessing. Here, to minimize human intervention, we propose a toolkit aimed at facilitating the accurate estimation of standard binding free energies using a geometrical route, coined the binding free-energy estimator (BFEE), and introduced it as a plug-in of the popular visualization program VMD. Benefitting from recent developments in new collective variables, BFEE can be used to generate the simulation input files, based solely on the structure of the complex. Once the simulations are completed, BFEE can also be utilized to perform the post-treatment of the free-energy calculations, allowing the absolute binding free energy to be estimated directly from the one-dimensional potentials of mean force in simulation outputs. The minimal amount of human intervention required during the whole process combined with the ergonomic graphical interface makes BFEE a very effective and practical tool for the end-user.
Lanthanide 4f-electron binding energies and the nephelauxetic effect in wide band gap compounds
Dorenbos, Pieter
2013-01-01
Employing data from luminescence spectroscopy, the inter 4f-electron Coulomb repulsion energy U(6, A) in Eu 2+/3+ impurities together with the 5d-centroid energy shift ϵ c (1,3+,A) in Ce 3+ impurities in 40 different fluoride, chloride, bromide, iodide, oxide, sulfide, and nitride compounds has been determined. This work demonstrates that the chemical environment A affects the two energies in a similar fashion; a fashion that follows the anion nephelauxetic sequence F, O, Cl, Br, N, I, S, Se. One may then calculate U(6, A) from well established and accurate ϵ c (1,3+,A) values which are then used as input to the chemical shift model proposed in Dorenbos (2012) [19]. As output it provides the chemical shift of 4f-electron binding energy and therewith the 4f-electron binding energy relative to the vacuum energy. In addition this method provides a tool to routinely establish the binding energy of electrons at the top of the valence band (work function) and the bottom of the conduction band (electron affinity) throughout the entire family of inorganic compounds. How the electronic structure of the compound and lanthanide impurities therein change with type of compound and type of lanthanide is demonstrated. -- Highlights: ► A relationship between 5d centroid shift and 4f-electron Coulomb repulsion energy is established. ► Information on the absolute 4f-electron binding energy of lanthanides in 40 compounds is provided. ► A new tool to determine absolute binding energies of electrons in valence and conduction bands is demonstrated
Liu Weina; Li Ping; Gou Qingquan; Zhao Yanping
2008-01-01
The formation mechanism for the body-centred regular icosahedral structure of Li 13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li 13 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of -96.951 39 a.u. at R = 5.46a 0 . When R approaches to infinity, the total energy of thirteen lithium atoms has the value of -96.564 38 a.u. So the binding energy of Li 13 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Li 13 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li 2 , 0.494 eV for Li 3 , 0.7878 eV for Li 4 , 0.632 eV for Li 5 , and 0.674 eV for Li 7 calculated by us previously. This means that the Li 13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy
Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation.
Irwin, Benedict W J; Huggins, David J
2018-05-08
We present a general method called atom-wise free energy perturbation (AFEP), which extends a conventional molecular dynamics free energy perturbation (FEP) simulation to give the contribution to a free energy change from each atom. AFEP is derived from an expansion of the Zwanzig equation used in the exponential averaging method by defining that the system total energy can be partitioned into contributions from each atom. A partitioning method is assumed and used to group terms in the expansion to correspond to individual atoms. AFEP is applied to six example free energy changes to demonstrate the method. Firstly, the hydration free energies of methane, methanol, methylamine, methanethiol, and caffeine in water. AFEP highlights the atoms in the molecules that interact favorably or unfavorably with water. Finally AFEP is applied to the binding free energy of human immunodeficiency virus type 1 protease to lopinavir, and AFEP reveals the contribution of each atom to the binding free energy, indicating candidate areas of the molecule to improve to produce a more strongly binding inhibitor. FEP gives a single value for the free energy change and is already a very useful method. AFEP gives a free energy change for each "part" of the system being simulated, where part can mean individual atoms, chemical groups, amino acids, or larger partitions depending on what the user is trying to measure. This method should have various applications in molecular dynamics studies of physical, chemical, or biochemical phenomena, specifically in the field of computational drug discovery.
Binding energies of hypernuclei and Λ-nuclear interactions
Bodmer, A.R.; Usmani, Q.N.
1984-01-01
Variational calculations indicate that a reasonable description of Λp scattering and of Λ separation energies can be obtained in terms of ΛN plus dispersive and TPE ΛNN forces. Results for the ΛΛ interaction and for 6 /sub Λ/He obtained from an analysis of 10 /sub ΛΛ/Be are discussed. Coulomb and ΛN charge symmetry breaking effects in the A = 4 hypernuclei are discussed
Towards Automated Binding Affinity Prediction Using an Iterative Linear Interaction Energy Approach
C. Ruben Vosmeer
2014-01-01
Full Text Available Binding affinity prediction of potential drugs to target and off-target proteins is an essential asset in drug development. These predictions require the calculation of binding free energies. In such calculations, it is a major challenge to properly account for both the dynamic nature of the protein and the possible variety of ligand-binding orientations, while keeping computational costs tractable. Recently, an iterative Linear Interaction Energy (LIE approach was introduced, in which results from multiple simulations of a protein-ligand complex are combined into a single binding free energy using a Boltzmann weighting-based scheme. This method was shown to reach experimental accuracy for flexible proteins while retaining the computational efficiency of the general LIE approach. Here, we show that the iterative LIE approach can be used to predict binding affinities in an automated way. A workflow was designed using preselected protein conformations, automated ligand docking and clustering, and a (semi-automated molecular dynamics simulation setup. We show that using this workflow, binding affinities of aryloxypropanolamines to the malleable Cytochrome P450 2D6 enzyme can be predicted without a priori knowledge of dominant protein-ligand conformations. In addition, we provide an outlook for an approach to assess the quality of the LIE predictions, based on simulation outcomes only.
Computational scheme for pH-dependent binding free energy calculation with explicit solvent.
Lee, Juyong; Miller, Benjamin T; Brooks, Bernard R
2016-01-01
We present a computational scheme to compute the pH-dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation, we use a constant-pH methodology to obtain a true ensemble of multiple protonation states of a titratable system at a given pH and analyze the ensemble using the Bennett acceptance ratio (BAR) method. The constant pH method is based on the combination of enveloping distribution sampling (EDS) with the Hamiltonian replica exchange method (HREM), which yields an accurate semi-grand canonical ensemble of a titratable system. By considering the free energy change of constraining multiple protonation states to a single state or releasing a single protonation state to multiple states, the pH dependent binding free energy profile can be obtained. We perform benchmark simulations of a host-guest system: cucurbit[7]uril (CB[7]) and benzimidazole (BZ). BZ experiences a large pKa shift upon complex formation. The pH-dependent binding free energy profiles of the benchmark system are obtained with three different long-range interaction calculation schemes: a cutoff, the particle mesh Ewald (PME), and the isotropic periodic sum (IPS) method. Our scheme captures the pH-dependent behavior of binding free energy successfully. Absolute binding free energy values obtained with the PME and IPS methods are consistent, while cutoff method results are off by 2 kcal mol(-1) . We also discuss the characteristics of three long-range interaction calculation methods for constant-pH simulations. © 2015 The Protein Society.
Ortiz, Néstor; Sarbach, Olivier
2018-01-01
We analyze the stability of the Cauchy horizon associated with a globally naked, shell-focussing singularity arising from the complete gravitational collapse of a spherical dust cloud. In a previous work, we have studied the dynamics of spherical test scalar fields on such a background. In particular, we proved that such fields cannot develop any divergences which propagate along the Cauchy horizon. In the present work, we extend our analysis to the more general case of test fields without symmetries and to linearized gravitational perturbations with odd parity. To this purpose, we first consider test fields possessing a divergence-free stress-energy tensor satisfying the dominant energy condition, and we prove that a suitable energy norm is uniformly bounded in the domain of dependence of the initial slice. In particular, this result implies that free-falling observers co-moving with the dust particles measure a finite energy of the field, even as they cross the Cauchy horizon at points lying arbitrarily close to the central singularity. Next, for the case of Klein–Gordon fields, we derive point-wise bounds from our energy estimates which imply that the scalar field cannot diverge at the Cauchy horizon, except possibly at the central singular point. Finally, we analyze the behaviour of odd-parity, linear gravitational and dust perturbations of the collapsing spacetime. Similarly to the scalar field case, we prove that the relevant gauge-invariant combinations of the metric perturbations stay bounded away from the central singularity, implying that no divergences can propagate in the vacuum region. Our results are in accordance with previous numerical studies and analytic work in the self-similar case.
Distribution of binding energies of a water molecule in the water liquid-vapor interface
Chempath, Shaji [Los Alamos National Laboratory; Pratt, Lawrence R [TULANE UNIV
2008-01-01
Distributions of binding energies of a water molecule in the water liquid-vapor interface are obtained on the basis of molecular simulation with the SPC/E model of water. These binding energies together with the observed interfacial density profile are used to test a minimally conditioned Gaussian quasi-chemical statistical thermodynamic theory. Binding energy distributions for water molecules in that interfacial region clearly exhibit a composite structure. A minimally conditioned Gaussian quasi-chemical model that is accurate for the free energy of bulk liquid water breaks down for water molecules in the liquid-vapor interfacial region. This breakdown is associated with the fact that this minimally conditioned Gaussian model would be inaccurate for the statistical thermodynamics of a dilute gas. Aggressive conditioning greatly improves the performance of that Gaussian quasi-chemical model. The analogy between the Gaussian quasi-chemical model and dielectric models of hydration free energies suggests that naive dielectric models without the conditioning features of quasi-chemical theory will be unreliable for these interfacial problems. Multi-Gaussian models that address the composite nature of the binding energy distributions observed in the interfacial region might provide a mechanism for correcting dielectric models for practical applications.
Ciufolini, I; Moschella, U; Fre, P
2001-01-01
Gravitational waves (GWs) are a hot topic and promise to play a central role in astrophysics, cosmology, and theoretical physics. Technological developments have led us to the brink of their direct observation, which could become a reality in the coming years. The direct observation of GWs will open an entirely new field: GW astronomy. This is expected to bring a revolution in our knowledge of the universe by allowing the observation of previously unseen phenomena, such as the coalescence of compact objects (neutron stars and black holes), the fall of stars into supermassive black holes, stellar core collapses, big-bang relics, and the new and unexpected.With a wide range of contributions by leading scientists in the field, Gravitational Waves covers topics such as the basics of GWs, various advanced topics, GW detectors, astrophysics of GW sources, numerical applications, and several recent theoretical developments. The material is written at a level suitable for postgraduate students entering the field.
Hakim, Rémi
1994-01-01
Il existe à l'heure actuelle un certain nombre de théories relativistes de la gravitation compatibles avec l'expérience et l'observation. Toutefois, la relativité générale d'Einstein fut historiquement la première à fournir des résultats théoriques corrects en accord précis avec les faits.
Binding energies of hypernuclei and Λ-nuclear interactions
Bodmer, A.R.; Usmani, Q.N.
1985-01-01
Variational Monte Carlo calculations have been made for the s-shell hypernuclei and also of 9 Be hypernuclei with a 2α + Λ model. The well depth is calculated variationally with the Fermi hypernetted chain method. A satisfactory description of all the relevant experimental Λ separation energies and also of the Λp scattering can be obtained with reasonable TPE ΛN and ΛNN forces and strongly repulsive dispersive ΛNN forces which are preferred to be spin dependent. We discuss variational calculations for 6 He and 10 Be hypernuclei with α + 2Λ and 2α + 2Λ models, and the results obtained for the ΛΛ interaction and for 6 He hypernuclei from analysis of 10 Be hypernuclei Coulomb effects and charge symmetry breaking in the A = 4 hypernuclei are discussed. 24 refs., 5 figs
Binding energies of hypernuclei and. lambda. -nuclear interactions
Bodmer, A.R.; Usmani, Q.N.
1985-01-01
Variational Monte Carlo calculations have been made for the s-shell hypernuclei and also of /sup 9/Be hypernuclei with a 2..cap alpha.. + ..lambda.. model. The well depth is calculated variationally with the Fermi hypernetted chain method. A satisfactory description of all the relevant experimental ..lambda.. separation energies and also of the ..lambda..p scattering can be obtained with reasonable TPE ..lambda..N and ..lambda..NN forces and strongly repulsive dispersive ..lambda..NN forces which are preferred to be spin dependent. We discuss variational calculations for /sup 6/He and /sup 10/Be hypernuclei with ..cap alpha.. + 2..lambda.. and 2..cap alpha.. + 2..lambda.. models, and the results obtained for the ..lambda lambda.. interaction and for /sup 6/He hypernuclei from analysis of /sup 10/Be hypernuclei Coulomb effects and charge symmetry breaking in the A = 4 hypernuclei are discussed. 24 refs., 5 figs.
Gromov, M. B.; Casentini, C.
2017-09-01
The detection of gravitational waves opens a new era in physics. Now it's possible to observe the Universe using a fundamentally new way. Gravitational waves potentially permit getting insight into the physics of Core-Collapse Supernovae (CCSNe). However, due to significant uncertainties on the theoretical models of gravitational wave emission associated with CCSNe, benefits may come from multi-messenger observations of CCSNe. Such benefits include increased confidence in detection, extending the astrophysical reach of the detectors and allowing deeper understanding of the nature of the phenomenon. Fortunately, CCSNe have a neutrino signature confirmed by the observation of SN1987A. The gravitational and neutrino signals propagate with the speed of light and without significant interaction with interstellar matter. So that they must reach an observer on the Earth almost simultaneously. These facts open a way to search for the correlation between the signals. However, this method is limited by the sensitivity of modern neutrino detectors that allow to observe CCSNe only in the Local Group of galaxies. The methodology and status of a proposed joint search for the correlation signals are presented here.
Biexciton binding energy in ZnSe quantum wells and quantum wires
Wagner, Hans-Peter; Langbein, Wolfgang; Hvam, Jørn Märcher
2002-01-01
The biexciton binding energy E-XX is investigated in ZnSe/ZnMgSe quantum wells and quantum wires as a function of the lateral confinement by transient four-wave mixing. In the quantum wells one observes for decreasing well width a significant increase in the relative binding energy, saturating...... for well widths less than 8 nm. In the quantum wires an increase of 30% is found in the smallest quantum wire structures compared to the corresponding quantum well value. A simple analytical model taking into account the quantum confinement in these low-dimensional systems is used to explain...
Binding energy of impurity states in an inverse parabolic quantum well under magnetic field
Kasapoglu, E.; Sari, H.; Soekmen, I.
2007-01-01
We have investigated the effects of the magnetic field which is directed perpendicular to the well on the binding energy of the hydrogenic impurities in an inverse parabolic quantum well (IPQW) with different widths as well as different Al concentrations at the well center. The Al concentration at the barriers was always x max =0.3. The calculations were performed within the effective mass approximation, using a variational method. We observe that IPQW structure turns into parabolic quantum well with the inversion effect of the magnetic field and donor impurity binding energy in IPQW strongly depends on the magnetic field, Al concentration at the well center and well dimensions
Pressure-dependent shallow donor binding energy in InGaN/GaN square QWWs
Ghazi, Haddou El; Jorio, Anouar; Zorkani, Izeddine
2013-01-01
Using a variational approach, we perform a theoretical study of hydrostatic pressure effect on the ground-state of axial hydrogenic shallow-donor impurity binding energy in InGaN/GaN square quantum well wire (SQWWs) as a function of the side length within the effective-mass scheme and finite potential barrier. The pressure dependence of wire length, effective mass, dielectric constant and potential barrier are taken into account. Numerical results show that: (i) the binding energy is strongly affected by the wire length and the external applied pressure and (ii) its maximum moves to the narrow wire in particular for height pressure.
Simple method for determining binding energies of fullerene and complex atomic negative ions
Felfli, Zineb; Msezane, Alfred
2017-04-01
A robust potential which embeds fully the vital core polarization interaction has been used in the Regge pole method to explore low-energy electron scattering from C60, Eu and Nb through the total cross sections (TCSs) calculations. From the characteristic dramatically sharp resonances in the TCSs manifesting negative ion formation in these systems, we extracted the binding energies for the C60, Euand Nbanions they are found to be in outstanding agreement with the measured electron affinities of C60, Eu and Nb. Common among these considered systems, including the standard atomic Au is the formation of their ground state negative ions at the second Ramsauer-Townsend (R-T) minima of their TCSs. Indeed, this is a signature of all the fullerenes and complex atoms considered thus far. Shape resonances, R-T minima and binding energies of the resultant anions are presented. This work was supported by U.S. DOE, Basic Energy Sciences, Office of Energy Research.
Structure-based prediction of free energy changes of binding of PTP1B inhibitors
Wang, Jing; Ling Chan, Shek; Ramnarayan, Kal
2003-08-01
The goals were (1) to understand the driving forces in the binding of small molecule inhibitors to the active site of PTP1B and (2) to develop a molecular mechanics-based empirical free energy function for compound potency prediction. A set of compounds with known activities was docked onto the active site. The related energy components and molecular surface areas were calculated. The bridging water molecules were identified and their contributions were considered. Linear relationships were explored between the above terms and the binding free energies of compounds derived based on experimental inhibition constants. We found that minimally three terms are required to give rise to a good correlation (0.86) with predictive power in five-group cross-validation test (q2 = 0.70). The dominant terms are the electrostatic energy and non-electrostatic energy stemming from the intra- and intermolecular interactions of solutes and from those of bridging water molecules in complexes.
Gravitational radiation quadrupole formula is valid for gravitationally interacting systems
Walker, M.; Will, C.M.
1980-01-01
An argument is presented for the validity of the quadrupole formula for gravitational radiation energy loss in the far field of nearly Newtonian (e.g., binary stellar) systems. This argument differs from earlier ones in that it determines beforehand the formal accuracy of approximation required to describe gravitationally self-interacting systems, uses the corresponding approximate equation of motion explicitly, and evaluate the appropriate asymptotic quantities by matching along the correct space-time light cones
Hydrostatic-pressure effects on the donor binding energy in GaAs-(Ga, Al)As quantum dots
Perez-Merchancano, S T; Paredes-Gutierrez, H; Silva-Valencia, J
2007-01-01
The binding energy of shallow hydrogenic impurities in a spherical quantum dot under isotropic hydrostatic pressure is calculated using a variational approach within the effective mass approximation. The binding energy is computed as a function of hydrostatic pressure, dot size and impurity position. The results show that the impurity binding energy increases with the pressure for any position of the impurity. Also, we have found that the binding energy depends on the location of the impurity and the pressure effects are less pronounced for impurities on the edge
Zheng, Y.; Brion, C.E.; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E.; Chakravorty, S.J.; Davidson, E.R.; Sgamellotti, A.; von Niessen, W.
1996-01-01
The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green's function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs
Metastable decay and binding energies of van der Waals cluster ions
Ernstberger, B.; Krause, H.; Neusser, H.J.
1991-01-01
In this work the appearance potentials for the metastable decay channel of a series of van der Waals dimer ions are presented. Ionization and metastable dissociation is achieved by resonance-enhanced two-photon absorption in a linear reflectron time-of-flight mass spectrometer. From the appearance potentials the binding energy of the neutral dimers is obtained and from the additionally measured ionization potentials binding energies of the dimer cations are achieved. The contribution of charge transfer resonance interaction to the binding in cluster ions is evaluated by investigation of several homo- and heterodimers of aromatic components and the heterodimer benzene/cyclohexane as an example for a dimer consisting of an aromatic and a nonaromatic component. (orig.)
Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes
Mercero, Jose M.; Mujika, Jon I.; Matxain, Jon M.; Lopez, Xabier; Ugalde, Jesus M.
2003-01-01
A sequential ligand addition to the aluminum (III) cation has been studied using the B3LYP functional and a combined all-electron/pseudopotentials basis set. The aluminum complexes are compared with analogous magnesium (II) complexes. Different thermodynamical data, such as incremental binding energies, enthalpies, entropies and free energies, are presented for these addition reactions. While the magnesium (II) cation can only accommodate three negatively charged ligands, aluminum (III) accommodates four even after including bulk solvent effects. The main differences between both cations complexing with the neutral ligands, is that aluminum (III) is not able to form complexes with methanol until the number of methanol ligands is equal to 3. Magnesium (II) prefers to bind methanol and formamide when the number of ligands is small, while aluminum prefers formamide. For the largest complexes both cations prefer to bind water
Core electron binding energy shifts of AlBr3 and Al2Br6 vapor
Mueller, Astrid M.; Plenge, Juergen; Leone, Stephen R.; Canton, Sophie E.; Rude, Bruce S.; Bozek, John D.
2006-01-01
The Al 2p and Br 3d inner-shell photoelectron spectra of aluminum tribromide monomer and dimer vapor were measured at 90 and 95 eV photon energy, respectively, to determine the core electron binding energies of the atoms in the two molecular species. While AlBr 3 has three identical Br atoms, Al 2 Br 6 exhibits four terminal and two bridging Br atoms. The species are identified by their distinct valence photoelectron spectra. Comparison of the observed Al 2p 1/2 and Al 2p 3/2 electron binding energies of AlBr 3 with those of Al 2 Br 6 shows that there is a chemical shift of (0.15 ± 0.03) eV to lower energy in the dimer. In Al 2 Br 6 , an assignment is proposed in which the Br 3d 3/2 and Br 3d 5/2 binding energies of terminal Br atoms are (1.18 ± 0.03) eV lower than those of bridging Br atoms. This assignment assumes that both types of Br atoms have similar cross-sections for ionization. With this result, the Br 3d 3/2 and Br 3d 5/2 binding energies of Br atoms in AlBr 3 are (0.81 ± 0.03) eV lower than those of bridging Br atoms of the dimer but (0.37 ± 0.03) eV higher than those of terminal Br atoms of the dimer. The obtained chemical shifts are considered in terms of the binding relations and electron density distributions in both molecules. Chemical shifts that are larger than a few hundred millielectron volts, as observed in the Al 2 Br 6 /AlBr 3 system, offer potential to study the dissociation dynamics of the dimer in a femtosecond visible or ultraviolet-pump/XUV-probe experiment
Neutrinos from gravitational collapse
Mayle, R.; Wilson, J.R.; Schramm, D.N.
1986-05-01
Detailed calculations are made of the neutrino spectra emitted during gravitational collapse events (Type II supernovae). Those aspects of the neutrino signal which are relatively independent of the collapse model and those aspects which are sensitive to model details are discussed. The easier-to-detect high energy tail of the emitted neutrinos has been calculated using the Boltzmann equation which is compared with the result of the traditional multi-group flux limited diffusion calculations. 8 figs., 28 refs
General Relativity and Gravitation
Ehlers, J.; Murdin, P.
2000-11-01
The General Theory of Relativity (GR), created by Albert Einstein between 1907 and 1915, is a theory both of gravitation and of spacetime structure. It is based on the assumption that matter, via its energy-momentum, interacts with the metric of spacetime, which is considered (in contrast to Newtonian physics and SPECIAL RELATIVITY) as a dynamical field having degrees of freedom of its own (GRAVI...
Comparison of experimental and theoretical binding and transition energies in the actinide region
Krause, M.O.; Nestor, C.W. Jr.
1977-01-01
The status of experimental and theoretical binding and transition energy determinations is reviewed extending the comparison between experiment and theory to encompass representative series of data for all actinides. This comprehensive comparison reveals areas where improvements may be indicated, showing whether theoretical treatments including all known contributions to the lowest order would be adequate in all instances. 45 references
Analysis of binding energy activity of TIBO and HIV-RT based on ...
Tetrahydro-imidazo[4,5,l-jk][1,4]-benzodiazepin-2 (1 H)one (TIBO) is a noncompetitive non nucleotide antiretroviral drug with a specific allosteric binding site of HIV-1 RT. The conformational analysis shows that the effect of the drug depends on the potential energy which varied due to the beta rotatable dihedral angles (N6 ...
A test of Wigner's spin-isospin symmetry from double binding energy differences
Van Isacker, P.; Warner, D.D.; Brenner, D.S.
1995-01-01
It is shown that the anomalously large double binding energy differences for even-even N = Z nuclei are a consequence of Wigner's SU(4) symmetry. These, and similar quantities for odd-mass and odd-odd nuclei, provide a simple and distinct signature of this symmetry in N ≅ Z nuclei. (authors). 16 refs., 2 figs., 1 tab
Exciton binding energy in wurtzite InGaN/GaN quantum wells
Park, Seoung-Hwan; Kim, Jong-Jae; Kim, Hwa-Min
2004-01-01
The internal field and carrier density effects on the exciton binding energies in wurtzite (WZ) InGaN/GaN quantum-well (QW) structures are investigated using the multiband effective-mass theory, and are compared with those obtained from the at-band model and with those of GaN/AlGaN QW structures. The exciton binding energy is significantly reduced with increasing sheet carrier density, suggesting that excitons are nearly bleached at densities around 10 12 cm -2 for both InGaN/GaN and GaN/AlGaN QW structures. With the inclusion of the internal field, the exciton binding energy is substantialy reduced compared to that of the at-band model in the investigated region of the wells. This can be explained by a decrease in the momentum matrix element and an increase in the inverse screening length due to the internal field. The exciton binding energy of the InGaN/GaN structure is smaller than that of the GaN/AlGaN structure because InGaN/GaN structures have a smaller momentum matrix element and a larger inverse screening length than GaN/AlGaN structures.
Metin SALTIK
1996-03-01
Full Text Available According to classical electromagnetic theory, an accelerated charge or system of charges radiates electromagnetic waves. In a radio transmitter antenna charges are accelerated along the antenna and release electromagnetic waves, which is radiated at the velocity of light in the surrounding medium. All of the radio transmitters work on this principle today. In this study an analogy is established between the principles by which accelerated charge systems markes radiation and the accelerated mass system, and the systems cousing gravitational radiation are investigated.
Turner, E.L.
1989-01-01
The author discusses how gravitational lens studies is becoming a major focus of extragalactic astronomy and cosmology. This review is organized into five parts: an overview of the observational situation, a look at the state of theoretical work on lenses, a detailed look at three recently discovered types of lensing phenomena (luminous arcs, radio rings, quasar-galaxy associations), a review of progress on two old problems in lens studies (deriving unique lens mass distribution models, measurements of differential time delays), and an attempt to look into the future of lens studies
Towards accurate free energy calculations in ligand protein-binding studies.
Steinbrecher, Thomas; Labahn, Andreas
2010-01-01
Cells contain a multitude of different chemical reaction paths running simultaneously and quite independently next to each other. This amazing feat is enabled by molecular recognition, the ability of biomolecules to form stable and specific complexes with each other and with their substrates. A better understanding of this process, i.e. of the kinetics, structures and thermodynamic properties of biomolecule binding, would be invaluable in the study of biological systems. In addition, as the mode of action of many pharmaceuticals is based upon their inhibition or activation of biomolecule targets, predictive models of small molecule receptor binding are very helpful tools in rational drug design. Since the goal here is normally to design a new compound with a high inhibition strength, one of the most important thermodynamic properties is the binding free energy DeltaG(0). The prediction of binding constants has always been one of the major goals in the field of computational chemistry, because the ability to reliably assess a hypothetical compound's binding properties without having to synthesize it first would save a tremendous amount of work. The different approaches to this question range from fast and simple empirical descriptor methods to elaborate simulation protocols aimed at putting the computation of free energies onto a solid foundation of statistical thermodynamics. While the later methods are still not suited for the screenings of thousands of compounds that are routinely performed in computational drug design studies, they are increasingly put to use for the detailed study of protein ligand interactions. This review will focus on molecular mechanics force field based free energy calculations and their application to the study of protein ligand interactions. After a brief overview of other popular methods for the calculation of free energies, we will describe recent advances in methodology and a variety of exemplary studies of molecular dynamics
Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton
2013-08-15
Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.
Weight, gravitation, inertia, and tides
Pujol, Olivier; Lagoute, Christophe; Pérez, José-Philippe
2015-11-01
This paper deals with the factors that influence the weight of an object near the Earth's surface. They are: (1) the Earth's gravitational force, (2) the centrifugal force due to the Earth's diurnal rotation, and (3) tidal forces due to the gravitational field of the Moon and Sun, and other solar system bodies to a lesser extent. Each of these three contributions is discussed and expressions are derived. The relationship between weight and gravitation is thus established in a direct and pedagogical manner readily understandable by undergraduate students. The analysis applies to the Newtonian limit of gravitation. The derivation is based on an experimental (or operational) definition of weight, and it is shown that it coincides with the Earth’s gravitational force modified by diurnal rotation around a polar axis and non-uniformity of external gravitational bodies (tidal term). Two examples illustrate and quantify these modifications, respectively the Eötvös effect and the oceanic tides; tidal forces due to differential gravitation on a spacecraft and an asteroid are also proposed as examples. Considerations about inertia are also given and some comments are made about a widespread, yet confusing, explanation of tides based on a centrifugal force. Finally, the expression of the potential energy of the tide-generating force is established rigorously in the appendix.
Weight, gravitation, inertia, and tides
Pujol, Olivier; Lagoute, Christophe; Pérez, José-Philippe
2015-01-01
This paper deals with the factors that influence the weight of an object near the Earth's surface. They are: (1) the Earth's gravitational force, (2) the centrifugal force due to the Earth's diurnal rotation, and (3) tidal forces due to the gravitational field of the Moon and Sun, and other solar system bodies to a lesser extent. Each of these three contributions is discussed and expressions are derived. The relationship between weight and gravitation is thus established in a direct and pedagogical manner readily understandable by undergraduate students. The analysis applies to the Newtonian limit of gravitation. The derivation is based on an experimental (or operational) definition of weight, and it is shown that it coincides with the Earth’s gravitational force modified by diurnal rotation around a polar axis and non-uniformity of external gravitational bodies (tidal term). Two examples illustrate and quantify these modifications, respectively the Eötvös effect and the oceanic tides; tidal forces due to differential gravitation on a spacecraft and an asteroid are also proposed as examples. Considerations about inertia are also given and some comments are made about a widespread, yet confusing, explanation of tides based on a centrifugal force. Finally, the expression of the potential energy of the tide-generating force is established rigorously in the appendix. (paper)
Cooper-pair size and binding energy for unconventional superconducting systems
Dinóla Neto, F.; Neto, Minos A.; Salmon, Octavio D. Rodriguez
2018-06-01
The main proposal of this paper is to analyze the size of the Cooper pairs composed by unbalanced mass fermions from different electronic bands along the BCS-BEC crossover and study the binding energy of the pairs. We are considering an interaction between fermions with different masses leading to an inter-band pairing. In addiction to the attractive interaction we have an hybridization term to couple both bands, which in general acts unfavorable for the pairing between the electrons. We get first order phase transitions as the hybridization breaks the Cooper pairs for the s-wave symmetry of the gap amplitude. The results show the dependence of the Cooper-pair size as a function of the hybridization for T = 0 . We also propose the structure of the binding energy of the inter-band system as a function of the two-bands quasi-particle energies.
Olsson, Martin A; Söderhjelm, Pär; Ryde, Ulf
2016-06-30
In this article, the convergence of quantum mechanical (QM) free-energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa-acid deep-cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in the QM calculations (158-224 atoms). We use single-step exponential averaging (ssEA) and the non-Boltzmann Bennett acceptance ratio (NBB) methods to estimate QM/MM free energy with the semi-empirical PM6-DH2X method, both based on interaction energies. We show that ssEA with cumulant expansion gives a better convergence and uses half as many QM calculations as NBB, although the two methods give consistent results. With 720,000 QM calculations per transformation, QM/MM free-energy estimates with a precision of 1 kJ/mol can be obtained for all eight relative energies with ssEA, showing that this approach can be used to calculate converged QM/MM binding free energies for realistic systems and large QM partitions. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
Olsson, Martin A.; Söderhjelm, Pär
2016-01-01
In this article, the convergence of quantum mechanical (QM) free‐energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa‐acid deep‐cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in the QM calculations (158–224 atoms). We use single‐step exponential averaging (ssEA) and the non‐Boltzmann Bennett acceptance ratio (NBB) methods to estimate QM/MM free energy with the semi‐empirical PM6‐DH2X method, both based on interaction energies. We show that ssEA with cumulant expansion gives a better convergence and uses half as many QM calculations as NBB, although the two methods give consistent results. With 720,000 QM calculations per transformation, QM/MM free‐energy estimates with a precision of 1 kJ/mol can be obtained for all eight relative energies with ssEA, showing that this approach can be used to calculate converged QM/MM binding free energies for realistic systems and large QM partitions. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:27117350
Binding Energy and Lifetime of Excitons in InxGa1-xAs/GaAs Quantum Wells
Orani, D.; Polimeni, A.; Patane, A.
1997-01-01
We report a systematic study of exciton binding energies and lifetimes in InGaAs/GaAs quantum wells. The experimental binding energies have been deduced from photoluminescence excitation measurements taking into account the contribution of the 2s state of the exciton and the line broadening...
Logunov, A.A.
1989-01-01
The author believes that the General Relativity Theory (GRT) suffers from a substantial deficiency since it ignors the fundamental laws of conservation of energy. Einstein neglected the classical concept of the field due to his belief in the truth of the principle of equivalence between forces of inertid gravitation. This equivalence leads, as the author says, to nonequivalence of these forces, making GRT logically contradictory from the physical point of view. The author considers GRT as a certain stage in the course of the study of space-time and gravitation, and suggests a new theory called the Relativistic Theory of Gravitation (RTG) which obeys the fundamental laws of conservation, and which is justified in some of its aspects by astronomical observations. RTG does not suffer from some deficiencies met in Einsteins theory. One is nonunique predictions of gravitation effects within the boundaries of the solar system. Also, RTG refuses some hypothesis as that of black holes. 7 refs
Zakharov, Aleksandr F [Russian Federation State Scientific Center ' A.I. Alikhanov Institute for Theoretical and Experimental Physics' , Moscow (Russian Federation); Sazhin, Mikhail V [P.K. Shternberg State Astronomical Institute at the M.V. Lomonosov Moscow State University, Moscow (Russian Federation)
1998-10-31
The foundations of standard microlensing theory are discussed as applied to stars in the Galactic bulge, Magellanic Clouds or other nearby galaxies and gravitational microlenses assumed to lie in-between these stars and the terrestrial observer. In contrast to the review article by Gurevich et al. [48], microlensing by compact objects is mainly considered. Criteria for the identification of microlensing events are discussed as also are microlensing events not satisfying these criteria, such as non-symmetrical light curves and chromatic and polarization effects. The Large Magellanic Cloud (LMC) and Galactic bulge microlensing data of the MACHO group are discussed in detail and also the LMC data of EROS and the Galactic bulge data of OGLE are presented. A detailed comparison of theoretical predictions and observations is given. (reviews of topical problems)
Zakharov, Aleksandr F; Sazhin, Mikhail V
1998-01-01
The foundations of standard microlensing theory are discussed as applied to stars in the Galactic bulge, Magellanic Clouds or other nearby galaxies and gravitational microlenses assumed to lie in-between these stars and the terrestrial observer. In contrast to the review article by Gurevich et al. [48], microlensing by compact objects is mainly considered. Criteria for the identification of microlensing events are discussed as also are microlensing events not satisfying these criteria, such as non-symmetrical light curves and chromatic and polarization effects. The Large Magellanic Cloud (LMC) and Galactic bulge microlensing data of the MACHO group are discussed in detail and also the LMC data of EROS and the Galactic bulge data of OGLE are presented. A detailed comparison of theoretical predictions and observations is given. (reviews of topical problems)
Nascimento, Érica C M; Oliva, Mónica; Andrés, Juan
2018-05-01
In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics potentials. Binding free energy calculations and the analysis of the geometrical parameters highlight the importance of the stereochemistry of huprines in AChE inhibition. Binding isotope effects are calculated to unravel the interactions between ligands and the gorge of AChE. New chemical insights are provided to explain and rationalize the experimental results. A good correlation with the experimental data is found for a family of inhibitors with moderate differences in the enzyme affinity. The analysis of the geometrical parameters and interaction energy per residue reveals that Asp72, Glu199, and His440 contribute significantly to the network of interactions between active site residues, which stabilize the inhibitors in the gorge. It seems that a cooperative effect of the residues of the gorge determines the affinity of the enzyme for these inhibitors, where Asp72, Glu199, and His440 make a prominent contribution.
Nascimento, Érica C. M.; Oliva, Mónica; Andrés, Juan
2018-05-01
In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics potentials. Binding free energy calculations and the analysis of the geometrical parameters highlight the importance of the stereochemistry of huprines in AChE inhibition. Binding isotope effects are calculated to unravel the interactions between ligands and the gorge of AChE. New chemical insights are provided to explain and rationalize the experimental results. A good correlation with the experimental data is found for a family of inhibitors with moderate differences in the enzyme affinity. The analysis of the geometrical parameters and interaction energy per residue reveals that Asp72, Glu199, and His440 contribute significantly to the network of interactions between active site residues, which stabilize the inhibitors in the gorge. It seems that a cooperative effect of the residues of the gorge determines the affinity of the enzyme for these inhibitors, where Asp72, Glu199, and His440 make a prominent contribution.
Pan, Yuliang; Wang, Zixiang; Zhan, Weihua; Deng, Lei
2018-05-01
Identifying RNA-binding residues, especially energetically favored hot spots, can provide valuable clues for understanding the mechanisms and functional importance of protein-RNA interactions. Yet, limited availability of experimentally recognized energy hot spots in protein-RNA crystal structures leads to the difficulties in developing empirical identification approaches. Computational prediction of RNA-binding hot spot residues is still in its infant stage. Here, we describe a computational method, PrabHot (Prediction of protein-RNA binding hot spots), that can effectively detect hot spot residues on protein-RNA binding interfaces using an ensemble of conceptually different machine learning classifiers. Residue interaction network features and new solvent exposure characteristics are combined together and selected for classification with the Boruta algorithm. In particular, two new reference datasets (benchmark and independent) have been generated containing 107 hot spots from 47 known protein-RNA complex structures. In 10-fold cross-validation on the training dataset, PrabHot achieves promising performances with an AUC score of 0.86 and a sensitivity of 0.78, which are significantly better than that of the pioneer RNA-binding hot spot prediction method HotSPRing. We also demonstrate the capability of our proposed method on the independent test dataset and gain a competitive advantage as a result. The PrabHot webserver is freely available at http://denglab.org/PrabHot/. leideng@csu.edu.cn. Supplementary data are available at Bioinformatics online.
Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA
Hong Zhang
2018-01-01
Full Text Available DNA is the target of chemical compounds (drugs, pollutants, photosensitizers, etc., which bind through non-covalent interactions. Depending on their structure and their chemical properties, DNA binders can associate to the minor or to the major groove of double-stranded DNA. They can also intercalate between two adjacent base pairs, or even replace one or two base pairs within the DNA double helix. The subsequent biological effects are strongly dependent on the architecture of the binding motif. Discriminating between the different binding patterns is of paramount importance to predict and rationalize the effect of a given compound on DNA. The structural characterization of DNA complexes remains, however, cumbersome at the experimental level. In this contribution, we employed all-atom molecular dynamics simulations to determine the standard binding free energy of DNA with netropsin, a well-characterized antiviral and antimicrobial drug, which associates to the minor groove of double-stranded DNA. To overcome the sampling limitations of classical molecular dynamics simulations, which cannot capture the large change in configurational entropy that accompanies binding, we resort to a series of potentials of mean force calculations involving a set of geometrical restraints acting on collective variables.
Analysis of oxygen binding-energy variations for BaO on W
Haas, G. A.; Shih, A.; Mueller, D.; Thomas, R. E.
Interatomic Auger analyses have been made of different forms of BaO layers on W substrates. Variations in Auger spectroscopy energies of the Ba4dBa5pO2p interatomic Auger transition were found to be largely governed by the O2p binding energy of the BaO adsorbate. This was illustrated by comparing results of the Auger data values with values derived from O2p binding energies using ultraviolet photoelectron spectroscopy. Very good agreement was observed not only for the W substrate but also for the W substrate which showed two oxygen-induced electronics state. Variations in binding energy were noted for different states of BaO lattice formation and for different amounts of oxidation, ranging from the transition of Ba to BaO and continuing to the BaO 2 stoichiometry and beyond. Effects were also reported for adsorbate alignment and thermal activation (i.e., reduction) of the oxidized state. An empirical relationship was found suggesting that the more tightly bound the O2p states of the BaO adsorbate were, the lower its work function would be. This link between binding energy and work function was observed to be valid not only for cases of poisoning by oxidation, but held as well during reactivation by the subsequent reduction of the oxide. In addition, this relationship also appeared to predict the low work function obtained through the introduction of substances such as Sc to the BaO-W system. Possible qualitative reasons which might contribute to this are discussed in terms of enhanced dipole effects and shifts in band structure.
Zhang, Yuxin; Huang, Xiaoqin; Han, Keli; Zheng, Fang; Zhan, Chang-Guo
2016-11-25
The combined molecular dynamics (MD) and potential of mean force (PMF) simulations have been performed to determine the free energy profile of the CocE)-(+)-cocaine binding process in comparison with that of the corresponding CocE-(-)-cocaine binding process. According to the MD simulations, the equilibrium CocE-(+)-cocaine binding mode is similar to the CocE-(-)-cocaine binding mode. However, based on the simulated free energy profiles, a significant free energy barrier (∼5 kcal/mol) exists in the CocE-(+)-cocaine binding process whereas no obvious free energy barrier exists in the CocE-(-)-cocaine binding process, although the free energy barrier of ∼5 kcal/mol is not high enough to really slow down the CocE-(+)-cocaine binding process. In addition, the obtained free energy profiles also demonstrate that (+)-cocaine and (-)-cocaine have very close binding free energies with CocE, with a negligible difference (∼0.2 kcal/mol), which is qualitatively consistent with the nearly same experimental K M values of the CocE enzyme for (+)-cocaine and (-)-cocaine. The consistency between the computational results and available experimental data suggests that the mechanistic insights obtained from this study are reasonable. Copyright Â© 2016 Elsevier Ireland Ltd. All rights reserved.
Calculation of positron binding energies using the generalized any particle propagator theory
Romero, Jonathan; Charry, Jorge A.; Flores-Moreno, Roberto; Varella, Márcio T. do N.; Reyes, Andrés
2014-01-01
We recently extended the electron propagator theory to any type of quantum species based in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E. Posada, R. Flores-Moreno, and A. Reyes, J. Chem. Phys. 137, 074105 (2012)]. The generalized any particle molecular orbital propagator theory (APMO/PT) was implemented in its quasiparticle second order version in the LOWDIN code and was applied to calculate nuclear quantum effects in electron binding energies and proton binding energies in molecular systems [M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, and R. Flores-Moreno, J. Chem. Phys. 138, 194108 (2013)]. In this work, we present the derivation of third order quasiparticle APMO/PT methods and we apply them to calculate positron binding energies (PBEs) of atoms and molecules. We calculated the PBEs of anions and some diatomic molecules using the second order, third order, and renormalized third order quasiparticle APMO/PT approaches and compared our results with those previously calculated employing configuration interaction (CI), explicitly correlated and quantum Montecarlo methodologies. We found that renormalized APMO/PT methods can achieve accuracies of ∼0.35 eV for anionic systems, compared to Full-CI results, and provide a quantitative description of positron binding to anionic and highly polar species. Third order APMO/PT approaches display considerable potential to study positron binding to large molecules because of the fifth power scaling with respect to the number of basis sets. In this regard, we present additional PBE calculations of some small polar organic molecules, amino acids and DNA nucleobases. We complement our numerical assessment with formal and numerical analyses of the treatment of electron-positron correlation within the quasiparticle propagator approach
Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische
1996-01-01
The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.
Cournia, Zoe; Allen, Bryce; Sherman, Woody
2017-12-26
Accurate in silico prediction of protein-ligand binding affinities has been a primary objective of structure-based drug design for decades due to the putative value it would bring to the drug discovery process. However, computational methods have historically failed to deliver value in real-world drug discovery applications due to a variety of scientific, technical, and practical challenges. Recently, a family of approaches commonly referred to as relative binding free energy (RBFE) calculations, which rely on physics-based molecular simulations and statistical mechanics, have shown promise in reliably generating accurate predictions in the context of drug discovery projects. This advance arises from accumulating developments in the underlying scientific methods (decades of research on force fields and sampling algorithms) coupled with vast increases in computational resources (graphics processing units and cloud infrastructures). Mounting evidence from retrospective validation studies, blind challenge predictions, and prospective applications suggests that RBFE simulations can now predict the affinity differences for congeneric ligands with sufficient accuracy and throughput to deliver considerable value in hit-to-lead and lead optimization efforts. Here, we present an overview of current RBFE implementations, highlighting recent advances and remaining challenges, along with examples that emphasize practical considerations for obtaining reliable RBFE results. We focus specifically on relative binding free energies because the calculations are less computationally intensive than absolute binding free energy (ABFE) calculations and map directly onto the hit-to-lead and lead optimization processes, where the prediction of relative binding energies between a reference molecule and new ideas (virtual molecules) can be used to prioritize molecules for synthesis. We describe the critical aspects of running RBFE calculations, from both theoretical and applied perspectives
Quantum confinement effect and exciton binding energy of layered perovskite nanoplatelets
Qiang Wang
2018-02-01
Full Text Available We report the preparation of monolayer (n = 1, few-layer (n = 2–5 and 3D (n = ∞ organic lead bromide perovskite nanoplatelets (NPLs by tuning the molar ratio of methylammonium bromide (MABr and hexadecammonium bromide (HABr. The absorption spectrum of the monolayer (HA2PbBr4 perovskite NPLs shows about 138 nm blue shift from that of 3D MAPbBr3 perovskites, which is attributed to strong quantum confinement effect. We further investigate the two-photon photoluminescence (PL of the NPLs and measure the exciton binding energy of monolayer perovskite NPLs using linear absorption and two-photon PL excitation spectroscopy. The exciton binding energy of monolayer perovskite NPLs is about 218 meV, which is far larger than tens of meV in 3D lead halide perovskites.
Relativistic deformed mean-field calculation of binding energy differences of mirror nuclei
Koepf, W.; Barreiro, L.A.
1996-01-01
Binding energy differences of mirror nuclei for A=15, 17, 27, 29, 31, 33, 39 and 41 are calculated in the framework of relativistic deformed mean-field theory. The spatial components of the vector meson fields and the photon are fully taken into account in a self-consistent manner. The calculated binding energy differences are systematically smaller than the experimental values and lend support to the existence of the Okamoto-Nolen-Schiffer anomaly found decades ago in nonrelativistic calculations. For the majority of the nuclei studied, however, the results are such that the anomaly is significantly smaller than the one obtained within state-of-the-art nonrelativistic calculations. (author). 35 refs
Binding energies of double-Λ hypernuclei and ΛΛ G-matrix
Himeno, Hiroyuki; Sakuda, Toshimi; Nagata, Sinobu; Yamamoto, Yasuo.
1993-01-01
Binding energies of double-Λ hypernuclei ΛΛ 10 Be, ΛΛ 13 B and ΛΛ 6 He are calculated on the basis of G-matrix theory in finite nuclei. The core + Λ + Λ three-body model is adopted and the G-matrix for ΛΛ interaction is treated consistently with the model space. As the bare interaction the Nijmegen model D and model F are used. It is discussed that the consistency of the interaction with the model space is very important to calculate reliably the binding energies. It is shown that if the new event of double-Λ hypernuclei is interpreted as ΛΛ 13 B, model D reproduces the experimental data very well, whereas model F does not. (author)
Binding energies of sd-shell nuclei with a realistic effective Hamiltonian
Dalton, B.J.; Vary, J.P.; Baldridge, W.J.
1977-01-01
The nuclear shell model with a second-order effective Hamiltonian derived within Brueckner theory from the free nucleon-nucleon interaction is shown to yield accurate binding energies of nuclei with 16 < A < 40. This agreement is obtained by choosing the spectrum of low-lying unoccupied orbitals in a justified manner and, when necessary, by employing a statistical method to approximate the lowest eigenvalue of very large shell-model diagonalizations
Benson, Mark L.; Faver, John C.; Ucisik, Melek N.; Dashti, Danial S.; Zheng, Zheng; Merz, Kenneth M.
2012-05-01
Two families of binding affinity estimation methodologies are described which were utilized in the SAMPL3 trypsin/fragment binding affinity challenge. The first is a free energy decomposition scheme based on a thermodynamic cycle, which included separate contributions from enthalpy and entropy of binding as well as a solvent contribution. Enthalpic contributions were estimated with PM6-DH2 semiempirical quantum mechanical interaction energies, which were modified with a statistical error correction procedure. Entropic contributions were estimated with the rigid-rotor harmonic approximation, and solvent contributions to the free energy were estimated with several different methods. The second general methodology is the empirical score LISA, which contains several physics-based terms trained with the large PDBBind database of protein/ligand complexes. Here we also introduce LISA+, an updated version of LISA which, prior to scoring, classifies systems into one of four classes based on a ligand's hydrophobicity and molecular weight. Each version of the two methodologies (a total of 11 methods) was trained against a compiled set of known trypsin binders available in the Protein Data Bank to yield scaling parameters for linear regression models. Both raw and scaled scores were submitted to SAMPL3. Variants of LISA showed relatively low absolute errors but also low correlation with experiment, while the free energy decomposition methods had modest success when scaling factors were included. Nonetheless, re-scaled LISA yielded the best predictions in the challenge in terms of RMS error, and six of these models placed in the top ten best predictions by RMS error. This work highlights some of the difficulties of predicting binding affinities of small molecular fragments to protein receptors as well as the benefit of using training data.
Effect of the dielectric constant of mesoscopic particle on the exciton binding energy
Lai Zuyou; Gu Shiwei
1991-09-01
For materials with big exciton reduced mass and big dielectric constant, such as TiO 2 , the variation of dielectric constant with the radius of an ultrafine particle (UFP) is important for determining the exciton binding energy. For the first time a phenomenological formula of the dielectric constant of a UFP with its radius in mesoscopic range is put forward in order to explain the optical properties of TiO 2 UFP. (author). 22 refs, 3 figs, 1 tab
Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes
Bodee Nutho
2014-11-01
Full Text Available In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD at the molecular level using various theoretical approaches: molecular docking, molecular dynamics (MD simulations and binding free energy calculations. The molecular docking suggested four possible fisetin orientations in the cavity through its chromone or phenyl ring with two different geometries of fisetin due to the rotatable bond between the two rings. From the multiple MD results, the phenyl ring of fisetin favours its inclusion into the β-CD cavity, whilst less binding or even unbinding preference was observed in the complexes where the larger chromone ring is located in the cavity. All MM- and QM-PBSA/GBSA free energy predictions supported the more stable fisetin/β-CD complex of the bound phenyl ring. Van der Waals interaction is the key force in forming the complexes. In addition, the quantum mechanics calculations with M06-2X/6-31G(d,p clearly showed that both solvation effect and BSSE correction cannot be neglected for the energy determination of the chosen system.
Braumandl, F.
1979-01-01
The paper first discusses the energy accuracy of the BILL conversion electron spectrometer at the Grenoble high flux reactor. With an improved temperature stabilisation of the magnets, an energy accuracy of ΔE/E -5 can be reached. After this, highly exact measurements of high-energy conversion electron lines of the 200 Hg, 114 Cd, 165 Dy, 168 Er, 239 U nuclei and the 13 C, 28 Al 3 H and 92 Zr photoelectron lines were carried out. Energy calibration of the spectrometer was carried out in the 1.5 MeV to 6.5 MeV range with intensive high-energy transitions of the 200 Hg nucleus. Systematic calibration errors could be investigated by means of combinations between the calibration lines. A calibration for absolute energies was obtained by comparing low-energy gamma transitions of 200 Hg with the 411.8 keV gold standard. (orig.) [de
Electrostatics, structure prediction, and the energy landscapes for protein folding and binding.
Tsai, Min-Yeh; Zheng, Weihua; Balamurugan, D; Schafer, Nicholas P; Kim, Bobby L; Cheung, Margaret S; Wolynes, Peter G
2016-01-01
While being long in range and therefore weakly specific, electrostatic interactions are able to modulate the stability and folding landscapes of some proteins. The relevance of electrostatic forces for steering the docking of proteins to each other is widely acknowledged, however, the role of electrostatics in establishing specifically funneled landscapes and their relevance for protein structure prediction are still not clear. By introducing Debye-Hückel potentials that mimic long-range electrostatic forces into the Associative memory, Water mediated, Structure, and Energy Model (AWSEM), a transferable protein model capable of predicting tertiary structures, we assess the effects of electrostatics on the landscapes of thirteen monomeric proteins and four dimers. For the monomers, we find that adding electrostatic interactions does not improve structure prediction. Simulations of ribosomal protein S6 show, however, that folding stability depends monotonically on electrostatic strength. The trend in predicted melting temperatures of the S6 variants agrees with experimental observations. Electrostatic effects can play a range of roles in binding. The binding of the protein complex KIX-pKID is largely assisted by electrostatic interactions, which provide direct charge-charge stabilization of the native state and contribute to the funneling of the binding landscape. In contrast, for several other proteins, including the DNA-binding protein FIS, electrostatics causes frustration in the DNA-binding region, which favors its binding with DNA but not with its protein partner. This study highlights the importance of long-range electrostatics in functional responses to problems where proteins interact with their charged partners, such as DNA, RNA, as well as membranes. © 2015 The Protein Society.
Momentum distributions and binding energies for the valence orbitals of methanol
Minchinton, A.; Brion, C.E.; Weigold, E.
1981-06-01
Methanol has been studied by binary (e,2e) coincidence spectroscopy at 1200 eV using symmetric non-coplanar geometry. The binding energy spectrum has been determined in the energy range up to 46eV at azimuthal angles of 0 deg. and 7 deg. Momentum distributions measured for the valence orbitals are compared with calculations using the wave functions (essentially double-zeta quality) reported by Snyder and Basch. Agreement is generally quite good except for the outermost orbitals and the 5a' orbital which all show somewhat larger low momentum components than predicted by the calculations. This is indicative of a more spatially extended orbital than is predicted
On the linear conformal gravitation
Pal'chik, M.Ya.; Fradkin, E.S.
1984-01-01
Conformal gravitation is analyzed under the assumption that its solution possesses the property of conformal symmetry. This assumption has sense in the case of small distances and only for definite types of matter fields, namely: at special choice of matter fields and their interactions, providing a lack of conformal anomalies; or at definite magnitudes of binding constants, coinciding with the zeroes of the Gell-Mann-Low function. The field equations, of the group-theoretical natura are obtained
Peterson, K.A.; Dunning, T.H. Jr.
1995-01-01
The hydrogen bond energy and geometry of the HF dimer have been investigated using the series of correlation consistent basis sets from aug-cc-pVDZ to aug-cc-pVQZ and several theoretical methods including Moller--Plesset perturbation and coupled cluster theories. Estimates of the complete basis set (CBS) limit have been derived for the binding energy of (HF) 2 at each level of theory by utilizing the regular convergence characteristics of the correlation consistent basis sets. CBS limit hydrogen bond energies of 3.72, 4.53, 4.55, and 4.60 kcal/mol are estimated at the SCF, MP2, MP4, and CCSD(T) levels of theory, respectively. CBS limits for the intermolecular F--F distance are estimated to be 2.82, 2.74, 2.73, and 2.73 A, respectively, for the same correlation methods. The effects of basis set superposition error (BSSE) on both the binding energies and structures have also been investigated for each basis set using the standard function counterpoise (CP) method. While BSSE has a negligible effect on the intramolecular geometries, the CP-corrected F--F distance and binding energy differ significantly from the uncorrected values for the aug-cc-pVDZ basis set; these differences decrease regularly with increasing basis set size, yielding the same limits in the CBS limit. Best estimates for the equilibrium properties of the HF dimer from CCSD(T) calculations are D e =4.60 kcal/mol, R FF =2.73 A, r 1 =0.922 A, r 2 =0.920 A, Θ 1 =7 degree, and Θ 2 =111 degree
Smith, Keith; Ricaud, Benjamin; Shahid, Nauman; Rhodes, Stephen; Starr, John M.; Ibáñez, Augustin; Parra, Mario A.; Escudero, Javier; Vandergheynst, Pierre
2017-02-01
Visual short-term memory binding tasks are a promising early marker for Alzheimer’s disease (AD). To uncover functional deficits of AD in these tasks it is meaningful to first study unimpaired brain function. Electroencephalogram recordings were obtained from encoding and maintenance periods of tasks performed by healthy young volunteers. We probe the task’s transient physiological underpinnings by contrasting shape only (Shape) and shape-colour binding (Bind) conditions, displayed in the left and right sides of the screen, separately. Particularly, we introduce and implement a novel technique named Modular Dirichlet Energy (MDE) which allows robust and flexible analysis of the functional network with unprecedented temporal precision. We find that connectivity in the Bind condition is less integrated with the global network than in the Shape condition in occipital and frontal modules during the encoding period of the right screen condition. Using MDE we are able to discern driving effects in the occipital module between 100-140 ms, coinciding with the P100 visually evoked potential, followed by a driving effect in the frontal module between 140-180 ms, suggesting that the differences found constitute an information processing difference between these modules. This provides temporally precise information over a heterogeneous population in promising tasks for the detection of AD.
Actuality of the Einstein theory of gravitation
Ivanenko, D.D.
1982-01-01
Problems of actuality of the Einstein theory of gravitation are lightened. The great Einstein theory of gravitation is shown to remain a reliable base of understanding of modern physical world pattern and its inevitable further inexhaustible precising. The main GRT difficulties are enumirated: determination of reference systems, presence of singularities in the theory, absence of consistent determination of the gravity energy, impossibility of accounting the relations between atomic, gravitational and cosmological characteristics. The attention is paid to gauge, twistor problems and to unified interaction theory. The great contribution of the soviet science in the theory of gravitation is stressed
Hydrodynamics, fields and constants in gravitational theory
Stanyukovich, K.P.; Mel'nikov, V.N.
1983-01-01
Results of original inveatigations into problems of standard gravitation theory and its generalizations are presented. The main attention is paid to the application of methods of continuous media techniques in the gravitation theory; to the specification of the gravitation role in phenomena of macro- and microworld, accurate solutions in the case, when the medium is the matter, assigned by hydrodynamic energy-momentum tensor; and to accurate solutions for the case when the medium is the field. GRT generalizations are analyzed, such as the new cosmologic hypothesis which is based on the gravitation vacuum theory. Investigations are performed into the quantization of cosmological models, effects of spontaneous symmetry violation and particle production in cosmology. Graeity theory with fundamental Higgs field is suggested in the framework of which in the atomic unit number one can explain possible variations of the effective gravitational bonds, and in the gravitation bond, variations of masses of all particles
Post-Newtonian gravitational bremsstrahlung
Turner, M.; Will, C.M.
1978-01-01
We present formulae and numerical results for the gravitational radiation emitted during a low-deflection encounter between two massive bodies (''gravitational bremsstrahlung''). Our results are valid through post-Newtonian order within general relativity. We discuss in detail the gravitational waveform (transverse-traceless part of the metric perturbation tensor), the toal luminosity and total emitted energy, the angular distribution of emitted energy (antenna pattern), and the frequency spectrum. We also present a method of ''boosting'' the accuracy of these quantities to post-3/2-Newtonian order. A numerical comparison of our results with those of Peters and of Kovacs and Thorne shows that the post-Newtonian method is reliable to better than 0.1% at v=0.1c, to a few percent at v=0.35c, and to 10--20% at v=0.5c. We also compare our results with those of Smarr
On the field theoretic description of gravitation
Nieuwenhuizen, T.M.; Kleinert, H.; Jantzen, R.T.; Ruffini, R.
2008-01-01
Maxwell started to describe gravitation as a field in Minkowski space. Such an approach brought Babak and Grishchuk in 1999 the gravitational energy-momentum tensor. Simple manipulations allow the Einstein equations to take the form Aµν = (8πG/c4)Θµν, where A is the acceleration tensor and Θ, the
Gravitational Waves from Oscillons with Cuspy Potentials.
Liu, Jing; Guo, Zong-Kuan; Cai, Rong-Gen; Shiu, Gary
2018-01-19
We study the production of gravitational waves during oscillations of the inflaton around the minimum of a cuspy potential after inflation. We find that a cusp in the potential can trigger copious oscillon formation, which sources a characteristic energy spectrum of gravitational waves with double peaks. The discovery of such a double-peak spectrum could test the underlying inflationary physics.
Spallicci, Alessandro D. A. M.
2017-09-01
Comments are due on a recent paper by McGruder III (2017) in which the author deals with the concept of gravitational repulsion in the context of the Schwarzschild-Droste solution. Repulsion (deceleration) for ingoing particles into a black hole is a concept proposed several times starting from Droste himself in 1916. It is a coordinate effect appearing to an observer at a remote distance from the black hole and when coordinate time is employed. Repulsion has no bearing and relation to the local physics of the black hole, and moreover it cannot be held responsible for accelerating outgoing particles. Thereby, the energy boost of cosmic rays cannot be produced by repulsion.
On the binding energy of double Λ hypernuclei in the relativistic mean field theory
Marcos, S.; Lombard, R.J.
1997-01-01
The binding energy of two Λ hyperons bound to a nuclear core is calculated within the relativistic mean field theory. The starting point is a two body relativistic equation of the Breit type suggested by the RMFT, and corrected for the two-particle interaction. The 2 Λ correlation energy is evaluated and the contribution of the δ and φ mesons, acting solely between hyperons, to the bond energy σB ΛΛ of ( ΛΛ ) 6 He, ( ΛΛ ) 10 Be and ( ΛΛ ) 13 B is calculated. Predictions of the ΔB ΛΛ A dependence are made for heavier Λ-hypernuclei. (K.A.)
Zwanziger, Ch.; Reinhold, J.
1980-02-01
The approximate LCAO MO method of Fenske and Hall has been extended to an all-election method allowing the calculation of inner-shell binding energies of molecules and their chemical shifts. Preliminary results are given.
Interaction of gravitational waves with superconductors
Inan, N.A.; Thompson, J.J. [University of California, Schools of Natural Sciences, Merced, CA (United States); Chiao, R.Y. [University of California, Schools of Natural Sciences and Engineering, Merced, CA (United States)
2017-06-15
Applying the Helmholtz Decomposition theorem to linearized General Relativity leads to a gauge-invariant formulation where the transverse-traceless part of the metric perturbation describes gravitational waves in matter. Gravitational waves incident on a superconductor can be described by a linear London-like constituent equation characterized by a ''gravitational shear modulus'' and a corresponding plasma frequency and penetration depth. Electric-like and magnetic-like gravitational tensor fields are defined in terms of the strain field of a gravitational wave. It is shown that in the DC limit, the magnetic-like tensor field is expelled from the superconductor in a gravitational Meissner-like effect. The Cooper pair density is described by the Ginzburg-Landau theory embedded in curved space-time. The ionic lattice is modeled by quantum harmonic oscillators coupled to gravitational waves and characterized by quasi-energy eigenvalues for the phonon modes. The formulation predicts the possibility of a dynamical Casimir effect since the zero-point energy of the ionic lattice phonons is found to be modulated by the gravitational wave, in a quantum analog of a ''Weber-bar effect.'' Applying periodic thermodynamics and the Debye model in the low-temperature limit leads to a free energy density for the ionic lattice. Lastly, we relate the gravitational strain of space to the strain of matter to show that the response to a gravitational wave is far less for the Cooper pair density than for the ionic lattice. This predicts a charge separation effect in the superconductor as a result of the gravitational wave. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Zhang, Qianfan; Cui, Yi; Wang, Enge
2011-01-01
Silicon nanowires (SiNWs) have recently been shown to be promising as high capacity lithium battery anodes. SiNWs can be grown with their long axis along several different crystallographic directions. Due to distinct atomic configuration and electronic structure of SiNWs with different axial orientations, their lithium insertion behavior could be different. This paper focuses on the characteristics of single Li defects, including binding energy, diffusion barriers, and dependence on uniaxial strain in [110], [100], [111], and [112] SiNWs. Our systematic ab initio study suggests that the Si-Li interaction is weaker when the Si-Li bond direction is aligned close to the SiNW long axis. This results in the [110] and [111] SiNWs having the highest and lowest Li binding energy, respectively, and it makes the diffusion barrier along the SiNW axis lower than other pathways. Under external strain, it was found that [110] and [001] SiNWs are the most and least sensitive, respectively. For diffusion along the axial direction, the barrier increases (decreases) under tension (compression). This feature results in a considerable difference in the magnitude of the energy barrier along different diffusion pathways. © 2011 American Chemical Society.
Zhang, Qianfan
2011-05-19
Silicon nanowires (SiNWs) have recently been shown to be promising as high capacity lithium battery anodes. SiNWs can be grown with their long axis along several different crystallographic directions. Due to distinct atomic configuration and electronic structure of SiNWs with different axial orientations, their lithium insertion behavior could be different. This paper focuses on the characteristics of single Li defects, including binding energy, diffusion barriers, and dependence on uniaxial strain in [110], [100], [111], and [112] SiNWs. Our systematic ab initio study suggests that the Si-Li interaction is weaker when the Si-Li bond direction is aligned close to the SiNW long axis. This results in the [110] and [111] SiNWs having the highest and lowest Li binding energy, respectively, and it makes the diffusion barrier along the SiNW axis lower than other pathways. Under external strain, it was found that [110] and [001] SiNWs are the most and least sensitive, respectively. For diffusion along the axial direction, the barrier increases (decreases) under tension (compression). This feature results in a considerable difference in the magnitude of the energy barrier along different diffusion pathways. © 2011 American Chemical Society.
Vivcharuk, Victor; Tomberli, Bruno; Tolokh, Igor S.; Gray, C. G.
2008-03-01
Molecular dynamics (MD) simulations are used to study the interaction of a zwitterionic palmitoyl-oleoyl-phosphatidylcholine (POPC) bilayer with the cationic antimicrobial peptide bovine lactoferricin (LFCinB) in a 100 mM NaCl solution at 310 K. The interaction of LFCinB with POPC is used as a model system for studying the details of membrane-peptide interactions, with the peptide selected because of its antimicrobial nature. Seventy-two 3 ns MD simulations, with six orientations of LFCinB at 12 different distances from a POPC membrane, are carried out to determine the potential of mean force (PMF) or free energy profile for the peptide as a function of the distance between LFCinB and the membrane surface. To calculate the PMF for this relatively large system a new variant of constrained MD and thermodynamic integration is developed. A simplified method for relating the PMF to the LFCinB-membrane binding free energy is described and used to predict a free energy of adsorption (or binding) of -1.05±0.39kcal/mol , and corresponding maximum binding force of about 20 pN, for LFCinB-POPC. The contributions of the ions-LFCinB and the water-LFCinB interactions to the PMF are discussed. The method developed will be a useful starting point for future work simulating peptides interacting with charged membranes and interactions involved in the penetration of membranes, features necessary to understand in order to rationally design peptides as potential alternatives to traditional antibiotics.
Casten, R. F.; Cakirli, R. B.
2009-03-01
Understanding the development of configuration mixing, coherence, collectivity, and deformation in nuclei is one of the crucial challenges in nuclear structure physics, and one which has become all the more important with the advent of next generation facilities for the study of exotic nuclei. We will discuss recent work on phase/shape transitional behavior in nuclei, and the role of changes in sub-shell structure in mediating such transitional regions. We will also discuss a newly found, much deeper, link between nuclear structure and nuclear binding energies.
Simulation of core-level binding energy shifts in germanium-doped lead telluride crystals
Zyubin, A.S.; Dedyulin, S.N.; Yashina, L.V.; Shtanov, V.I.
2007-01-01
To simulate the changes in core-level binding energies in germanium-doped lead telluride, cluster calculations of the changes in the electrostatic potential at the corresponding centers have been performed. Different locations of the Ge atom in the crystal bulk have been considered: near vacancies, near another dopant site, and near the surface. For calculating the potential in the clusters that model the bulk and the surface of the lead telluride crystal (c-PbTe), the electron density obtained in the framework of the Hartree-Fock and hybrid density functional theory (DFT) methods has been used [ru
Accurate core-electron binding energy shifts from density functional theory
Takahata, Yuji; Marques, Alberto Dos Santos
2010-01-01
Current review covers description of density functional methods of calculation of accurate core-electron binding energy (CEBE) of second and third row atoms; applications of calculated CEBEs and CEBE shifts (ΔCEBEs) in elucidation of topics such as: hydrogen-bonding, peptide bond, polymers, DNA bases, Hammett substituent (σ) constants, inductive and resonance effects, quantitative structure activity relationship (QSAR), and solid state effect (WD). This review limits itself to works of mainly Chong and his coworkers for the period post-2002. It is not a fully comprehensive account of the current state of the art.
Sørensen, Jesper; Hamelberg, Donald; McCammon, J. Andrew
experimental results have helped to explain this aberrant behavior of TTR, however, structural insights of the amyloidgenic process are still lacking. Therefore, we have used all-atom molecular dynamics simulation and free energy calculations to study the initial phase of this process. We have calculated......Many questions about the nature of aggregation and the proteins that are involved in these events are still left unanswered. One of the proteins that is known to form amyloids is Transthyretine (TTR), the secondary transporter of thyroxine and transporter of retinol-binding-protein. Several...
Folding model analysis of Λ binding energies and three-body ΛNN force
Mian, M.; Rahman Khan, M.Z.
1988-02-01
Working within the framework of the folding model, we analyze the Λ binding energy data of light hypernuclei with effective two-body ΛN plus three-body ΛNN interaction. The two-body density for the core nucleus required for evaluating the three-body force contribution is obtained in terms of the centre of mass pair correlation. It is found that except for Λ 5 He the data are fairly well explained. The three-body force seems to account for the density dependence of the effective two-body ΛN interaction proposed earlier. (author). 13 refs, 2 tabs
On geometrized gravitation theories
Logunov, A.A.; Folomeshkin, V.N.
1977-01-01
General properties of the geometrized gravitation theories have been considered. Geometrization of the theory is realized only to the extent that by necessity follows from an experiment (geometrization of the density of the matter Lagrangian only). Aor a general case the gravitation field equations and the equations of motion for matter are formulated in the different Riemann spaces. A covariant formulation of the energy-momentum conservation laws is given in an arbitrary geometrized theory. The noncovariant notion of ''pseudotensor'' is not required in formulating the conservation laws. It is shown that in the general case (i.e., when there is an explicit dependence of the matter Lagrangian density on the covariant derivatives) a symmetric energy-momentum tensor of the matter is explicitly dependent on the curvature tensor. There are enlisted different geometrized theories that describe a known set of the experimental facts. The properties of one of the versions of the quasilinear geometrized theory that describes the experimental facts are considered. In such a theory the fundamental static spherically symmetrical solution has a singularity only in the coordinate origin. The theory permits to create a satisfactory model of the homogeneous nonstationary Universe
Reaction of hydrogen with Ag(111): binding states, minimum energy paths, and kinetics.
Montoya, Alejandro; Schlunke, Anna; Haynes, Brian S
2006-08-31
The interaction of atomic and molecular hydrogen with the Ag(111) surface is studied using periodic density functional total-energy calculations. This paper focuses on the site preference for adsorption, ordered structures, and energy barriers for H diffusion and H recombination. Chemisorbed H atoms are unstable with respect to the H(2) molecule in all adsorption sites below monolayer coverage. The three-hollow sites are energetically the most favorable for H chemisorption. The binding energy of H to the surface decreases slightly up to one monolayer, suggesting a small repulsive H-H interaction on nonadjacent sites. Subsurface and vacancy sites are energetically less favorable for H adsorption than on-top sites. Recombination of chemisorbed H atoms leads to the formation of gas-phase H(2) with no molecular chemisorbed state. Recombination is an exothermic process and occurs on the bridge site with a pronounced energy barrier. This energy barrier is significantly higher than that inferred from experimental temperature-programmed desorption (TPD) studies. However, there is significant permeability of H atoms through the recombination energy barrier at low temperatures, thus increasing the rate constant for H(2) desorption due to quantum tunneling effects, and improving the agreement between experiment and theory.
Gravitational-wave mediated preheating
Alexander, Stephon [Center for Cosmic Origins and Department of Physics and Astronomy, Dartmouth College, Hanover, NH 03755 (United States); Cormack, Sam, E-mail: samuel.c.cormack.gr@dartmouth.edu [Center for Cosmic Origins and Department of Physics and Astronomy, Dartmouth College, Hanover, NH 03755 (United States); Marcianò, Antonino [Center for Field Theory and Particle Physics & Department of Physics, Fudan University, 200433 Shanghai (China); Yunes, Nicolás [Department of Physics, Montana State University, Bozeman, MT 59717 (United States); Kavli Institute for Theoretical Physics, University of California, Santa Barbara, CA 93106 (United States)
2015-04-09
We propose a new preheating mechanism through the coupling of the gravitational field to both the inflaton and matter fields, without direct inflaton–matter couplings. The inflaton transfers power to the matter fields through interactions with gravitational waves, which are exponentially enhanced due to an inflation–graviton coupling. One such coupling is the product of the inflaton to the Pontryagin density, as in dynamical Chern–Simons gravity. The energy scales involved are constrained by requiring that preheating happens fast during matter domination.
Modified entropic gravitation in superconductors
Matos, Clovis Jacinto de
2012-01-01
Verlinde recently developed a theoretical account of gravitation in terms of an entropic force. The central element in Verlinde’s derivation is information and its relation with entropy through the holographic principle. The application of this approach to the case of superconductors requires to take into account that information associated with superconductor’s quantum vacuum energy is not stored on Planck size surface elements, but in four volume cells with Planck-Einstein size. This has profound consequences on the type of gravitational force generated by the quantum vacuum condensate in superconductors, which is closely related with the cosmological repulsive acceleration responsible for the accelerated expansion of the Universe. Remarkably this new gravitational type force depends on the level of breaking of the weak equivalence principle for cooper pairs in a given superconducting material, which was previously derived by the author starting from similar principles. It is also shown that this new gravitational force can be interpreted as a surface force. The experimental detection of this new repulsive gravitational-type force appears to be challenging.
Prevention of gravitational collapse
Moffat, J.W.; Taylor, J.G.
1981-01-01
We apply a new theory of gravitation to the question of gravitational collapse to show that collapse is prevented in this theory under very reasonable conditions. This result also extends to prevent ultimate collapse of the Universe. (orig.)
While black holes are (almost) being detected and are increasingly used to model high energy astrophysical phenomena, naked singularities have turned into a topic of active discussion, aimed at understanding their structure and implications. Recent developments here are reviewed, indicating future directions.
Kumar, K.P.; Chatterji, D.
1990-01-01
Terbium(III) upon complexation with guanosine 5'-triphosphate showed remarkable enhancement of fluorescence emission at 488 and 545 nm when excited at 295 nm. Analysis of the binding data yielded a value for the mean K d between Tb(III) and GTP of 0.2 μM, with three binding sites for TB(III) on GTP. 31 P and 1 H NMR measurements revealed that Tb(III) mainly binds the phosphate moiety of GTP. Fluorescence titration of the emission signals of the TbGTP complex with varying concentrations of Escherichia coli RNA polymerase resulted in a K d values of 4 μM between the TbGTP and the enzyme. It was observed that TbGTP can be incorporated in the place of GTP during E. coli RNA polymerase catalyzed abortive synthesis of dinucleotide tetraphosphate at T7A2 promoter. Both the substrate TbGTP and the inhibitor of the initiation of transcription rifampicin bind to the β-subunit of E. coli RNA polymerase. This allows the measurement of the fluorescence excited-state energy transfer from the donor TbGTP-RNA polymerase to the acceptor rifampicin. Both emission bands of Tb(III) overlap with the rifampicin absorption, and the distances at 50% efficiency of energy transfer were calculated to be 28 and 24 angstrom for the 488- and 545-nm emission bands, respectively. The distance between the substrate binding site and the rifampicin binding site on the β-subunit of E. coli RNA polymerase was measured to be around 30 angstrom. This suggest that the nature of inhibition of transcription by rifampicin is essentially noncompetitive with the substrate
Energy spectrum of two-dimensional tight-binding electrons in a spatially varying magnetic field
Oh, G.Y.; Lee, M.H.
1996-01-01
The electronic energy spectrum of a two-dimensional lattice in a spatially varying magnetic field is studied within the framework of the tight-binding model by using the scheme of the transfer matrix. It is found that, in comparison with the case of a uniform magnetic field, the energy spectrum exhibits more complicated behavior; band broadening (or gap closing) and band splitting (or gap opening) occur depending on characteristic parameters of the lattice. The origin of these phenomena lies in the existence of direct touching and indirect overlapping between neighboring subbands. Dependence of direct touching and indirect overlapping, and thus the electronic band structure together with the density of states, on characteristic parameters of the lattice is elucidated in detail. copyright 1996 The American Physical Society
Effect of geometry on the pressure induced donor binding energy in semiconductor nanostructures
Kalpana, P.; Jayakumar, K.; Nithiananthi, P.
2015-09-01
The effect of geometry on an on-center hydrogenic donor impurity in a GaAs/(Ga,Al)As quantum wire (QWW) and quantum dot (QD) under the influence of Γ-X band mixing due to an applied hydrostatic pressure is theoretically studied. Numerical calculations are performed in an effective mass approximation. The ground state impurity energy is obtained by variational procedure. Both the effects of pressure and geometry are to exert an additional confinement on the impurity inside the wire as well as dot. We found that the donor binding energy is modified by the geometrical effects as well as by the confining potential when it is subjected to external pressure. The results are presented and discussed.
4He binding energy calculation including full tensor-force effects
Fonseca, A. C.
1989-09-01
The four-body equations of Alt, Grassberger, and Sandhas are solved in the version where the (2)+(2) subamplitudes are treated exactly by convolution, using one-term separable Yamaguchy nucleon-nucleon potentials in the 1S0 and 3S1-3D1 channels. The resulting jp=1/2+ and (3/2+ three-body subamplitudes are represented in a separable form using the energy-dependent pole expansion. Converged bound-state results are calculated for the first time using the full interaction, and are compared with those obtained from a simplified treatment of the tensor force. The Tjon line that correlates three-nucleon and four-nucleon binding energies is shown using different nucleon-nucleon potentials. In all calculations the Coulomb force has been neglected.
Ngo, Son Tung; Mai, Binh Khanh; Hiep, Dinh Minh; Li, Mai Suan
2015-10-01
The binding mechanism of AC1NX476 to HIV-1 protease wild type and mutations was studied by the docking and molecular dynamics simulations. The binding free energy was calculated using the double-annihilation binding free energy method. It is shown that the binding affinity of AC1NX476 to wild type is higher than not only ritonavir but also darunavir, making AC1NX476 become attractive candidate for HIV treatment. Our theoretical results are in excellent agreement with the experimental data as the correlation coefficient between calculated and experimentally measured binding free energies R = 0.993. Residues Asp25-A, Asp29-A, Asp30-A, Ile47-A, Gly48-A, and Val50-A from chain A, and Asp25-B from chain B play a crucial role in the ligand binding. The mutations were found to reduce the receptor-ligand interaction by widening the binding cavity, and the binding propensity is mainly driven by the van der Waals interaction. Our finding may be useful for designing potential drugs to combat with HIV. © 2015 John Wiley & Sons A/S.
An accurate redetermination of the sup 1 sup 1 sup 8 Sn binding energy
Borzakov, S B; Faikow-Stanczyk, H; Grigoriev, Y V; Panteleev, T; Pospísil, S; Smotritsky, L M; Telezhnikov, S A
2002-01-01
The energy of well-known strong gamma line from sup 1 sup 9 sup 8 Au, the 'gold standard', has been modified in the light of new adjustments in the fundamental constants and the value of 411.80176(12) keV was determined, which is 0.29 eV lower than the latest 1999 value. An energy calibration procedure for determining the neutron binding energy, B sub n , from complicated (n, gamma) spectra has been developed. A mathematically simple minimization function consisting only of terms having as parameters the coefficients of the energy calibration curve (polynomial) is used. A priori information about the relationships among the energies of different peaks on the spectrum is taken into account by a Monte-Carlo simulation. The procedure was used in obtaining B sub n for sup 1 sup 1 sup 8 Sn. The gamma-ray spectrum from thermal neutron radiative capture by sup 1 sup 1 sup 7 Sn has been measured on the IBR-2 pulsed reactor. gamma-rays were detected by a 72 cm sup 3 HPGe detector. For a better determination of B sub n...
CaFE: a tool for binding affinity prediction using end-point free energy methods.
Liu, Hui; Hou, Tingjun
2016-07-15
Accurate prediction of binding free energy is of particular importance to computational biology and structure-based drug design. Among those methods for binding affinity predictions, the end-point approaches, such as MM/PBSA and LIE, have been widely used because they can achieve a good balance between prediction accuracy and computational cost. Here we present an easy-to-use pipeline tool named Calculation of Free Energy (CaFE) to conduct MM/PBSA and LIE calculations. Powered by the VMD and NAMD programs, CaFE is able to handle numerous static coordinate and molecular dynamics trajectory file formats generated by different molecular simulation packages and supports various force field parameters. CaFE source code and documentation are freely available under the GNU General Public License via GitHub at https://github.com/huiliucode/cafe_plugin It is a VMD plugin written in Tcl and the usage is platform-independent. tingjunhou@zju.edu.cn. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.
Heide, P.A.W. van der
2006-01-01
An extensive re-evaluation of XPS binding energies (BE's) and binding energy shifts (ΔBE's) from metals, oxides and the carbonates of the group II, III and IVA elements (exceptions are Be, Mg and Hf) has been carried out using a substrate specific BE referencing approach. From this, O-1s BE's are found to fall into surface oxide, bulk oxide and carbonate groupings, with bulk oxides showing the lowest BE's followed by surface oxides (+∼1.5 eV) and then carbonates (+∼3.0 eV). The O-1s BE's from the bulk oxides also appear to scale with 1/d, where d is inter-atomic distance. The same is noted in the ΔBE's observed from the metallic counterparts during oxidation of the elemental surfaces. This, and the decreasing BE exhibited by Ca, Sr and Ba on oxidation is explained within the charge potential model as resulting from competing inter- and intra-atomic effects, and is shown to be consistent with partial covalency arguments utilizing Madulung potentials. The ΔBE's also fall into groups according to the elements location in the periodic table, i.e. s, p or d block. These trends open up the possibility of approximating ΔBE's arising from initial and final state effects, and bond distances
Ridgely, Charles T.
2011-01-01
When two gravitating bodies reside in a material medium, Newton's law of universal gravitation must be modified to account for the presence of the medium. A modified expression of Newton's law is known in the literature, but lacks a clear connection with existing gravitational theory. Newton's law in the presence of a homogeneous material medium…
Detection of gravitational radiation
Holten, J.W. van [ed.
1994-12-31
In this report the main contributions presented at the named symposium are collected. These concern astrophysical sources of gravitational radiation, ultracryogenic gravitational wave experiments, read out and data analysis of gravitational wave antennas, cryogenic aspects of large mass cooling to mK temperatures, and metallurgical and engineering aspects of large Cu structure manufacturing. (HSI).
Detection of gravitational radiation
Holten, J.W. van
1994-01-01
In this report the main contributions presented at the named symposium are collected. These concern astrophysical sources of gravitational radiation, ultracryogenic gravitational wave experiments, read out and data analysis of gravitational wave antennas, cryogenic aspects of large mass cooling to mK temperatures, and metallurgical and engineering aspects of large Cu structure manufacturing. (HSI)
Relativity theory and gravitation
Bondi, H.
1986-01-01
The paper on relativity theory and gravitation is presented as a preface to the first of the articles submitted to the Journal on general relativity. Newtonian gravitation and and observation, relativity, and the sources of the gravitational field, are all discussed. (UK)
Primordial gravitational waves, BICEP2 and beyond
2016-01-07
Jan 7, 2016 ... Observations of the imprints of primordial gravitational waves on the ... the cosmic microwave background can provide us with unambiguous clues to the ... by the stress–energy tensor) can be classified, for instance, based on ...
Quantum fluctuations of some gravitational waves
Enginer, Y.; Hortacsu, M.; Kaya, R.; Ozdemir, N.; Ulker, K.; Yapiskan, B.
1998-01-01
We review our previous work on the the calculation of the stress-energy tensor for a scalar particle in the background metric of different types of spherical impulsive, spherical shock and plane impulsive gravitational waves.
Thermal gravitational waves in accelerating universe
B Ghayour
2013-10-01
Full Text Available Gravitational waves are considered in thermal vacuum state. The amplitude and spectral energy density of gravitational waves are found enhanced in thermal vacuum state compared to its zero temperature counterpart. Therefore, the allowed amount of enhancement depends on the upper bound of WMAP-5 and WMAP-7 for the amplitude and spectral energy density of gravitational waves. The enhancement of amplitude and spectral energy density of the waves in thermal vacuum state is consistent with current accelerating phase of the universe. The enhancement feature of amplitude and spectral energy density of the waves is independent of the expansion model of the universe and hence the thermal effect accounts for it. Therefore, existence of thermal gravitational waves is not ruled out
Suyu, S. H.; Marshall, P. J.; Auger, M. W.; Hilbert, S.; Blandford, R. D.; Koopmans, L. V. E.; Fassnacht, C. D.; Treu, T.
2010-01-01
Strong gravitational lens systems with measured time delays between the multiple images provide a method for measuring the "time-delay distance" to the lens, and thus the Hubble constant. We present a Bayesian analysis of the strong gravitational lens system B1608+656, incorporating (1) new, deep
Deng, Nanjie; Flynn, William F; Xia, Junchao; Vijayan, R S K; Zhang, Baofeng; He, Peng; Mentes, Ahmet; Gallicchio, Emilio; Levy, Ronald M
2016-09-01
We describe binding free energy calculations in the D3R Grand Challenge 2015 for blind prediction of the binding affinities of 180 ligands to Hsp90. The present D3R challenge was built around experimental datasets involving Heat shock protein (Hsp) 90, an ATP-dependent molecular chaperone which is an important anticancer drug target. The Hsp90 ATP binding site is known to be a challenging target for accurate calculations of ligand binding affinities because of the ligand-dependent conformational changes in the binding site, the presence of ordered waters and the broad chemical diversity of ligands that can bind at this site. Our primary focus here is to distinguish binders from nonbinders. Large scale absolute binding free energy calculations that cover over 3000 protein-ligand complexes were performed using the BEDAM method starting from docked structures generated by Glide docking. Although the ligand dataset in this study resembles an intermediate to late stage lead optimization project while the BEDAM method is mainly developed for early stage virtual screening of hit molecules, the BEDAM binding free energy scoring has resulted in a moderate enrichment of ligand screening against this challenging drug target. Results show that, using a statistical mechanics based free energy method like BEDAM starting from docked poses offers better enrichment than classical docking scoring functions and rescoring methods like Prime MM-GBSA for the Hsp90 data set in this blind challenge. Importantly, among the three methods tested here, only the mean value of the BEDAM binding free energy scores is able to separate the large group of binders from the small group of nonbinders with a gap of 2.4 kcal/mol. None of the three methods that we have tested provided accurate ranking of the affinities of the 147 active compounds. We discuss the possible sources of errors in the binding free energy calculations. The study suggests that BEDAM can be used strategically to discriminate
Gravitational waves in hybrid quintessential inflationary models
Sa, Paulo M [Departamento de Fisica, Faculdade de Ciencias e Tecnologia, Universidade do Algarve, Campus de Gambelas, 8005-139 Faro (Portugal); Henriques, Alfredo B, E-mail: pmsa@ualg.pt, E-mail: alfredo.henriques@ist.utl.pt [Centro Multidisciplinar de Astrofisica - CENTRA and Departamento de Fisica, Instituto Superior Tecnico, UTL, Av. Rovisco Pais, 1049-001 Lisboa (Portugal)
2011-09-22
The generation of primordial gravitational waves is investigated within the hybrid quintessential inflationary model. Using the method of continuous Bogoliubov coefficients, we calculate the full gravitational-wave energy spectrum. The post-inflationary kination period, characteristic of quintessential inflationary models, leaves a clear signature on the spectrum, namely, a sharp rise of the gravitational-wave spectral energy density {Omega}{sub GW} at high frequencies. For appropriate values of the parameters of the model, {Omega}{sub GW} can be as high as 10{sup -12} in the MHz-GHz range of frequencies.
Gravitational waves in hybrid quintessential inflationary models
Sa, Paulo M; Henriques, Alfredo B
2011-01-01
The generation of primordial gravitational waves is investigated within the hybrid quintessential inflationary model. Using the method of continuous Bogoliubov coefficients, we calculate the full gravitational-wave energy spectrum. The post-inflationary kination period, characteristic of quintessential inflationary models, leaves a clear signature on the spectrum, namely, a sharp rise of the gravitational-wave spectral energy density Ω GW at high frequencies. For appropriate values of the parameters of the model, Ω GW can be as high as 10 -12 in the MHz-GHz range of frequencies.
Duan, Lili; Liu, Xiao; Zhang, John Z H
2016-05-04
Efficient and reliable calculation of protein-ligand binding free energy is a grand challenge in computational biology and is of critical importance in drug design and many other molecular recognition problems. The main challenge lies in the calculation of entropic contribution to protein-ligand binding or interaction systems. In this report, we present a new interaction entropy method which is theoretically rigorous, computationally efficient, and numerically reliable for calculating entropic contribution to free energy in protein-ligand binding and other interaction processes. Drastically different from the widely employed but extremely expensive normal mode method for calculating entropy change in protein-ligand binding, the new method calculates the entropic component (interaction entropy or -TΔS) of the binding free energy directly from molecular dynamics simulation without any extra computational cost. Extensive study of over a dozen randomly selected protein-ligand binding systems demonstrated that this interaction entropy method is both computationally efficient and numerically reliable and is vastly superior to the standard normal mode approach. This interaction entropy paradigm introduces a novel and intuitive conceptual understanding of the entropic effect in protein-ligand binding and other general interaction systems as well as a practical method for highly efficient calculation of this effect.
UCN gravitational spectrometer
Kawabata, Yuji
1988-01-01
Concept design is carried out of two types of ultra cold neutron scallering equipment using the fall-focusing principle. One of the systems comprises a vertical gravitational spectrometer and the other includes a horizontal gravitation analyzer. A study is made of their performance and the following results are obtained. Fall-focusing type ultra cold neutron scattering equipment can achieve a high accuracy for measurement of energy and momentum. Compared with conventional neutron scattering systems, this type of equipment can use neutron very efficiently because scattered neutrons within a larger solid angle can be used. The maximum solid angle is nearly 4π and 2π for the vertical and horizontal type, respectively. Another feature is that the size of equipment can be reduced. In the present concept design, the equipment is spherical with a diameter of about 1 m, as compared with NESSIE which is 6.7 m in length and 4.85 m in height with about the same accuracy. Two horizontal analyzers and a vertical spectroscope are proposed. They are suitable for angle-dependent non-elastic scattering in the neutron velocity range of 6∼15 m/s, pure elastic scattering in the range of 4∼7 m/s, or angle-integration non-elastic scattering in the range of 4∼15 m/s. (N.K.)
Production of gravitation waves by electromagnetic radiation
Buchner, K.; Rosca, R.
1980-01-01
An exact solution of Einstein's equations is presented that corresponds to an axisymmetric bundle of electromagnetic waves with finite cross section. Outside this bundle, there is gravitational radiation parallel to the electromagnetic radiation. If no static electromagnetic fields are present, the frequency of the gravitational waves is twice the frequency of the electromagnetic waves. Einstein's energy complex vanishes identically. The covariant energy complex, however, yields also a radial momentum. (author)
Calculation of absolute protein-ligand binding free energy using distributed replica sampling.
Rodinger, Tomas; Howell, P Lynne; Pomès, Régis
2008-10-21
Distributed replica sampling [T. Rodinger et al., J. Chem. Theory Comput. 2, 725 (2006)] is a simple and general scheme for Boltzmann sampling of conformational space by computer simulation in which multiple replicas of the system undergo a random walk in reaction coordinate or temperature space. Individual replicas are linked through a generalized Hamiltonian containing an extra potential energy term or bias which depends on the distribution of all replicas, thus enforcing the desired sampling distribution along the coordinate or parameter of interest regardless of free energy barriers. In contrast to replica exchange methods, efficient implementation of the algorithm does not require synchronicity of the individual simulations. The algorithm is inherently suited for large-scale simulations using shared or heterogeneous computing platforms such as a distributed network. In this work, we build on our original algorithm by introducing Boltzmann-weighted jumping, which allows moves of a larger magnitude and thus enhances sampling efficiency along the reaction coordinate. The approach is demonstrated using a realistic and biologically relevant application; we calculate the standard binding free energy of benzene to the L99A mutant of T4 lysozyme. Distributed replica sampling is used in conjunction with thermodynamic integration to compute the potential of mean force for extracting the ligand from protein and solvent along a nonphysical spatial coordinate. Dynamic treatment of the reaction coordinate leads to faster statistical convergence of the potential of mean force than a conventional static coordinate, which suffers from slow transitions on a rugged potential energy surface.
Gravity's kiss the detection of gravitational waves
Collins, Harry
2017-01-01
Scientists have been trying to confirm the existence of gravitational waves for fifty years. Then, in September 2015, came a "very interesting event" (as the cautious subject line in a physicist's email read) that proved to be the first detection of gravitational waves. In Gravity's Kiss, Harry Collins -- who has been watching the science of gravitational wave detection for forty-three of those fifty years and has written three previous books about it -- offers a final, fascinating account, written in real time, of the unfolding of one of the most remarkable scientific discoveries ever made. Predicted by Einstein in his theory of general relativity, gravitational waves carry energy from the collision or explosion of stars. Dying binary stars, for example, rotate faster and faster around each other until they merge, emitting a burst of gravitational waves. It is only with the development of extraordinarily sensitive, highly sophisticated detectors that physicists can now confirm Einstein's prediction. This is...
Gravitational waves in cold dark matter
Flauger, Raphael; Weinberg, Steven
2018-06-01
We study the effects of cold dark matter on the propagation of gravitational waves of astrophysical and primordial origin. We show that the dominant effect of cold dark matter on gravitational waves from astrophysical sources is a small frequency dependent modification of the propagation speed of gravitational waves. However, the magnitude of the effect is too small to be detected in the near future. We furthermore show that the spectrum of primordial gravitational waves in principle contains detailed information about the properties of dark matter. However, depending on the wavelength, the effects are either suppressed because the dark matter is highly nonrelativistic or because it contributes a small fraction of the energy density of the universe. As a consequence, the effects of cold dark matter on primordial gravitational waves in practice also appear too small to be detectable.
Bechstedt, F.; Enderlein, R.; Wischnewski, R.
1981-01-01
Core electron binding energies Esup(B) with respect to the vacuum level and their chemical shifts are calculated for the least bound core levels of cations and anions of cubic Asub(N)Bsub(8-N) semiconductors. Starting from the HF-binding energy of the free atom absolute values of Esup(B) are obtained by adding core level shifts and relaxation energies. Core level shifts are calculated by means of an electrostatic model with ionic and bond charges according to Phillips' bond charge model. For the calculation of relaxation energies the linear dielectric theory of electronic polarization is applied. Valence and core electrons, and diagonal and non-diagonal screening are taken into account. The theoretical results for chemical shifts of binding energies are compared with experimental values from XPS-measurements corrected by work function data. Good agreement is obtained in all cases within the error limit of about one eV. Chemical and atomic trends of core level shifts, relaxation energies, and binding energies are discussed in terms of changes of atomic and solid state parameters. Chemical shifts and relaxation energies are predicted for various ternary Asub(N)Bsub(8-N) compounds. (author)
Borodin, Oleg
2009-09-10
A number of correlations between heat of vaporization (H(vap)), cation-anion binding energy (E(+/-)), molar volume (V(m)), self-diffusion coefficient (D), and ionic conductivity for 29 ionic liquids have been investigated using molecular dynamics (MD) simulations that employed accurate and validated many-body polarizable force fields. A significant correlation between D and H(vap) has been found, while the best correlation was found for -log(DV(m)) vs H(vap) + 0.28E(+/-). A combination of enthalpy of vaporization and a fraction of the cation-anion binding energy was suggested as a measure of the effective cohesive energy for ionic liquids. A deviation of some ILs from the reported master curve is explained based upon ion packing and proposed diffusion pathways. No general correlations were found between the ion diffusion coefficient and molecular volume or the diffusion coefficient and cation/anion binding energy.
Theory of gravitational interactions
Gasperini, Maurizio
2017-01-01
This is the second edition of a well-received book that is a modern, self-contained introduction to the theory of gravitational interactions. The new edition includes more details on gravitational waves of cosmological origin, the so-called brane world scenario, and gravitational time-delay effects. The first part of the book follows the traditional presentation of general relativity as a geometric theory of the macroscopic gravitational field, while the second, more advanced part discusses the deep analogies (and differences) between a geometric theory of gravity and the “gauge” theories of the other fundamental interactions. This fills a gap within the traditional approach to general relativity which usually leaves students puzzled about the role of gravity. The required notions of differential geometry are reduced to the minimum, allowing room for aspects of gravitational physics of current phenomenological and theoretical interest, such as the properties of gravitational waves, the gravitational inter...
Tabassum, Nargis; Ma, Qianyun; Wu, Guanzhao; Jiang, Tao; Yu, Rilei
2017-09-01
Nicotinic acetylcholine receptors (nAChRs) belong to the Cys-loop receptor family and are important drug targets for the treatment of neurological diseases. However, the precise determinants of the binding efficacies of ligands for these receptors are unclear. Therefore, in this study, the binding energy profiles of various ligands (full agonists, partial agonists, and antagonists) were quantified by docking those ligands with structural ensembles of the α7 nAChR exhibiting different degrees of C-loop closure. This approximate treatment of interactions suggested that full agonists, partial agonists, and antagonists of the α7 nAChR possess distinctive binding energy profiles. Results from docking revealed that ligand binding efficacy may be related to the capacity of the ligand to stabilize conformational states with a closed C loop.
Gravitational lensing and extra dimensions
He, X-G.; University of Melbourne, Parkville, VIC; Joshi, G.C.; McKellar, B.H.J.
1999-08-01
We study gravitational tensing and the bending of light in low energy scale (M s ) gravity theories with extra space-time dimensions 'n'. We find that due to the presence of spin-2 Kaluza-Klein states from compactification, a correction to the deflection angle with a strong quadratic dependence on the photon energy is introduced. No deviation from the Einstein General Relativity prediction for the deflection angle for photons grazing the Sun in the visible band with 15% accuracy (90% c.l.) implies that the scale M s has to be larger than 1.4(2/(n-2)) 1/4 TeV and approximately 4 TeV for n=2. This lower bound is comparable with that from collider physics constraints. Gravitational tensing experiments with higher energy photons can provide stronger constraints. (authors)
Experimental hint for gravitational CP violation
Gharibyan, Vahagn [Deutsches Elektronen-Synchrotron, Hamburg (Germany). MDI Group
2016-01-15
An equality of particle and antiparticle gravitational interactions holds in general relativity and is supported by indirect observations. Gravity dependence on rotation or spin direction is experimentally constrained only at low energies. Here a method based on high energy Compton scattering is developed to measure the gravitational interaction of accelerated charged particles. Within that formalism the Compton spectra measured at HERA rule out the positron's anti-gravity and hint for a gravitational CP violation around 13 GeV energies, at a maximal level of 1.3±0.2% for the charge and 0.68±0.09% for the space parity. A stronger gravitational coupling to left helicity electrons relative to right helicity positrons is detected.
Experimental hint for gravitational CP violation
Gharibyan, Vahagn
2016-01-01
An equality of particle and antiparticle gravitational interactions holds in general relativity and is supported by indirect observations. Gravity dependence on rotation or spin direction is experimentally constrained only at low energies. Here a method based on high energy Compton scattering is developed to measure the gravitational interaction of accelerated charged particles. Within that formalism the Compton spectra measured at HERA rule out the positron's anti-gravity and hint for a gravitational CP violation around 13 GeV energies, at a maximal level of 1.3±0.2% for the charge and 0.68±0.09% for the space parity. A stronger gravitational coupling to left helicity electrons relative to right helicity positrons is detected.
Augousti, A. T.; Radosz, A.; Ostasiewicz, K.
2011-01-01
By using the symmetry and time-independence properties of Schwarzschild spacetime it is demonstrated that an energy conservation law may be expressed in terms of local velocity. From this form three important results may be derived very concisely. This highlights analogies and differences between relativistic and classical approaches to mechanics…
Adrien Nicolaï
Full Text Available ATP regulates the function of many proteins in the cell by transducing its binding and hydrolysis energies into protein conformational changes by mechanisms which are challenging to identify at the atomic scale. Based on molecular dynamics (MD simulations, a method is proposed to analyze the structural changes induced by ATP binding to a protein by computing the effective free-energy landscape (FEL of a subset of its coordinates along its amino-acid sequence. The method is applied to characterize the mechanism by which the binding of ATP to the nucleotide-binding domain (NBD of Hsp70 propagates a signal to its substrate-binding domain (SBD. Unbiased MD simulations were performed for Hsp70-DnaK chaperone in nucleotide-free, ADP-bound and ATP-bound states. The simulations revealed that the SBD does not interact with the NBD for DnaK in its nucleotide-free and ADP-bound states whereas the docking of the SBD was found in the ATP-bound state. The docked state induced by ATP binding found in MD is an intermediate state between the initial nucleotide-free and final ATP-bound states of Hsp70. The analysis of the FEL projected along the amino-acid sequence permitted to identify a subset of 27 protein internal coordinates corresponding to a network of 91 key residues involved in the conformational change induced by ATP binding. Among the 91 residues, 26 are identified for the first time, whereas the others were shown relevant for the allosteric communication of Hsp70 s in several experiments and bioinformatics analysis. The FEL analysis revealed also the origin of the ATP-induced structural modifications of the SBD recently measured by Electron Paramagnetic Resonance. The pathway between the nucleotide-free and the intermediate state of DnaK was extracted by applying principal component analysis to the subset of internal coordinates describing the transition. The methodology proposed is general and could be applied to analyze allosteric communication in
Panel, Nicolas; Sun, Young Joo; Fuentes, Ernesto J; Simonson, Thomas
2017-01-01
PDZ domains generally bind short amino acid sequences at the C-terminus of target proteins, and short peptides can be used as inhibitors or model ligands. Here, we used experimental binding assays and molecular dynamics simulations to characterize 51 complexes involving the Tiam1 PDZ domain and to test the performance of a semi-empirical free energy function. The free energy function combined a Poisson-Boltzmann (PB) continuum electrostatic term, a van der Waals interaction energy, and a surface area term. Each term was empirically weighted, giving a Linear Interaction Energy or "PB/LIE" free energy. The model yielded a mean unsigned deviation of 0.43 kcal/mol and a Pearson correlation of 0.64 between experimental and computed free energies, which was superior to a Null model that assumes all complexes have the same affinity. Analyses of the models support several experimental observations that indicate the orientation of the α 2 helix is a critical determinant for peptide specificity. The models were also used to predict binding free energies for nine new variants, corresponding to point mutants of the Syndecan1 and Caspr4 peptides. The predictions did not reveal improved binding; however, they suggest that an unnatural amino acid could be used to increase protease resistance and peptide lifetimes in vivo . The overall performance of the model should allow its use in the design of new PDZ ligands in the future.
Nicolas Panel
2017-09-01
Full Text Available PDZ domains generally bind short amino acid sequences at the C-terminus of target proteins, and short peptides can be used as inhibitors or model ligands. Here, we used experimental binding assays and molecular dynamics simulations to characterize 51 complexes involving the Tiam1 PDZ domain and to test the performance of a semi-empirical free energy function. The free energy function combined a Poisson-Boltzmann (PB continuum electrostatic term, a van der Waals interaction energy, and a surface area term. Each term was empirically weighted, giving a Linear Interaction Energy or “PB/LIE” free energy. The model yielded a mean unsigned deviation of 0.43 kcal/mol and a Pearson correlation of 0.64 between experimental and computed free energies, which was superior to a Null model that assumes all complexes have the same affinity. Analyses of the models support several experimental observations that indicate the orientation of the α2 helix is a critical determinant for peptide specificity. The models were also used to predict binding free energies for nine new variants, corresponding to point mutants of the Syndecan1 and Caspr4 peptides. The predictions did not reveal improved binding; however, they suggest that an unnatural amino acid could be used to increase protease resistance and peptide lifetimes in vivo. The overall performance of the model should allow its use in the design of new PDZ ligands in the future.
Binding energy and mechanical stability of single- and multi-walled carbon nanotube serpentines
Zhao, Junhua; Lu, Lixin; Rabczuk, Timon
2014-01-01
Recently, Geblinger et al. [Nat. Nanotechnol. 3, 195 (2008)] and Machado et al. [Phys. Rev. Lett. 110, 105502 (2013)] reported the experimental and molecular dynamics realization of S-like shaped single-walled carbon nanotubes (CNTs), the so-called CNT serpentines. We reported here results from continuum modeling of the binding energy γ between different single- and multi-walled CNT serpentines and substrates as well as the mechanical stability of the CNT serpentine formation. The critical length for the mechanical stability and adhesion of different CNT serpentines are determined in dependence of E i I i , d, and γ, where E i I i and d are the CNT bending stiffness and distance of the CNT translation period. Our continuum model is validated by comparing its solution to full-atom molecular dynamics calculations. The derived analytical solutions are of great importance for understanding the interaction mechanism between different single- and multi-walled CNT serpentines and substrates
Scaling Universality between Band Gap and Exciton Binding Energy of Two-Dimensional Semiconductors
Jiang, Zeyu; Liu, Zhirong; Li, Yuanchang; Duan, Wenhui
2017-06-01
Using first-principles G W Bethe-Salpeter equation calculations and the k .p theory, we unambiguously show that for two-dimensional (2D) semiconductors, there exists a robust linear scaling law between the quasiparticle band gap (Eg) and the exciton binding energy (Eb), namely, Eb≈Eg/4 , regardless of their lattice configuration, bonding characteristic, as well as the topological property. Such a parameter-free universality is never observed in their three-dimensional counterparts. By deriving a simple expression for the 2D polarizability merely with respect to Eg, and adopting the screened hydrogen model for Eb, the linear scaling law can be deduced analytically. This work provides an opportunity to better understand the fantastic consequence of the 2D nature for materials, and thus offers valuable guidance for their property modulation and performance control.
Kroonblawd, Matthew; Goldman, Nir
First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for chemistry that is fast relative to DFT simulation times (Contract DE-AC52-07NA27344.
Kroonblawd, Matthew; Goldman, Nir
2017-06-01
First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for reactions that are fast relative to DFT simulation times (Contract DE-AC52-07NA27344.
Spin assignments of nuclear levels above the neutron binding energy in $^{88}$Sr
Neutron resonances reveal nuclear levels in the highly excited region of the nucleus around the neutron binding energy. Nuclear level density models are therefore usually calibrated to the number of observed levels in neutron-induced reactions. The gamma-ray cascade from the decay of the highly excited compound nucleus state to the ground state show dierences dependent on the initial spin. This results in a dierence in the multiplicity distribution which can be exploited. We propose to use the 4${\\pi}$ total absorption calorimeter (TAC) at the n TOF facility to determine the spins of resonances formed by neutrons incident on a metallic $^{87}$Sr sample by measuring the gamma multiplicity distributions for the resolved resonances. In addition we would like to use the available enriched $^{87}$Sr target for cross section measurements with the C$\\scriptscriptstyle{6}$D$\\scriptscriptstyle{6}$ detector setup.
Beke-Somfai, Tamás
2010-01-26
Despite exhaustive chemical and crystal structure studies, the mechanistic details of how FoF1-ATP synthase can convert mechanical energy to chemical, producing ATP, are still not fully understood. On the basis of quantum mechanical calculations using a recent highresolution X-ray structure, we conclude that formation of the P-O bond may be achieved through a transition state (TS) with a planar PO3 - ion. Surprisingly, there is a more than 40 kJ/mol difference between barrier heights of the loose and tight binding sites of the enzyme. This indicates that even a relatively small change in active site conformation, induced by the γ-subunit rotation, may effectively block the back reaction in βTP and, thus, promote ATP. © 2009 American Chemical Society.
Core-level binding energy shifts in Pt Ru nanoparticles: A puzzle resolved
Lewera, Adam; Zhou, Wei Ping; Hunger, Ralf; Jaegermann, Wolfram; Wieckowski, Andrzej; Yockel, Scott; Bagus, Paul S.
2007-10-01
Synchrotron measurements of Pt and Ru core-level binding energies, BE's, in Pt-Ru nanoparticles, as a function of Pt content, quantify earlier indications that the Pt 4f BE shift is much larger than the Ru 3d BE shift. A complementary theoretical analysis relates the BE shifts to changes in the metal-metal distances as the composition of the nanoparticle changes. We establish that the large Pt and small Ru BE shifts arise from the different response of these metals to changes in the bond distances, an unexpected result. Our results give evidence that the magnitudes of the BE shifts depend on whether the d band is open, as for Ru, or essentially filled, as for Pt.
Frost, L.; Grisogono, A.M.; Weigold, E.
1987-08-01
The binding energy spectrum of Br 2 has been recorded in both the outer and inner valence regions using electron momentum spectroscopy. The measurements are compared with the results of several Green's function calculations using different approximations and based on both polarized and unpolarized wave functions. The inner valence region, observed for the first time, is found to exhibit complex structure that is shown to be due to many-body effects, thus indicating a breakdown of the simple MO picture for ionization in this region. Momentum distributions for the three outer valence orbitals are also measured and compared with spherically averaged calculations using the target Hartree-Fock and plane wave impulse approximations. The effect of polarization functions in the basis set is investigated. Orbital density maps in both momentum and position space have been calculated and compared with the experimental measurements
Grisogono, A.M.; Pascual, R.; Weigold, E.
1988-03-01
The complete valence shell binding energy spectrum (8-43eV) of I 2 has been measured by using electron momentum spectroscopy at 1000eV. The complete inner valence region, corresponding to ionization from the 10 σ u and 10 σ g orbitals, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects in the ion. Many-body calculations using the Green's function method have been carried out and are compared with the data. Momentum distributions, measured in both the outer and inner valence regions, are compared with those given by SCF orbital wave functions calculated with a number of different basis sets. Computed orbital position and momentum density maps for oriented I 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions
Comparison of experimental and theoretical binding and transition energies in the actinide region
Krause, M. O.; NESTOR, JR., C. W. [OAK RIDGE NATIONAL LAB., TENN. (USA)
1977-11-15
The present status of experimental and theoretical binding and transition energy determinations is reviewed. Experimental data and the most recent theoretical predictions are compared for the energies of K..cap alpha../sub 1/ X-rays, M series X-rays, K-LL Auger electrons, K, L/sub 3/, M and N levels, and the 4f spin-orbit splitting. In addition, the K..cap alpha../sub 1/ and L/sub 3/ data are fitted by Moseley-type diagrams, and data on the shallow levels and the valence bands of actinide oxides are discussed. Comparison shows that the single-particle Dirac-Fock theory and the inclusion of quantum-electrodynamic contributions predicts energies of the innermost levels generally within the accuracy of data, that is in the order of magnitude of 1 eV. However, in the N, O... shells large deviations do occur presumably due to strong many-electron interactions. The inclusion of many-electron effects in the relativistic theory remains a challenge, as do experimental investigations affording an accuracy of better than 1 eV for the various electronic levels.
First lattice calculation of the B-meson binding and kinetic energies
Crisafulli, M; Martinelli, G; Sachrajda, Christopher T C
1995-01-01
We present the first lattice calculation of the B-meson binding energy \\labar and of the kinetic energy -\\lambda_1/2 m_Q of the heavy-quark inside the pseudoscalar B-meson. This calculation has required the non-perturbative subtraction of the power divergences present in matrix elements of the Lagrangian operator \\bar h D_4 h and of the kinetic energy operator \\bar h \\vec D^2 h. The non-perturbative renormalisation of the relevant operators has been implemented by imposing suitable renormalisation conditions on quark matrix elements, in the Landau gauge. Our numerical results have been obtained from several independent numerical simulations at \\beta=6.0 and 6.2, and using, for the meson correlators, the results obtained by the APE group at the same values of \\beta. Our best estimate, obtained by combining results at different values of \\beta, is \\labar =190 \\err{50}{30} MeV. For the \\overline{MS} running mass, we obtain \\overline {m}_b(\\overline {m}_b) =4.17 \\pm 0.06 GeV, in reasonable agreement with previous...
Wen, Dehua; Li, Baoan; Krastev, P.G.
2010-01-01
The frequencies and damping times of the axial w-mode oscillations of neutron stars are investigated using a nuclear equation of state (EOS) partially constrained by the available terrestrial laboratory data. It is found that the nuclear symmetry energy E sym (ρ), especially its high density behavior, plays an important role in determining both the eigen-frequencies and the damping times of these oscillations. (author)
Jaiswal, Rekha; Zia, Rashid
2018-04-01
In this paper, we have proposed a cosmological model, which is consistent with the new findings of `The Supernova Cosmology project' headed by Saul Perlmutter, and the `High-Z Supernova Search team', headed by Brian Schimdt. According to these new findings, the universe is undergoing an expansion with an increasing rate, in contrast to the earlier belief that the rate of expansion is constant or the expansion is slowing down. We have considered spatially homogeneous and anisotropic Bianchi-V dark energy model in Brans-Dicke theory of gravitation. We have taken the scale factor a(t)=k t^α e^{β t} , which results into variable deceleration parameter (DP). The graph of DP shows a transition from positive to negative, which shows that universe has passed through the past decelerated expansion to the current accelerated expansion phase. In this context, we have also calculated and plotted various parameters and observed that these are in good agreement with physical and kinematic properties of the universe and are also consistent with recent observations.
Poongavanam, Vasanthanathan; Olsen, Lars; Jørgensen, Flemming Steen
2010-01-01
, and methods based on statistical mechanics. In the present investigation, we started from an LIE model to predict the binding free energy of structurally diverse compounds of cytochrome P450 1A2 ligands, one of the important human metabolizing isoforms of the cytochrome P450 family. The data set includes both...... substrates and inhibitors. It appears that the electrostatic contribution to the binding free energy becomes negligible in this particular protein and a simple empirical model was derived, based on a training set of eight compounds. The root mean square error for the training set was 3.7 kJ/mol. Subsequent......Predicting binding affinities for receptor-ligand complexes is still one of the challenging processes in computational structure-based ligand design. Many computational methods have been developed to achieve this goal, such as docking and scoring methods, the linear interaction energy (LIE) method...
Theoretical investigation of stark effect on shallow donor binding energy in InGaN spherical QD-QW
El Ghazi, Haddou, E-mail: hadghazi@gmail.com [Solid State Physics Laboratory, Faculty of Science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco); Mathématiques spéciales, CPGE Kénitra, Chakib Arsalane Street (Morocco); Jorio, Anouar; Zorkani, Izeddine [Solid State Physics Laboratory, Faculty of Science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco)
2013-08-01
In this paper, a simultaneous study of electric field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN spherical quantum dot-quantum well (SQD-QW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated using variational approach within the framework of the effective-mass approximation. The numerical results show that: (i) the binding energy is strongly affected by the external electric field and the SQD-QW dimension, (ii) a critical value of spherical system's radius is obtained constituting the limit of three dimension confinement and spherical thin layer confinement and (iii) the Stark shift increases with increasing electric field and it is more pronounced around the position of the impurity corresponding to the binding energy maxima than in the spherical layer extremities.
Theoretical investigation of stark effect on shallow donor binding energy in InGaN spherical QD-QW
El Ghazi, Haddou; Jorio, Anouar; Zorkani, Izeddine
2013-01-01
In this paper, a simultaneous study of electric field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN spherical quantum dot-quantum well (SQD-QW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated using variational approach within the framework of the effective-mass approximation. The numerical results show that: (i) the binding energy is strongly affected by the external electric field and the SQD-QW dimension, (ii) a critical value of spherical system's radius is obtained constituting the limit of three dimension confinement and spherical thin layer confinement and (iii) the Stark shift increases with increasing electric field and it is more pronounced around the position of the impurity corresponding to the binding energy maxima than in the spherical layer extremities
Shaw, W.T.
1983-01-01
Penrose's 'quasi-local mass and angular momentum' is investigated for 2-surfaces near spatial infinity in both linearized theory on Minkowski space and full general relativity. It is shown that for space-times that are radially smooth of order one in the sense of Beig and Schmidt with asymptotically electric Weyl curvature, there exists a global concept of a twistor space at spatial infinity. Global conservation laws for the energy-momentum and angular momentum are obtained, and the ten conserved quantities are shown to be invariant under asymptotic coordinate transformations. The relation to other definitions is discussed briefly. (author)
Jie Liu
2011-02-01
The DOE Hydrogen Sorption Center of Excellence (HSCoE) was formed in 2005 to develop materials for hydrogen storage systems to be used in light-duty vehicles. The HSCoE and two related centers of excellence were created as follow-on activities to the DOE Office of Energy Efficiency and Renewable Energy’s (EERE’s) Hydrogen Storage Grand Challenge Solicitation issued in FY 2003. The Hydrogen Sorption Center of Excellence (HSCoE) focuses on developing high-capacity sorbents with the goal to operate at temperatures and pressures approaching ambient and be efficiently and quickly charged in the tank with minimal energy requirements and penalties to the hydrogen fuel infrastructure. The work was directed at overcoming barriers to achieving DOE system goals and identifying pathways to meet the hydrogen storage system targets. To ensure that the development activities were performed as efficiently as possible, the HSCoE formed complementary, focused development clusters based on the following four sorption-based hydrogen storage mechanisms: 1. Physisorption on high specific surface area and nominally single element materials 2. Enhanced H2 binding in Substituted/heterogeneous materials 3. Strong and/or multiple H2 binding from coordinated but electronically unsatruated metal centers 4. Weak Chemisorption/Spillover. As a member of the team, our group at Duke studied the synthesis of various carbon-based materials, including carbon nanotubes and microporous carbon materials with controlled porosity. We worked closely with other team members to study the effect of pore size on the binding energy of hydrogen to the carbon –based materials. Our initial project focus was on the synthesis and purification of small diameter, single-walled carbon nanotubes (SWNTs) with well-controlled diameters for the study of their hydrogen storage properties as a function of diameters. We developed a chemical vapor deposition method that synthesized gram quantities of carbon nanotubes with
Magnetic field effect on the ground-state binding energy in InGaN/GaN parabolic QWW
El Ghazi, Haddou; Jorio, Anouar; Zorkani, Izeddine
2013-01-01
Within the framework of the effective mass scheme, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wire (PQWW) subjected to magnetic field is investigated. The finite-difference method within the quasi-one-dimensional effective potential model is used. A cylindrical QWW effective radius is introduced to describe the lateral confinement strength. The results show that: (i) the binding energy is the largest for the impurity located at a point corresponding to the largest electron probability density and (ii) it increases with increasing external magnetic field
Magnetic field effect on the ground-state binding energy in InGaN/GaN parabolic QWW
El Ghazi, Haddou, E-mail: hadghazi@gmail.com [LPS, Faculty of sciences, Dhar EL Mehrez, B.P 1796 Atlas Fez (Morocco); Specials Mathematics, CPGE Kénitra, Chakib Arsalane Street, Kénitra (Morocco); Jorio, Anouar; Zorkani, Izeddine [LPS, Faculty of sciences, Dhar EL Mehrez, B.P 1796 Atlas Fez (Morocco)
2013-07-15
Within the framework of the effective mass scheme, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wire (PQWW) subjected to magnetic field is investigated. The finite-difference method within the quasi-one-dimensional effective potential model is used. A cylindrical QWW effective radius is introduced to describe the lateral confinement strength. The results show that: (i) the binding energy is the largest for the impurity located at a point corresponding to the largest electron probability density and (ii) it increases with increasing external magnetic field.
Anisotropic gravitational instability
Polyachenko, V.L.; Fridman, A.M.
1988-01-01
Exact solutions of stability problems are obtained for two anisotropic gravitational systems of different geometries - a layer of finite thickness at rest and a rotating cylinder of finite radius. It is shown that the anisotropic gravitational instability which develops in both cases is of Jeans type. However, in contrast to the classical aperiodic Jeans instability, this instability is oscillatory. The physics of the anisotropic gravitational instability is investigated. It is shown that in a gravitating layer this instability is due, in particular, to excitation of previously unknown interchange-Jeans modes. In the cylinder, the oscillatory Jeans instability is associated with excitation of a rotational branch, this also being responsible for the beam gravitational instability. This is the reason why this instability and the anisotropic gravitational instability have so much in common
Ling, Irene; Taha, Mohamed; Al-Sharji, Nada A.; Abou-Zied, Osama K.
2018-04-01
The ability of human serum albumin (HSA) to bind medium-sized hydrophobic molecules is important for the distribution, metabolism, and efficacy of many drugs. Herein, the interaction between pyrene, a hydrophobic fluorescent probe, and HSA was thoroughly investigated using steady-state and time-resolved fluorescence techniques, ligand docking, and molecular dynamics (MD) simulations. A slight quenching of the fluorescence signal from Trp214 (the sole tryptophan residue in the protein) in the presence of pyrene was used to determine the ligand binding site in the protein, using Förster's resonance energy transfer (FRET) theory. The estimated FRET apparent distance between pyrene and Trp214 was 27 Å, which was closely reproduced by the docking analysis (29 Å) and MD simulation (32 Å). The highest affinity site for pyrene was found to be in subdomain IB from the docking results. The calculated equilibrium structure of the complex using MD simulation shows that the ligand is largely stabilized by hydrophobic interaction with Phe165, Phe127, and the nonpolar moieties of Tyr138 and Tyr161. The fluorescence vibronic peak ratio I1/I3 of bound pyrene inside HSA indicates the presence of polar effect in the local environment of pyrene which is less than that of free pyrene in buffer. This was clarified by the MD simulation results in which an average of 5.7 water molecules were found within 0.5 nm of pyrene in the binding site. Comparing the fluorescence signals and lifetimes of pyrene inside HSA to that free in buffer, the high tendency of pyrene to form dimer was almost completely suppressed inside HSA, indicating a high selectivity of the binding pocket toward pyrene monomer. The current results emphasize the ability of HSA, as a major carrier of several drugs and ligands in blood, to bind hydrophobic molecules in cavities other than subdomain IIA which is known to bind most hydrophobic drugs. This ability stems from the nature of the amino acids forming the binding
Post-Newtonian gravitational bremsstrahlung
Turner, M.; Will, C.M.
1977-07-01
Formulae and numerical results are presented for the gravitational radiation emitted during a low-deflection encounter between two massive bodies. Results are valid through post-Newtonian order within general relativity. The gravitational waveform, the total luminosity and total emitted energy, the angular distribution of emitted energy, and the frequency spectrum are discussed in detail. A method boosting the accuracy of these quantities to post Newtonian order is also presented. A numerical comparison of results with those of Peters, and of Kovacs and Thorne shows that the post Newtonian method is reliable to better than 0.1 percent at v = 0.1 c, to a few percent at v = 0.35 c, and to 10 to 20 percent at v = 0.5 c
Caselle Michele
2007-09-01
Full Text Available Abstract Background Specific binding of proteins to DNA is one of the most common ways gene expression is controlled. Although general rules for the DNA-protein recognition can be derived, the ambiguous and complex nature of this mechanism precludes a simple recognition code, therefore the prediction of DNA target sequences is not straightforward. DNA-protein interactions can be studied using computational methods which can complement the current experimental methods and offer some advantages. In the present work we use physical effective potentials to evaluate the DNA-protein binding affinities for the λ repressor-DNA complex for which structural and thermodynamic experimental data are available. Results The binding free energy of two molecules can be expressed as the sum of an intermolecular energy (evaluated using a molecular mechanics forcefield, a solvation free energy term and an entropic term. Different solvation models are used including distance dependent dielectric constants, solvent accessible surface tension models and the Generalized Born model. The effect of conformational sampling by Molecular Dynamics simulations on the computed binding energy is assessed; results show that this effect is in general negative and the reproducibility of the experimental values decreases with the increase of simulation time considered. The free energy of binding for non-specific complexes, estimated using the best energetic model, agrees with earlier theoretical suggestions. As a results of these analyses, we propose a protocol for the prediction of DNA-binding target sequences. The possibility of searching regulatory elements within the bacteriophage λ genome using this protocol is explored. Our analysis shows good prediction capabilities, even in absence of any thermodynamic data and information on the naturally recognized sequence. Conclusion This study supports the conclusion that physics-based methods can offer a completely complementary
Singh, Kangujam Priyokumar; Dewri, Mukunda; Singh, Koijam Manihar
2016-01-01
On studying some new models of Robertson-Walker universes with a Brans-Dicke scalar field, it is found that most of these universes contain a dark energy like fluid which confirms the present scenario of the expansion of the universe. In one of the cases, the exact solution of the field equations gives a universe with a false vacuum, while in another it reduces to that of dust distribution in the Brans-Dicke cosmology when the cosmological constant is not in the picture. In one particular model it is found that the universe may undergo a Big Rip in the future, and thus it will be very interesting to investigate such models further. (paper)
Wen Dehua; Li Baoan; Krastev, Plamen G.
2009-01-01
The eigenfrequencies of the axial w-modes of oscillating neutron stars are studied using the continued fraction method with an equation of state (EOS) partially constrained by the recent terrestrial nuclear laboratory data. It is shown that the density dependence of the nuclear symmetry energy E sym (ρ) affects significantly both the frequencies and the damping times of these modes. Besides confirming the previously found universal behavior of the mass-scaled eigenfrequencies as functions of the compactness of neutron stars, we explored several alternative universal scaling functions. Moreover, the w II -mode is found to exist only for neutron stars having a compactness of M/R≥0.1078 independent of the EOS used.
CERN. Geneva HR-RFA
2006-01-01
We will present a brief introduction to the physics of gravitational waves and their properties. We will review potential astrophysical sources of gravitational waves, and the physics and astrophysics that can be learned from their study. We will survey the techniques and technologies for detecting gravitational waves for the first time, including bar detectors and broadband interferometers, and give a brief status report on the international search effort.
CERN. Geneva
2006-01-01
Gravitational wave astronomy is expected to become an observational field within the next decade. First direct detection of gravitational waves is possible with existing terrestrial-based detectors, and highly probable with proposed upgrades. In this three-part lecture series, we give an overview of the field, including material on gravitional wave sources, detection methods, some details of interferometric detectors, data analysis methods, and current results from observational data-taking runs of the LIGO and GEO projects.
Sathiyanarayanan, Rajesh; Hamouda, Ajmi Bh.; Pimpinelli, A.; Einstein, T. L.
2011-01-01
In an accompanying article we showed that surface morphologies obtained through codeposition of a small quantity (2%) of impurities with Cu during growth (step-flow mode, θ = 40 ML) significantly depends on the lateral nearest-neighbor binding energy (ENN) to Cu adatom and the diffusion barrier (Ed) of the impurity atom on Cu(0 0 1). Based on these two energy parameters, ENN and Ed, we classify impurity atoms into four sets. We study island nucleation and growth in the presence of codeposited impurities from different sets in the submonolayer (θ⩽ 0.7 ML) regime. Similar to growth in the step-flow mode, we find different nucleation and growth behavior for impurities from different sets. We characterize these differences through variations of the number of islands (Ni) and the average island size with coverage (θ). Further, we compute the critical nucleus size (i) for all of these cases from the distribution of capture-zone areas using the generalized Wigner distribution.
Infrared Dielectric Screening Determines the Low Exciton Binding Energy of Metal-Halide Perovskites.
Umari, Paolo; Mosconi, Edoardo; De Angelis, Filippo
2018-02-01
The performance of lead-halide perovskites in optoelectronic devices is due to a unique combination of factors, including highly efficient generation, transport, and collection of photogenerated charge carriers. The mechanism behind efficient charge generation in lead-halide perovskites is still largely unknown. Here, we investigate the factors that influence the exciton binding energy (E b ) in a series of metal-halide perovskites using accurate first-principles calculations based on solution of the Bethe-Salpeter equation, coupled to ab initio molecular dynamics simulations. We find that E b is strongly modulated by screening from low-energy phonons, which account for a factor ∼2 E b reduction, while dynamic disorder and rotational motion of the organic cations play a minor role. We calculate E b = 15 meV for MAPbI 3 , in excellent agreement with recent experimental estimates. We then explore how different material combinations (e.g., replacing Pb → Pb:Sn→ Sn; and MA → FA → Cs) may lead to different E b values and highlight the mechanisms underlying E b tuning.
On neutron stars and gravitation
Castagnino, M.A.
1987-01-01
From the variational principle for the total internal energy of a neutron star and some restrictions of the form of the metric coefficients, equations of structure which are valid for every metric theory of gravitation have been found. Some simple solutions of the structure equations to find the maximum mass of a neutron star are also presented. Finally it is studied this problem using a post post-Newtonian parametrization
Radiatively-induced gravitational leptogenesis
McDonald, J.I., E-mail: pymcdonald@swansea.ac.uk; Shore, G.M., E-mail: g.m.shore@swansea.ac.uk
2015-12-17
We demonstrate how loop effects in gravitational backgrounds lead to a difference in the propagation of matter and antimatter, and show this is forbidden in flat space due to CPT and translation invariance. This mechanism, which is naturally present in beyond the standard model (BSM) theories exhibiting C and CP violation, generates a curvature-dependent chemical potential for leptons in the low-energy effective Lagrangian, allowing a matter–antimatter asymmetry to be generated in thermodynamic equilibrium, below the BSM scale.
Ridgely, Charles T
2011-01-01
When two gravitating bodies reside in a material medium, Newton's law of universal gravitation must be modified to account for the presence of the medium. A modified expression of Newton's law is known in the literature, but lacks a clear connection with existing gravitational theory. Newton's law in the presence of a homogeneous material medium is herein derived on the basis of classical, Newtonian gravitational theory and by a general relativistic use of Archimedes' principle. It is envisioned that the techniques presented herein will be most useful to graduate students and those undergraduate students having prior experience with vector analysis and potential theory.
Hoffmann, William F
1964-01-01
Remarks on the observational basis of general relativity ; Riemannian geometry ; gravitation as geometry ; gravitational waves ; Mach's principle and experiments on mass anisotropy ; the many faces of Mach ; the significance for the solar system of time-varying gravitation ; relativity principles and the role of coordinates in physics ; the superdense star and the critical nucleon number ; gravitation and light ; possible effects on the solar system of φ waves if they exist ; the Lyttleton-Bondi universe and charge equality ; quantization of general relativity ; Mach's principle as boundary condition for Einstein's equations.
Sivakami, A.; Mahendran, M.
2010-01-01
The binding energy of a shallow hydrogenic impurity in a spherical quantum dot under hydrostatic pressure with square well potential is calculated using a variational approach within the effective mass approximation. The effect of conduction band non-parabolicity on these energies is also estimated. The binding energy is computed for GaAs spherical quantum dot as a function of dot size, hydrostatic pressure both in the presence and absence of the band non-parabolicity effect. Our results show that (i) the hydrostatic pressure increases the impurity binding energy when dot radius increases for a given pressure, (ii) the hydrostatic pressure with the band non-parabolicity effect effectively increases the binding energy such that the variation is large for smaller dots and (iii) the maximum contribution by the non-parabolicity effect is about 15% for narrow dots. Our results are in good agreement with Perez-Merchancano et al. [J. Phys. Condens. Matter 19 (2007) 026225] who have not considered the conduction band non-parabolicity effect.
Gruget, Clémence; Coleman, Jeff; Bello, Oscar; Krishnakumar, Shyam S; Perez, Eric; Rothman, James E; Pincet, Frederic; Donaldson, Stephen H
2018-05-01
Synaptotagmin-1 (Syt1) is the primary calcium sensor (Ca 2+ ) that mediates neurotransmitter release at the synapse. The tandem C2 domains (C2A and C2B) of Syt1 exhibit functionally critical, Ca 2+ -dependent interactions with the plasma membrane. With the surface forces apparatus, we directly measure the binding energy of membrane-anchored Syt1 to an anionic membrane and find that Syt1 binds with ~6 k B T in EGTA, ~10 k B T in Mg 2+ and ~18 k B T in Ca 2+ . Molecular rearrangements measured during confinement are more prevalent in Ca 2+ and Mg 2+ and suggest that Syt1 initially binds through C2B, then reorients the C2 domains into the preferred binding configuration. These results provide energetic and mechanistic details of the Syt1 Ca 2+ -activation process in synaptic transmission. © 2018 Federation of European Biochemical Societies.
A Practical Theorem on Gravitational Wave Backgrounds
Phinney, E. S.
2001-01-01
There is an extremely simple relationship between the spectrum of the gravitational wave background produced by a cosmological distribution of discrete gravitational wave sources, the total time-integrated energy spectrum of an individual source, and the present-day comoving number density of remnants. Stated in this way, the background is entirely independent of the cosmology, and only weakly dependent on the evolutionary history of the sources. This relationship allows one easily to compute...
Physical optics in a uniform gravitational field
Hacyan, Shahen
2012-01-01
The motion of a (quasi-)plane wave in a uniform gravitational field is studied. It is shown that the energy of an elliptically polarized wave does not propagate along a geodesic, but in a direction that is rotated with respect to the gravitational force. The similarity with the walk-off effect in anisotropic crystals or the optical Magnus effect in inhomogeneous media is pointed out.
An electric field in a gravitational field
Harpaz, Amos
2005-01-01
The behaviour of an electric field in a gravitational field is analysed. It is found that due to the mass (energy) of the electric field, it is subjected to gravity and it falls in the gravitational field. This fall curves the electric field, a stress force (a reaction force) is created, and the interaction of this reaction force with the static charge gives rise to the creation of radiation
Marharyta Petukh
2015-07-01
Full Text Available A new methodology termed Single Amino Acid Mutation based change in Binding free Energy (SAAMBE was developed to predict the changes of the binding free energy caused by mutations. The method utilizes 3D structures of the corresponding protein-protein complexes and takes advantage of both approaches: sequence- and structure-based methods. The method has two components: a MM/PBSA-based component, and an additional set of statistical terms delivered from statistical investigation of physico-chemical properties of protein complexes. While the approach is rigid body approach and does not explicitly consider plausible conformational changes caused by the binding, the effect of conformational changes, including changes away from binding interface, on electrostatics are mimicked with amino acid specific dielectric constants. This provides significant improvement of SAAMBE predictions as indicated by better match against experimentally determined binding free energy changes over 1300 mutations in 43 proteins. The final benchmarking resulted in a very good agreement with experimental data (correlation coefficient 0.624 while the algorithm being fast enough to allow for large-scale calculations (the average time is less than a minute per mutation.
M Olivia Kim
2015-10-01
Full Text Available BACE-1 is the β-secretase responsible for the initial amyloidogenesis in Alzheimer's disease, catalyzing hydrolytic cleavage of substrate in a pH-sensitive manner. The catalytic mechanism of BACE-1 requires water-mediated proton transfer from aspartyl dyad to the substrate, as well as structural flexibility in the flap region. Thus, the coupling of protonation and conformational equilibria is essential to a full in silico characterization of BACE-1. In this work, we perform constant pH replica exchange molecular dynamics simulations on both apo BACE-1 and five BACE-1-inhibitor complexes to examine the effect of pH on dynamics and inhibitor binding properties of BACE-1. In our simulations, we find that solution pH controls the conformational flexibility of apo BACE-1, whereas bound inhibitors largely limit the motions of the holo enzyme at all levels of pH. The microscopic pKa values of titratable residues in BACE-1 including its aspartyl dyad are computed and compared between apo and inhibitor-bound states. Changes in protonation between the apo and holo forms suggest a thermodynamic linkage between binding of inhibitors and protons localized at the dyad. Utilizing our recently developed computational protocol applying the binding polynomial formalism to the constant pH molecular dynamics (CpHMD framework, we are able to obtain the pH-dependent binding free energy profiles for various BACE-1-inhibitor complexes. Our results highlight the importance of correctly addressing the binding-induced protonation changes in protein-ligand systems where binding accompanies a net proton transfer. This work comprises the first application of our CpHMD-based free energy computational method to protein-ligand complexes and illustrates the value of CpHMD as an all-purpose tool for obtaining pH-dependent dynamics and binding free energies of biological systems.
Feddi, E.; El-Yadri, M.; Dujardin, F.; Restrepo, R. L.; Duque, C. A.
2017-02-01
In this study, we have investigated the confined donor impurity in a hollow cylindrical-shell quantum dot. The charges are assumed to be completely confined to the interior of the shell with rigid walls. Within the framework of the effective-mass approximation and by using a simple variational approach, we have computed the donor binding energy as a function of the shell sizes in order to study the behavior of the electron-impurity attraction for a very small thickness. Our results show that the binding energy of a donor impurity placed at the center of cylindrical core/shell dots depends strongly on the shell size. The binding energy increases when the shell-wideness becomes smaller and shows the same behavior as in a simple cylindrical quantum dot. A special case has been studied, which corresponds to the ratio between the inner and outer radii near to one (a/b → 1) for which our model gives a non-significant behavior of the impurity binding energy. This fact implies the existence of a critical value (a/b) for which the binding energy of the donor impurity tends to the limit value of 4 effective Rydbergs as in a 2D quantum well. We also analyse the photoionization cross section considering only the in-plane incident radiation polarization. We determine its behavior as a function of photon energy, shell size, and donor position. The measurement of photoionization in such systems would be of great interest to understand the optical properties of carriers in quantum dots.
Abel, Robert; Wang, Lingle; Mobley, David L; Friesner, Richard A
2017-01-01
Protein-ligand binding is among the most fundamental phenomena underlying all molecular biology, and a greater ability to more accurately and robustly predict the binding free energy of a small molecule ligand for its cognate protein is expected to have vast consequences for improving the efficiency of pharmaceutical drug discovery. We briefly reviewed a number of scientific and technical advances that have enabled alchemical free energy calculations to recently emerge as a preferred approach, and critically considered proper validation and effective use of these techniques. In particular, we characterized a selection bias effect which may be important in prospective free energy calculations, and introduced a strategy to improve the accuracy of the free energy predictions. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.
Gravitational effects in field gravitation theory
Denisov, V.I.; Logunov, A.A.; Mestvirishvili, M.A.; Vlasov, A.A.
1979-01-01
The possibilities to describe various gravitation effects of field gravitation theory (FGT) are considered. Past-Newtonian approximation of the FGT has been constructed and on the basis of this approximation it has been shown that the field theory allows one to describe the whole set of experimental facts. The comparison of post-Newtonian parameters in FGT with those in the Einstein's theory makes it clear that these two; theories are undistinguishable from the viewpoint of any experiments, realized with post-Newtonian accuracy. Gravitational field of an island type source with spherically symmetrical distribution of matter and unstationary homogeneous model of Universe, which allows to describe the effect of cosmological red shift, are considered
R. Vlokh; M. Kostyrko
2006-01-01
Nonlinear effect of the gravitation field of spherically symmetric mass on the gravitational coefficient G has been analysed. In frame of the approaches of parametric optics and gravitation nonlinearity we have shown that the gravitation field of spherically symmetric mass can lead to changes in the gravitational coefficient G.
Bo, Maolin [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); Wang, Yan [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); School of Information and Electronic Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201 (China); Huang, Yongli, E-mail: huangyongli@xtu.edu.cn [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); Yang, Xuexian [Department of Physics, Jishou University, Jishou, Hunan 416000 (China); Yang, Yezi [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); Li, Can [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China); Sun, Chang Q., E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore)
2014-11-30
Highlights: • Cohesive energy of the representative bond determines the core-level shift. • XPS derives the energy level of an isolated atom and its bulk shift. • XPS derives the local bond length, bond energy, binding energy density. • Thermal XPS resolves the Debye temperature and atomic cohesive energy. - Abstract: Numerical reproduction of the measured 4f{sub 7/2} energy shift of Ir(1 0 0), (1 1 1), and (2 1 0) solid skins turns out the following: (i) the 4f{sub 7/2} level of an isolated Ir atom shifts from 56.367 eV to 60.332 eV by 3.965 eV upon bulk formation; (ii) the local energy density increases by up to 130% and the atomic cohesive energy decreases by 70% in the skin region compared with the bulk values. Numerical match to observation of the temperature dependent energy shift derives the Debye temperature that varies from 285.2 K (Surface) to 315.2 K (Bulk). We clarified that the shorter and stronger bonds between under-coordinated atoms cause local densification and quantum entrapment of electron binding energy, which perturbs the Hamiltonian and the core shifts in the skin region.
Zwanziger, Ch.; Zwanziger, H.; Szargan, R.; Reinhold, J.
1981-08-01
It is shown that the S1s and S2p binding energies and their chemical shifts in the molecules H 2S, SO 2, SF 6 and COS obtained with hole-state calculations using an extended Fenske-Hall method are in good agreement with experimental values if mixed ( Z + 1)-basis sets are applied.
Krishna, R.; van Baten, J.M.
2012-01-01
The primary objective of this article is to investigate the relative influences of molecular dimensions and adsorption binding energies on unary diffusivities of guest species inside nanoporous crystalline materials such as zeolites and metal-organic frameworks (MOFs). The investigations are based
Feynman Lectures on Gravitation
Borcherds, P
2003-01-01
years ago, and since then there have been many discoveries: black holes and the cosmic microwave background have been observed. There have also been theoretical developments. Unless you are a category 1 reader, you will find there are substantial passages you will need to skip over. There are also substantial sections throughout the book accessible to all, such as the following excerpt from lecture 13 (there are 16 lectures) in a section entitled 'Disappearing galaxies and energy conservation'. 'Let me also say something that people who worry about mathematical proofs and inconsistencies seem not to know. There is no way of showing mathematically that a physical conclusion is wrong or inconsistent. All that can be shown is that the mathematical assumptions are wrong. If we find that certain mathematical assumptions lead to a logically inconsistent description of Nature, we change the assumptions, not nature.' If you admire Feynman, then you are likely to enjoy this book. If you want an introduction to gravitation and relativity, there are other more recent and accessible books, but Feynman's insight may help your understanding. Think about buying it for yourself, but make sure there is a copy in your library. (book review: Feynman, Richard P; Morinigo, Fernando B; Wagner, William G - ISBN 0-813-34038-1)
Jayakumar, K.; Balasubramanian, S.; Tomak, M.
1985-08-01
A hydrogenic donor in a quantum well in the presence of a magnetic field perpendicular to the barrier is considered in the effective mass approximation. The non-parabolicity of the subband is included in the Hamiltonian by an energy-dependent effective mass. The donor binding energy is calculated variationally for different well widths and the effect of non-parabolicity is discussed in the light of recent experimental results. (author)
Those Elusive Gravitational Waves
MOSAIC, 1976
1976-01-01
The presence of gravitational waves was predicted by Einstein in his theory of General Relativity. Since then, scientists have been attempting to develop a detector sensitive enough to measure these cosmic signals. Once the presence of gravitational waves is confirmed, scientists can directly study star interiors, galaxy cores, or quasars. (MA)
Gravitationally coupled electroweak monopole
Cho, Y.M., E-mail: ymcho7@konkuk.ac.kr [Administration Building 310-4, Konkuk University, Seoul 143-701 (Korea, Republic of); School of Physics and Astronomy, Seoul National University, Seoul 151-742 (Korea, Republic of); Kimm, Kyoungtae [Faculty of Liberal Education, Seoul National University, Seoul 151-747 (Korea, Republic of); Yoon, J.H. [Department of Physics, College of Natural Sciences, Konkuk University, Seoul 143-701 (Korea, Republic of)
2016-10-10
We present a family of gravitationally coupled electroweak monopole solutions in Einstein–Weinberg–Salam theory. Our result confirms the existence of globally regular gravitating electroweak monopole which changes to the magnetically charged black hole as the Higgs vacuum value approaches to the Planck scale. Moreover, our solutions could provide a more accurate description of the monopole stars and magnetically charged black holes.
Dolenc, Jožica; Riniker, Sereina; Gaspari, Roberto; Daura, Xavier; van Gunsteren, Wilfred F
2011-08-01
Docking algorithms for computer-aided drug discovery and design often ignore or restrain the flexibility of the receptor, which may lead to a loss of accuracy of the relative free enthalpies of binding. In order to evaluate the contribution of receptor flexibility to relative binding free enthalpies, two host-guest systems have been examined: inclusion complexes of α-cyclodextrin (αCD) with 1-chlorobenzene (ClBn), 1-bromobenzene (BrBn) and toluene (MeBn), and complexes of DNA with the minor-groove binding ligands netropsin (Net) and distamycin (Dist). Molecular dynamics simulations and free energy calculations reveal that restraining of the flexibility of the receptor can have a significant influence on the estimated relative ligand-receptor binding affinities as well as on the predicted structures of the biomolecular complexes. The influence is particularly pronounced in the case of flexible receptors such as DNA, where a 50% contribution of DNA flexibility towards the relative ligand-DNA binding affinities is observed. The differences in the free enthalpy of binding do not arise only from the changes in ligand-DNA interactions but also from changes in ligand-solvent interactions as well as from the loss of DNA configurational entropy upon restraining.
Asymptotic theory of charge exchange for relativistic velocities and binding energies
Demkov, Yu.N.; Ostrovskij, V.N.; Shevchenko, S.I.
1983-01-01
The asymptotic theory of charge exchange (ATCE) at a large shock parameter rho is applied to the case of relativistic velocities and binding energies. The charge exchange reaction (1+e)+2 → 1+(e+2), when an electron from the bound 1Ssub(1/2) state on one particle transforms to the 1Ssub(1/2) state on the other, is considered. Oasic features of the method are as follows: 1) the representation of the transition amplitude in the form of multidimensional integral over some hypersurface; 2) the use of the saddle-point method for calculating necessary multidimensional integrals; 3) the refinement of wave functions as compared with the case of the absence of the interaction. The ATCE (at rho → infinity) makes it possible to obtain analytical results whose accuracy is determined solely with the shock parameter rho. A basic term of charge exchange amplitude asymptotics for 1Ssub(1/2) → 1Ssub(1/2) transitions has been calculated. It is possible to consider the ATCE as a peculiar reference with which theoretical and experimental results can be compared as well as to use the ATCE as boundary conditions during numerical calculations
Brion, C.E.; McCarthy, I.E.; Suzuki, I.H.; Weigold, E.; Williams, G.R.J.; Bedford, K.L.; Kunz, A.B.; Weidman, R.
1981-12-01
The electron binding energy spectra and momentum distributions have been obtained for the valence orbitals of HBr and HI using noncoplanar symmetric electron coincidence spectroscopy at 1200eV. The weakly bonding inner valence ns orbitals, which have not been previously observed, have their spectroscopic (pole) strength severely split among a number of ion states. For HBr the strength of the main inner valence (ns) transition is 0.42 0.03 whereas for HI it is 0.37 0.04, in close agreement with that observed for the valence s orbitals of the corresponding isoelectronic inert gas atoms. The spectroscopic strength for the two outermost orbitals is found to be close to unity, in agreement with many body Green's function calculations. The measured momentum distributions are compared with several spherically averaged MO momentum distributions, as well as (for HBr) with a Green's function calculation of the generalized overlap amplitude (GOA). The GOA momentum distributions are in excellent agreement with the HBr data, both in shape and relative magnitude. Not all of the MO momentum distributions are in reasonable agreement with the data. Comparison is also made with the calculated momentum distributions for Kr, Br, Xe and I
A gravitational entropy proposal
Clifton, Timothy; Tavakol, Reza; Ellis, George F R
2013-01-01
We propose a thermodynamically motivated measure of gravitational entropy based on the Bel–Robinson tensor, which has a natural interpretation as the effective super-energy–momentum tensor of free gravitational fields. The specific form of this measure differs depending on whether the gravitational field is Coulomb-like or wave-like, and reduces to the Bekenstein–Hawking value when integrated over the interior of a Schwarzschild black hole. For scalar perturbations of a Robertson–Walker geometry we find that the entropy goes like the Hubble weighted anisotropy of the gravitational field, and therefore increases as structure formation occurs. This is in keeping with our expectations for the behaviour of gravitational entropy in cosmology, and provides a thermodynamically motivated arrow of time for cosmological solutions of Einstein’s field equations. It is also in keeping with Penrose’s Weyl curvature hypothesis. (paper)
Thermal duality and gravitational collapse
Hewitt, Michael
2015-01-01
Thermal duality is a relationship between the behaviour of heterotic string models of the E(8)×E(8) or SO(32) types at inversely related temperatures, a variant of T duality in the Euclidean regime. This duality would have consequences for the nature of the Hagedorn transition in these string models. We propose that the vacuum admits a family of deformations in situations where there are closed surfaces of constant area but high radial acceleration (a string regularized version of a Penrose trapped surface), such as would be formed in situations of extreme gravitational collapse. This would allow a radical resolution of the firewall paradox by allowing quantum effects to significantly modify the spacetime geometry around a collapsed object. A string bremsstrahlung process would convert the kinetic energy of infalling matter in extreme gravitational collapse to form a region of the deformed vacuum, which would be equivalent to forming a high temperature string phase. A heuristic criterion for the conversion process is presented, relating Newtonian gravity to the string tension, suggesting an upper limit to the strength of the gravitational interaction. This conversion process might have observable consequences for charged particles falling into a rotating collapsed object by producing high energy particles via a variant of the Penrose process. (paper)
Probing a gravitational cat state
Anastopoulos, C; Hu, B L
2015-01-01
We investigate the nature of a gravitational two-state system (G2S) in the simplest setup in Newtonian gravity. In a quantum description of matter a single motionless massive particle can in principle be in a superposition state of two spatially separated locations. This superposition state in gravity, or gravitational cat state, would lead to fluctuations in the Newtonian force exerted on a nearby test particle. The central quantity of importance for this inquiry is the energy density correlation. This corresponds to the noise kernel in stochastic gravity theory, evaluated in the weak field nonrelativistic limit. In this limit quantum fluctuations of the stress–energy tensor manifest as the fluctuations of the Newtonian force. We describe the properties of such a G2S system and present two ways of measuring the cat state for the Newtonian force, one by way of a classical probe, the other a quantum harmonic oscillator. Our findings include: (i) mass density fluctuations persist even in single particle systems, and they are of the same order of magnitude as the mean; (ii) a classical probe generically records a non-Markovian fluctuating force; (iii) a quantum probe interacting with the G2S system may undergo Rabi oscillations in a strong coupling regime. This simple prototypical gravitational quantum system could provide a robust testing ground to compare predictions from alternative quantum theories, since the results reported here are based on standard quantum mechanics and classical gravity. (paper)
Magnetic tension and gravitational collapse
Tsagas, Christos G
2006-01-01
The gravitational collapse of a magnetized medium is investigated by studying qualitatively the convergence of a timelike family of non-geodesic worldlines in the presence of a magnetic field. Focusing on the field's tension, we illustrate how the winding of the magnetic forcelines due to the fluid's rotation assists the collapse, while shear-like distortions in the distribution of the field's gradients resist contraction. We also show that the relativistic coupling between magnetism and geometry, together with the tension properties of the field, lead to a magneto-curvature stress that opposes the collapse. This tension stress grows stronger with increasing curvature distortion, which means that it could potentially dominate over the gravitational pull of the matter. If this happens, a converging family of non-geodesic worldlines can be prevented from focusing without violating the standard energy conditions
Topological quantization of gravitational fields
Patino, Leonardo; Quevedo, Hernando
2005-01-01
We introduce the method of topological quantization for gravitational fields in a systematic manner. First we show that any vacuum solution of Einstein's equations can be represented in a principal fiber bundle with a connection that takes values in the Lie algebra of the Lorentz group. This result is generalized to include the case of gauge matter fields in multiple principal fiber bundles. We present several examples of gravitational configurations that include a gravitomagnetic monopole in linearized gravity, the C-energy of cylindrically symmetric fields, the Reissner-Nordstroem and the Kerr-Newman black holes. As a result of the application of the topological quantization procedure, in all the analyzed examples we obtain conditions implying that the parameters entering the metric in each case satisfy certain discretization relationships
Forces in electromagnetic field and gravitational field
Weng, Zihua
2008-01-01
The force can be defined from the linear momentum in the gravitational field and electromagnetic field. But this definition can not cover the gradient of energy. In the paper, the force will be defined from the energy and torque in a new way, which involves the gravitational force, electromagnetic force, inertial force, gradient of energy, and some other new force terms etc. One of these new force terms can be used to explain why the solar wind varies velocity along the magnetic force line in...
Gravitational Waves and Time Domain Astronomy
Centrella, Joan; Nissanke, Samaya; Williams, Roy
2012-01-01
The gravitational wave window onto the universe will open in roughly five years, when Advanced LIGO and Virgo achieve the first detections of high frequency gravitational waves, most likely coming from compact binary mergers. Electromagnetic follow-up of these triggers, using radio, optical, and high energy telescopes, promises exciting opportunities in multi-messenger time domain astronomy. In the decade, space-based observations of low frequency gravitational waves from massive black hole mergers, and their electromagnetic counterparts, will open up further vistas for discovery. This two-part workshop featured brief presentations and stimulating discussions on the challenges and opportunities presented by gravitational wave astronomy. Highlights from the workshop, with the emphasis on strategies for electromagnetic follow-up, are presented in this report.
Experimental signatures of gravitational wave bursters
Dubath, Florian; Foffa, Stefano; Gasparini, Maria Alice; Maggiore, Michele; Sturani, Riccardo
2005-01-01
Gravitational wave bursters are sources which emit repeatedly bursts of gravitational waves, and have been recently suggested as potentially interesting candidates for gravitational wave (GW) detectors. Mechanisms that could give rise to a GW burster can be found for instance in highly magnetized neutron stars (the 'magnetars' which explain the phenomenon of soft gamma repeaters), in accreting neutron stars and in hybrid stars with a quark core. We point out that these sources have very distinctive experimental signatures. In particular, as already observed in the γ-ray bursts from soft gamma repeaters, the energy spectrum of the events is a power-law, dN∼E -γ dE with γ≅1.6, and they have a distribution of waiting times (the times between one outburst and the next) significantly different from the distribution of uncorrelated events. We discuss possible detection strategies that could be used to search for these events in existing gravitational wave detectors
Gravitational waves from rotating strained neutron stars
Jones, D I
2002-01-01
In this review we examine the dynamics and gravitational wave detectability of rotating strained neutron stars. The discussion is divided into two halves: triaxial stars and precessing stars. We summarize recent studies on how crustal strains and magnetic fields can sustain triaxiality, and suggest that Magnus forces connected with pinned superfluid vortices might contribute to deformation also. The conclusions that could be drawn following the successful gravitational wave detection of a triaxial star are discussed, and areas requiring further study identified. The latest ideas regarding free precession are then outlined, and the recent suggestion of Middleditch et al (Middleditch et al 2000 New Astronomy 5 243; 2000 Preprint astro-ph/0010044) that the remnant of SN1987A contains a freely precessing star, spinning down by gravitational wave energy loss, is examined critically. We describe what we would learn about neutron stars should the gravitational wave detectors prove this hypothesis to be correct
Fundamentals of the relativistic theory of gravitation
Logunov, A.A.; Mestvirishvili, M.A.
1986-01-01
An extended exposition of the relativistic theory of gravitation (RTG) proposed by Logunov, Vlasov, and Mestvirishvili is presented. The RTG was constructed uniquely on the basis of the relativity principle and the geometrization principle by regarding the gravitational field as a physical field in the spirit of Faraday and Maxwell possessing energy, momentum, and spins 2 and 0. In the theory, conservation laws for the energy, momentum, and angular momentum for the matter and gravitational field taken together are strictly satisfied. The theory explains all the existing gravitational experiments. When the evolution of the universe is analyzed, the theory leads to the conclusion that the universe is infinite and flat, and it is predicted to contain a large amount of hidden mass. This missing mass exceeds by almost 40 times the amount of matter currently observed in the universe. The RTG predicts that gravitational collapse, which for a comoving observer occurs after a finite proper time, does not lead to infinite compression of matter but is halted at a certain finite density of the collapsing body. Therefore, according to the RTG there cannot be any objects in nature in which the gravitational contraction of matter to infinite density occurs, i.e., there are no black holes
Reiter, G. F.; Senesi, R.; Mayers, J.
2010-01-01
The measured changes in the zero-point kinetic energy of the protons are entirely responsible for the binding energy of water molecules to A phase DNA at the concentration of 6 water molecules/base pair. The changes in kinetic energy can be expected to be a significant contribution to the energy balance in intracellular biological processes and the properties of nano-confined water. The shape of the momentum distribution in the dehydrated A phase is consistent with coherent delocalization of some of the protons in a double well potential, with a separation of the wells of 0.2 Angst .
Reiter, G F; Senesi, R; Mayers, J
2010-10-01
The measured changes in the zero-point kinetic energy of the protons are entirely responsible for the binding energy of water molecules to A phase DNA at the concentration of 6 water molecules/base pair. The changes in kinetic energy can be expected to be a significant contribution to the energy balance in intracellular biological processes and the properties of nano-confined water. The shape of the momentum distribution in the dehydrated A phase is consistent with coherent delocalization of some of the protons in a double well potential, with a separation of the wells of 0.2 Å.
Stjernschantz, E.M.; Marelius, J.; Medina, C.; Jacobsson, M.; Vermeulen, N.P.E.; Oostenbrink, C.
2006-01-01
An extensive evaluation of the linear interaction energy (LIE) method for the prediction of binding affinity of docked compounds has been performed, with an emphasis on its applicability in lead optimization. An automated setup is presented, which allows for the use of the method in an industrial
Subsite binding energies of an exo-polygalacturonase using isothermal titration calorimetry
Thermodynamic parameters for binding of a series of galacturonic acid oligomers to an exo-polygalacturonase, RPG16 from Rhizopus oryzae, were determined by isothermal titration calorimetry. Binding of oligomers varying in chain length from two to five galacturonic acid residues is an exothermic proc...
Huang, Y; Ackers, G K
1996-01-23
A strategy has been developed for quantitatively "translating" the distributions of cooperative free energy between different oxygenation analogs of hemoglobin (Hb). The method was used to resolve the cooperative free energies of all eight carbon monoxide binding intermediates. These parameters of the FeCOHb system were determined by thermodynamic transformation of corresponding free energies obtained previously for all species of the Co/FeCO system, i.e., where cobalt-substituted hemes comprise the unligated sites [Speros, P. C., et al. (1991) Biochemistry 30, 7254-7262]. Using hybridized combinations of normal and cobalt-substituted Hb, ligation analog systems Co/FeX (X = CO, CN) were constructed and experimentally quantified. Energetics of cobalt-induced structural perturbation were determined for all species of both the "mixed metal" Co/Fe system and also the ligated Co/FeCN system. It was found that major energetic perturbations of the Co/Fe hybrid species originate from a pure cobalt substitution effect on the alpha subunits. These perturbations are transduced to the beta subunit within the same dimeric half-tetramer, resulting in alteration of the free energies for binding at the nonsubstituted (Fe) sites. Using the linkage strategy developed in this study along with the determined energetics of these couplings, the experimental assembly free energies for the Co/FeCO species were transformed into cooperative free energies of the 10 Fe/FeCO species. The resulting values were found to distribute according to predictions of a symmetry rule mechanism proposed previously [Ackers, G. K., et al. (1992) Science 255, 54-63]. Their distribution is consistent with accurate CO binding data of normal Hb [Perrella, M., et al. (1990b) Biophys. Chem. 37, 211-223] and also with accurate O2 binding data obtained under the same conditions [Chu, A. H., et al. (1984) Biochemistry 23, 604-617].
Sapershtein, E.E.; Khodel', V.A.
1981-01-01
The problem of calculating the binding energy and self-consistent field of a nucleus in terms of the effective interaction of quasiparticles at the Fermi surface is solved. It is shown that for this one can go over from the system of N Fermi particles to a system of N interacting quasiparticles described by an effective quasiparticle Lagrangian L/sub q/. It is shown that the corresponding quasiparticle energy is equal to the ground-state energy of the system. The connection between the parameters of the effective Lagrangian and the constants of the quasiparticle interaction introduced in the theory of finite Fermi systems is established
Variational principle for a prototype Rastall theory of gravitation
Smalley, L.L.
1984-01-01
A prototype of Rastall's theory of gravity, in which the divergence of the energy-momentum tensor is proportional to the gradient of the scalar curvature, is shown to be derivable from a variational principle. Both the proportionality factor and the unrenormalized gravitational constant are found to be covariantly constant, but not necessarily constant. The prototype theory is, therefore, a gravitational theory with variable gravitational constant
Tevikyan, R.V.
1986-01-01
This paper presents equations that describe particles with spins s = 0, 1/2, 1 completely and which also describe 2s + 2 limiting fields as E → ∞. It is shown that the ordinary Hilbert-Einstein action for the gravitation field must be augmented by the action for the Bose vacuum field. This means that one must introduce in the gravitational equations a cosmological term proportional to the square of the strength of the Bose vacuum field. It is shown that the theory of gravitation describes three realities: matter, field, and vacuum field. A new form of matter--the vacuum field--is introduced into field theory
Gravitational radiation reaction
Tanaka, Takahiro
2006-01-01
We give a short personally-biased review on the recent progress in our understanding of gravitational radiation reaction acting on a point particle orbiting a black hole. The main motivation of this study is to obtain sufficiently precise gravitational waveforms from inspiraling binary compact starts with a large mass ratio. For this purpose, various new concepts and techniques have been developed to compute the orbital evolution taking into account the gravitational self-force. Combining these ideas with a few supplementary new ideas, we try to outline a path to our goal here. (author)
Guangxin Wang
2013-01-01
Full Text Available Using a variational method with two-parameter trial wave function and the effective mass approximation, the binding energy of a donor impurity in GaAs/AlxGa1−xAs cylindrical quantum ring (QR subjected to an external field is calculated. It is shown that the donor impurity binding energy is highly dependent on the QR structure parameters (radial thickness and height, impurity position, and external electric field. The binding energy increases inchmeal as the QR parameters (radial thickness and height decrease until a maximum value for a central impurity and then begins to drop quickly. The applied electric field can significantly modify the spread of electronic wave function in the QR and shift electronic wave function from the donor position and then leads to binding energy changes. In addition, results for the binding energies of a hydrogenic donor impurity as functions of the impurity position and applied electric field are also presented.
Shearfree cylindrical gravitational collapse
Di Prisco, A.; Herrera, L.; MacCallum, M. A. H.; Santos, N. O.
2009-01-01
We consider diagonal cylindrically symmetric metrics, with an interior representing a general nonrotating fluid with anisotropic pressures. An exterior vacuum Einstein-Rosen spacetime is matched to this using Darmois matching conditions. We show that the matching conditions can be explicitly solved for the boundary values of metric components and their derivatives, either for the interior or exterior. Specializing to shearfree interiors, a static exterior can only be matched to a static interior, and the evolution in the nonstatic case is found to be given in general by an elliptic function of time. For a collapsing shearfree isotropic fluid, only a Robertson-Walker dust interior is possible, and we show that all such cases were included in Cocke's discussion. For these metrics, Nolan and Nolan have shown that the matching breaks down before collapse is complete, and Tod and Mena have shown that the spacetime is not asymptotically flat in the sense of Berger, Chrusciel, and Moncrief. The issues about energy that then arise are revisited, and it is shown that the exterior is not in an intrinsic gravitational or superenergy radiative state at the boundary.
Gupta, R.C.; Pradhan, Anirudh; Gupta, Sushant
2012-01-01
Comparatively recent observations on Type-Ia supernovae and low density (Um = 0.3) measurement of matter including dark matter suggest that the present day universe consists mainly of repulsive-gravity type 'exotic matter' with negative-pressure often said 'dark energy' (Ux = O7). But the nature of dark energy is mysterious and its puzzling questions, such as why, how, where and when about the dark energy, are intriguing. In the present paper the authors attempt to answer these questions while making an effort to reveal the genesis of dark energy, and suggest that the cosmological nuclear binding energy liberated during primordial nucleo-synthesis remains trapped dormant for a long time and then is released free which manifests itself as dark energy in the universe. It is also explained why for dark energy the parameter w = -2/3. Noting that w = 1 for stiff matter and w = 1/3 for radiation; w = -2/3 is for dark energy because '- 1' is due to 'deficiency of stiff- nuclear-matter' and that this binding energy is ultimately released as 'radiation' contributing '+ 1/3', making w = -1+ 1/3 = -2/3. When dark energy is released free at Z = 80, w = -2/3. But as on present day at Z = 0 when radiation strength has diminished to ä ? 0, the parameter w = -1 + ä 1/3 = -1. This, thus almost solves the dark- energy mystery of negative pressure and repulsive-gravity. The proposed theory makes several estimates/predictions which agree reasonably well with the astrophysical constraints and observations. Though there are many candidate-theories, the proposed model of this paper presents an entirely new approach (cosmological nuclear energy) as a possible candidate for dark energy. The secret of acceleration of big-universe is hidden in the small-nucleus. (author)
Gravitational Waves and Neutrinos
Sturani, Riccardo
2018-01-01
We give an overview about the recent detection of gravitational waves by the Advanced LIGO first and second observing runs and by Advanced Virgo, with emphasis on the prospects for multi-messenger astronomy involving neutrinos detections.
CERN. Geneva
2016-01-01
In the past year, the LIGO-Virgo Collaboration announced the first secure detection of gravitational waves. This discovery heralds the beginning of gravitational wave astronomy: the use of gravitational waves as a tool for studying the dense and dynamical universe. In this talk, I will describe the full spectrum of gravitational waves, from Hubble-scale modes, through waves with periods of years, hours and milliseconds. I will describe the different techniques one uses to measure the waves in these bands, current and planned facilities for implementing these techniques, and the broad range of sources which produce the radiation. I will discuss what we might expect to learn as more events and sources are measured, and as this field matures into a standard part of the astronomical milieu.
Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; van Duin, Adri C. T.; Goddard, William A., III
2009-01-01
In this paper we assess the accuracy of the B3LYP, X3LYP, and newly developed M06-L, M06-2X, and M06 functionals to predict the binding energies of neutral and charged water clusters including (H_2O)_n, n = 2−8, 20), H_3O+(H_2O_)n, n = 1−6, and OH−(H_2O)_n, n = 1−6. We also compare the predicted energies of two ion hydration and neutralization reactions on the basis of the calculated binding energies. In all cases, we use as benchmarks calculated binding energies of water clusters extrapolate...
Listening music of gravitation
Anon.
2001-01-01
Achievements of precision experiments in Japan (TAMA project) and USA (LIGO Laboratory) in the field of registration of gravitation waves using interferometric gravitational wave detectors are described. Works of the GEO groups in Hannover (Germany) and Vigro (Italy) are noted. Interferometer operation in synchronization during 160 hours demonstrating viability of the technique and its reliability is recorded. Advances in the field of the data analysis with the aim of recording of cosmic signal from noise of the interferometer are noted [ru
Romero, Gustavo E.
2017-01-01
I discuss the recent claims made by Mario Bunge on the philosophical implications of the discovery of gravitational waves. I think that Bunge is right when he points out that the detection implies the materiality of spacetime, but I reject his identification of spacetime with the gravitational field. I show that Bunge's analysis of the spacetime inside a hollow sphere is defective, but this in no way affects his main claim.
Stavroulakis N.
2008-04-01
Full Text Available The equations of gravitation together with the equations of electromagnetism in terms of the General Theory of Relativity allow to conceive an interdependence between the gravitational field and the electromagnetic field. However the technical difficulties of the relevant problems have precluded from expressing clearly this interdependence. Even the simple problem related to the field generated by a charged spherical mass is not correctly solved. In the present paper we reexamine from the outset this problem and propose a new solution.
Magnetic field-dependent of binding energy in GaN/InGaN/GaN spherical QDQW nanoparticles
El Ghazi, Haddou; Jorio, Anouar; Zorkani, Izeddine
2013-01-01
Simultaneous study of magnetic field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN (core|well|shell) spherical quantum dot–quantum well (SQDQW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated within the framework of the effective-mass approximation and an infinite deep potential describing the quantum confinement effect. A Ritz variational approach is used taking into account of the electron-impurity correlation and the magnetic field effect in the trial wave-function. It appears that the binding energy depends strongly on the external magnetic field, the impurity's position and the structure radius. It has been found that: (i) the magnetic field effect is more marked in large layer than in thin layer and (ii) it is more pronounced in the spherical layer center than in its extremities
Huxtable, B.D.
1988-01-01
It is shown, for V in a particular class of smooth functions, that the total binding energy, E(Z), of Z noninteracting Fermions in the potential well Z 4/3 V(Z 1/3 X) obeys E(Z) = c TF (V)Z 7/3 + O(Z 5/3 ) as Z → ∞. Here c TF (V) is the coefficient predicted by Thomas-Fermi theory. This result is consistent with the conjectured Scott correction, which occurs at order Z 2 , to the total binding energy of an atomic number Z. This correction is thought to arise only because V(x)∼ - |x| -1 near x = 0 in the atomic problem, and so V is not a smooth function
The effect of including tensor forces in nucleon-nucleon interaction on three-nucleon binding energy
Osman, A.; Ramadan, S.
1986-01-01
Separable two-body interactions are used in considering the three-nucleon problem. The nucleon-nucleon potentials are taken to include attraction and repulsion as well as tensor forces. The separable approximation is used in order to investigate the effect of the tensor forces. The separable expansion is introduced in the three-nucleon problem, by which the Faddeev equations are reduced to a well-behaved set of coupled integral equations. Numerical calculations are carried out for the obtained integral equations using potential functions of the Yamaguchi, Gaussian, Takabin, Mongan and Reid forms. The present calculated values of the binding energies of the 3 H and 3 He nuclei are in good agreement with the experimental values. The effect of including the tensor forces in the nucleon-nucleon interactions is found to improve the three-nucleon binding energy by about 4.490% to 8.324%. 37 refs., 2 tabs. (author)
Eissa, E.A.; Ayad, M.; Gashier, F.A.B.
1984-01-01
Most of the binding energy semi-empirical terms without the deformation corrections used by P.A. Seeger are arranged in a multiple linear regression form. The stepwise regression procedure with 95% confidence levels for acceptance and rejection of variables is applied for seeking a model for calculating binding energies of even-even (E-E) nuclei through a significance testing of each basic term. Partial F-values are taken as estimates for the significance of each term. The residual standard deviation and the overall F-value are used for selecting the best linear regression model. (E-E) nuclei are taken into sets lying between two successive proton and neutron magic numbers. The present work is in favour of the magic number 126 followed by 164 for the neutrons and indecisive in supporting the recently predicted proton magic number 114 rather than the previous one, 126. (author)
Lowest excited-state impurity binding energy in InGaN/GaN parabolic QWW: magnetic field effect
Haddou El Ghazi; Anouar Jorio; Izeddine Zorkani
2013-01-01
In this paper, we have investigated the magnetic field effect on the lowest excited-state binding energy of hydrogenic shallow-donor impurity in wurtzite (In,Ga)N/GaN parabolic transversal-section quantum-well wire (PQWW) using the finite-difference method within the quasi-one-dimensional effective potential model. The calculations are performed within the framework of the effective mass approximation. A cylindrical QWW effective radius is taken into account to describe the lateral confinement strength. The numerical results show that: (i) the probability density is the largest on a circularity whose radius is the effective radius and (ii) the lowest excited-state binding energy is the largest when an impurity is located on this circularity while it starts to decrease as the impurity is away from the circularity. (author)
Fujiwara, Takeo; Nishino, Shinya; Yamamoto, Susumu; Suzuki, Takashi; Ikeda, Minoru; Ohtani, Yasuaki
2018-06-01
A novel tight-binding method is developed, based on the extended Hückel approximation and charge self-consistency, with referring the band structure and the total energy of the local density approximation of the density functional theory. The parameters are so adjusted by computer that the result reproduces the band structure and the total energy, and the algorithm for determining parameters is established. The set of determined parameters is applicable to a variety of crystalline compounds and change of lattice constants, and, in other words, it is transferable. Examples are demonstrated for Si crystals of several crystalline structures varying lattice constants. Since the set of parameters is transferable, the present tight-binding method may be applicable also to molecular dynamics simulations of large-scale systems and long-time dynamical processes.
Discriminating strange star mergers from neutron star mergers by gravitational-wave measurements
Bauswein, A.; Oechslin, R.; Janka, H.-T.
2010-01-01
We perform three-dimensional relativistic hydrodynamical simulations of the coalescence of strange stars and explore the possibility to decide on the strange matter hypothesis by means of gravitational-wave measurements. Self-binding of strange quark matter and the generally more compact stars yield features that clearly distinguish strange star from neutron star mergers, e.g. hampering tidal disruption during the plunge of quark stars. Furthermore, instead of forming dilute halo structures around the remnant as in the case of neutron star mergers, the coalescence of strange stars results in a differentially rotating hypermassive object with a sharp surface layer surrounded by a geometrically thin, clumpy high-density strange quark matter disk. We also investigate the importance of including nonzero temperature equations of state in neutron star and strange star merger simulations. In both cases we find a crucial sensitivity of the dynamics and outcome of the coalescence to thermal effects, e.g. the outer remnant structure and the delay time of the dense remnant core to black hole collapse depend on the inclusion of nonzero temperature effects. For comparing and classifying the gravitational-wave signals, we use a number of characteristic quantities like the maximum frequency during inspiral or the dominant frequency of oscillations of the postmerger remnant. In general, these frequencies are higher for strange star mergers. Only for particular choices of the equation of state the frequencies of neutron star and strange star mergers are similar. In such cases additional features of the gravitational-wave luminosity spectrum like the ratio of energy emitted during the inspiral phase to the energy radiated away in the postmerger stage may help to discriminate coalescence events of the different types. If such characteristic quantities could be extracted from gravitational-wave signals, for instance with the upcoming gravitational-wave detectors, a decision on the
Hakimifard, A.
2010-01-01
The effect of the donor impurity position and the form of confining potential on the binding energy and the photoionization cross-section if a semiconductor quantum well with Poschl-Teller potential is investigated. An analytical expression for the photoionization cross-section is obtained for the case when the polarization vector of light wave is directed along the direction of size quantization. It is shown that the photoionization cross-section has a threshold behavior
Stark effect-dependent of ground-state donor binding energy in InGaN/GaN parabolic QWW
El Ghazi, Haddou; Zorkani, Izeddine; Jorio, Anouar
2013-01-01
Using the finite-difference method within the quasi-one-dimensional effective potential model and effective mass approximation, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wires (PQWWs) subjected to external electric field is investigated. An effective radius of a cylindrical QWW describing the strength of the lateral confinement is introduced. The results show that (i) the position of the largest electron probability density in x–y plane is located at a point and it is pushed along the negative sense by the electric field directed along the positive sense, (ii) the ground-state binding energy is largest for the impurity located at this point and starts to decrease when the impurity is away from this point, (iii) the ground-state binding energy decreases with increase in the external electric field and effective radius, and (iv) the Stark-shift increases with the increase of the external electric field and the effective radius
Polarizability and binding energy of a shallow donor in spherical quantum dot-quantum well (QD-QW)
Rahmani, K.; Chrafih, Y.; M’Zred, S.; Janati, S.; Zorkani, I.; Jorio, A.; Mmadi, A.
2018-03-01
The polarizability and the binding energy is estimated for a shallow donor confined to move in inhomogeneous quantum dots (CdS/HgS/CdS). In this work, the Hass variational method within the effective mass approximation in used in the case of an infinitely deep well. The polarizability and the binding energy depend on the inner and the outer radius of the QDQW, also it depends strongly on the donor position. It’s found that the stark effect is more important when the impurity is located at the center of the (QDQW) and becomes less important when the donor moves toward the extremities of the spherical layer. When the electric field increases, the binding energy and the polarizability decreases. Its effects is more pronounced when the impurity is placed on the center of the spherical layer and decrease when the donor move toward extremities of this spherical layer. We have demonstrated the existence of a critical value {≤ft( {{{{R_1}} \\over {{R_2}}}} \\right)cri} which can be used to distinguish the tree dimension confinement from the spherical surface confinement and it’s may be important for the nanofabrication techniques.
Can the Sun shed light on neutrino gravitational interactions?
Halprin, A.; Leung, C.N.
1991-01-01
We have examined the effects of a large gravitational field on the phenomenon of neutrino oscillations as contemplated in the Mikheyev-Smirnov-Wolfenstein mechanism. We find that the Sun's gravitational field would amplify any small breakdown in the universality of the gravitational coupling by many orders of magnitude. A breakdown of only 1 part in 10 14 would still make the gravitational effect comparable to the conventional weak interaction. The differing energy dependences of the two level-crossing mechanisms can therefore be used as a very sensitive tool to test the conventional universality hypothesis
Mass loss due to gravitational waves with Λ > 0
Saw, Vee-Liem
2017-07-01
The theoretical basis for the energy carried away by gravitational waves that an isolated gravitating system emits was first formulated by Hermann Bondi during the ’60s. Recent findings from the observation of distant supernovae revealed that the rate of expansion of our universe is accelerating, which may be well explained by sticking a positive cosmological constant into the Einstein field equations for general relativity. By solving the Newman-Penrose equations (which are equivalent to the Einstein field equations), we generalize this notion of Bondi mass-energy and thereby provide a firm theoretical description of how an isolated gravitating system loses energy as it radiates gravitational waves, in a universe that expands at an accelerated rate. This is in line with the observational front of LIGO’s first announcement in February 2016 that gravitational waves from the merger of a binary black hole system have been detected.
Parametric resonance and cosmological gravitational waves
Sa, Paulo M.; Henriques, Alfredo B.
2008-01-01
We investigate the production of gravitational waves due to quantum fluctuations of the vacuum during the transition from the inflationary to the radiation-dominated eras of the universe, assuming this transition to be dominated by the phenomenon of parametric resonance. The energy spectrum of the gravitational waves is calculated using the method of continuous Bogoliubov coefficients, which avoids the problem of overproduction of gravitons at large frequencies. We found, on the sole basis of the mechanism of quantum fluctuations, that the resonance field leaves no explicit and distinctive imprint on the gravitational-wave energy spectrum, apart from an overall upward or downward translation. Therefore, the main features in the spectrum are due to the inflaton field, which leaves a characteristic imprint at frequencies of the order of MHz/GHz.
Parametric resonance and cosmological gravitational waves
Sá, Paulo M.; Henriques, Alfredo B.
2008-03-01
We investigate the production of gravitational waves due to quantum fluctuations of the vacuum during the transition from the inflationary to the radiation-dominated eras of the universe, assuming this transition to be dominated by the phenomenon of parametric resonance. The energy spectrum of the gravitational waves is calculated using the method of continuous Bogoliubov coefficients, which avoids the problem of overproduction of gravitons at large frequencies. We found, on the sole basis of the mechanism of quantum fluctuations, that the resonance field leaves no explicit and distinctive imprint on the gravitational-wave energy spectrum, apart from an overall upward or downward translation. Therefore, the main features in the spectrum are due to the inflaton field, which leaves a characteristic imprint at frequencies of the order of MHz/GHz.
The Scales of Gravitational Lensing
Francesco De Paolis
2016-03-01
Full Text Available After exactly a century since the formulation of the general theory of relativity, the phenomenon of gravitational lensing is still an extremely powerful method for investigating in astrophysics and cosmology. Indeed, it is adopted to study the distribution of the stellar component in the Milky Way, to study dark matter and dark energy on very large scales and even to discover exoplanets. Moreover, thanks to technological developments, it will allow the measure of the physical parameters (mass, angular momentum and electric charge of supermassive black holes in the center of ours and nearby galaxies.
General definition of gravitational tension
Harmark, T.; Obers, N.A.
2004-01-01
In this note we give a general definition of the gravitational tension in a given asymptotically translationally-invariant spatial direction of a space-time. The tension is defined via the extrinsic curvature in analogy with the Hawking-Horowitz definition of energy. We show the consistency with the ADM tension formulas for asymptotically-flat space-times, in particular for Kaluza-Klein black hole solutions. Moreover, we apply the general tension formula to near-extremal branes, constituting a check for non-asymptotically flat space-times. (author)
Primordial gravitational waves and cosmology.
Krauss, Lawrence M; Dodelson, Scott; Meyer, Stephan
2010-05-21
The observation of primordial gravitational waves could provide a new and unique window on the earliest moments in the history of the universe and on possible new physics at energies many orders of magnitude beyond those accessible at particle accelerators. Such waves might be detectable soon, in current or planned satellite experiments that will probe for characteristic imprints in the polarization of the cosmic microwave background, or later with direct space-based interferometers. A positive detection could provide definitive evidence for inflation in the early universe and would constrain new physics from the grand unification scale to the Planck scale.
Gravitational field of relativistic gyratons
Frolov, Valeri P [Theoretical Physics Institute, Department of Physics, University of Alberta, Edmonton, AB, T6G 2J1 (Canada)
2007-05-15
A gyraton is an object moving with the speed of light and having finite energy and internal angular momentum (spin). First we derive the gravitational field of a gyraton in the linear approximation. After this we study solutions of the vacuum Einstein equations for gyratons. We demonstrate that these solutions in 4 and higher dimensions reduce to two linear problems in a Euclidean space. A similar reduction is also valid for gyraton solutions of the Einstein-Maxwell gravity and in supergravity. Namely, we demonstrate that in the both cases the solutions in 4 and higher dimensions reduce to linear problems in a Euclidean space.
Radiatively-induced gravitational leptogenesis
J.I. McDonald
2015-12-01
Full Text Available We demonstrate how loop effects in gravitational backgrounds lead to a difference in the propagation of matter and antimatter, and show this is forbidden in flat space due to CPT and translation invariance. This mechanism, which is naturally present in beyond the standard model (BSM theories exhibiting C and CP violation, generates a curvature-dependent chemical potential for leptons in the low-energy effective Lagrangian, allowing a matter–antimatter asymmetry to be generated in thermodynamic equilibrium, below the BSM scale.
Hu, Min; Wang, Hailong; Gong, Qian; Wang, Shumin
2018-04-01
Within the framework of effective-mass envelope-function theory, the ground state binding energy of a hydrogenic donor impurity is calculated in the InGaAsP/InP concentric double quantum rings (CDQRs) using the plane wave method. The effects of geometry, impurity position, external electric field and alloy composition on binding energy are considered. It is shown that the peak value of the binding energy appears in two rings with large gap as the donor impurity moves along the radial direction. The binding energy reaches the peak value at the center of ring height when the donor impurity moves along the axial direction. The binding energy shows nonlinear variation with the increase of ring height. With the external electric field applied along the z-axis, the binding energy of the donor impurity located at zi ≥ 0 decreases while that located at zi < 0 increases. In addition, the binding energy decreases with increasing Ga composition, but increases with the increasing As composition.
Gravitational waves from cosmic bubble collisions
Kim, Dong-Hoon; Lee, Bum-Hoon; Lee, Wonwoo; Yang, Jongmann; Yeom, Dong-han
2015-01-01
Cosmic bubbles are nucleated through the quantum tunneling process. After nucleation they would expand and undergo collisions with each other. In this paper, we focus in particular on collisions of two equal-sized bubbles and compute gravitational waves emitted from the collisions. First, we study the mechanism of the collisions by means of a real scalar field and its quartic potential. Then, using this model, we compute gravitational waves from the collisions in a straightforward manner. In the quadrupole approximation, time-domain gravitational waveforms are directly obtained by integrating the energy-momentum tensors over the volume of the wave sources, where the energy-momentum tensors are expressed in terms of the scalar field, the local geometry and the potential. We present gravitational waveforms emitted during (i) the initial-to-intermediate stage of strong collisions and (ii) the final stage of weak collisions: the former is obtained numerically, in full General Relativity and the latter analytically, in the flat spacetime approximation. We gain qualitative insights into the time-domain gravitational waveforms from bubble collisions: during (i), the waveforms show the non-linearity of the collisions, characterized by a modulating frequency and cusp-like bumps, whereas during (ii), the waveforms exhibit the linearity of the collisions, featured by smooth monochromatic oscillations. (orig.)
Spherically symmetric radiation in gravitational collapse
Bridy, D.J.
1983-01-01
This paper investigates a previously neglected mode by which a star may lose energy in the late stages of gravitational collapse to the black hole state. A model consisting of a Schwarzschild exterior matched to a Friedman interior of collapsing pressureless dust is studied. The matter of the collapsing star is taken as the source of a massive vector boson field and a detailed boundary value problem is carried out. Vector mesons are strongly coupled to all nucleons and will be radiated by ordinary matter during the collapse. The time dependent coupling between interior and exterior modes matched across the moving boundary of the collapsing star and the presence of the gravitational fields and their gradients in the field equations may give rise to a parametric amplification mechanism and permit the gravitational field to pump energy into the boson field, greatly enhancing the amount of boson radiation. The significance of a radiative mechanism driven by collapse is that it can react back upon the collapsing source and deprive it of some of the very mass that drives the collapse via its self gravitation. If the mass loss is great enough, this may provide a mechanism to slow or even halt gravitational collapse in some cases
A modified Friedmann equation for a system with varying gravitational mass
Gorkavyi, Nick; Vasilkov, Alexander
2018-05-01
The Laser Interferometer Gravitational-Wave Observatory (LIGO) detection of gravitational waves that take away 5 per cent of the total mass of two merging black holes points out on the importance of considering varying gravitational mass of a system. Using an assumption that the energy-momentum pseudo-tensor of gravitational waves is not considered as a source of gravitational field, we analyse a perturbation of the Friedmann-Robertson-Walker metric caused by the varying gravitational mass of a system. This perturbation leads to a modified Friedmann equation that contains a term similar to the `cosmological constant'. Theoretical estimates of the effective cosmological constant quantitatively corresponds to observed cosmological acceleration.
Binding energy and dephasing of biexcitons in In0.18Ga0.82As/GaAs single quantum wells
Borri, Paola; Langbein, Wolfgang Werner; Hvam, Jørn Märcher
1999-01-01
Biexciton binding energies and biexciton dephasing in In0.18Ga0.82As/GaAs single quantum wells have been measured by time-integrated and spectrally resolved four-wave mixing. The biexciton binding energy increases from 1.5 to 2.6 meV for well widths increasing from 1 to 4 nm. The ratio between...... exciton and biexciton binding energy changes from 0.23 to 0.3 with increasing inhomogeneous broadening, corresponding to increasing well width. From the temperature dependence of the exciton and biexciton four-wave mixing signal decay, we have deduced the acoustic-phonon scattering of the exciton...
Karpov, V. Ya.; Shpatakovskaya, G. V.
2017-03-01
An expression for the binding energies of electrons in the ground state of an atom is derived on the basis of the Bohr-Sommerfeld quantization rule within the Thomas-Fermi model. The validity of this relation for all elements from neon to uranium is tested within a more perfect quantum-mechanical model with and without the inclusion of relativistic effects, as well as with experimental binding energies. As a result, the ordering of electronic levels in filled atomic shells is established, manifested in an approximate atomic-number similarity. It is proposed to use this scaling property to analytically estimate the binding energies of electrons in an arbitrary atom.
Karpov, V. Ya. [Bruk Institute of Electronic Control Machines (Russian Federation); Shpatakovskaya, G. V., E-mail: shpagalya@yandex.ru [Russian Academy of Sciences, Keldysh Institute of Applied Mathematics (Russian Federation)
2017-03-15
An expression for the binding energies of electrons in the ground state of an atom is derived on the basis of the Bohr–Sommerfeld quantization rule within the Thomas–Fermi model. The validity of this relation for all elements from neon to uranium is tested within a more perfect quantum-mechanical model with and without the inclusion of relativistic effects, as well as with experimental binding energies. As a result, the ordering of electronic levels in filled atomic shells is established, manifested in an approximate atomic-number similarity. It is proposed to use this scaling property to analytically estimate the binding energies of electrons in an arbitrary atom.
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR.
Westermaier, Yvonne; Ruiz-Carmona, Sergio; Theret, Isabelle; Perron-Sierra, Françoise; Poissonnet, Guillaume; Dacquet, Catherine; Boutin, Jean A; Ducrot, Pierre; Barril, Xavier
2017-08-01
The knowledge of the free energy of binding of small molecules to a macromolecular target is crucial in drug design as is the ability to predict the functional consequences of binding. We highlight how a molecular dynamics (MD)-based approach can be used to predict the free energy of small molecules, and to provide priorities for the synthesis and the validation via in vitro tests. Here, we study the dynamics and energetics of the nuclear receptor REV-ERBα with its co-repressor NCoR and 35 novel agonists. Our in silico approach combines molecular docking, molecular dynamics (MD), solvent-accessible surface area (SASA) and molecular mechanics poisson boltzmann surface area (MMPBSA) calculations. While docking yielded initial hints on the binding modes, their stability was assessed by MD. The SASA calculations revealed that the presence of the ligand led to a higher exposure of hydrophobic REV-ERB residues for NCoR recruitment. MMPBSA was very successful in ranking ligands by potency in a retrospective and prospective manner. Particularly, the prospective MMPBSA ranking-based validations for four compounds, three predicted to be active and one weakly active, were confirmed experimentally.
Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge
Tofoleanu, Florentina; Pickard, Frank C.; König, Gerhard; Huang, Jing; Damjanović, Ana; Baek, Minkyung; Seok, Chaok; Brooks, Bernard R.
2016-01-01
Herein, we report the absolute binding free energy calculations of CBClip complexes in the SAMPL5 blind challenge. Initial conformations of CBClip complexes were obtained using docking and molecular dynamics simulations. Free energy calculations were performed using thermodynamic integration (TI) with soft-core potentials and Bennett’s acceptance ratio (BAR) method based on a serial insertion scheme. We compared the results obtained with TI simulations with soft-core potentials and Hamiltonian replica exchange simulations with the serial insertion method combined with the BAR method. The results show that the difference between the two methods can be mainly attributed to the van der Waals free energies, suggesting that either the simulations used for TI or the simulations used for BAR, or both are not fully converged and the two sets of simulations may have sampled difference phase space regions. The penalty scores of force field parameters of the 10 guest molecules provided by CHARMM Generalized Force Field can be an indicator of the accuracy of binding free energy calculations. Among our submissions, the combination of docking and TI performed best, which yielded the root mean square deviation of 2.94 kcal/mol and an average unsigned error of 3.41 kcal/mol for the ten guest molecules. These values were best overall among all participants. However, our submissions had little correlation with experiments. PMID:27677749
Bo, Maolin; Huang, Yongli; Zhang, Ting [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); Wang, Yan, E-mail: ywang8@hnust.edu.cn, E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Zhang, Xi [School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Li, Can [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China); Sun, Chang Q., E-mail: ywang8@hnust.edu.cn, E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China)
2014-04-14
Consistency between x-ray photoelectron spectroscopy measurements and density-function theory calculations confirms our bond order-length-strength notation-incorporated tight-binding theory predictions on the quantum entrapment of Si solid skin and atomic clusters. It has been revealed that bond-order deficiency shortens and strengthens the Si-Si bond, which results in the local densification and quantum entrapment of the core and valence electrons. Unifying Si clusters and Si(001) and (111) skins, this mechanism has led to quantification of the 2p binding energy of 96.089 eV for an isolated Si atom, and their bulk shifts of 2.461 eV. Findings evidence the significance of atomic undercoordination that is of great importance to device performance.
Cosmological applications of strong gravitational lensing
Paraficz, Danuta
value of the energy density of the two above components, together with measuring the Hubble constant that determines the age of the Universe, is a major goal of modern astrophysics. An interesting method for estimating these parameters is strong gravitational lensing of quasars (QSOs). As shown...
Gravitational waves and antennas
CERN. Geneva
2003-01-01
Gravitational waves and their detection represent today a hot topic, which promises to play a central role in astrophysics, cosmology and theoretical physics. Technological developments have enabled the construction of such sensitive detectors that the detection of gravitational radiation and the start of a new astronomy could become a reality during the next few years. This is expected to bring a revolution in our knowledge of the universe by allowing the observation of hiterto unseen phenomena such as coalescence of compact objects (neutron stars and black holes) fall of stars into supermassive black holes, stellar core collapses, big bang relics and the new and unexpected. In these lectures I give a brief overview of this challenging field of modern physics. Topics : Basic properties of gravitational radiation. Astrophysical sources. Principle of operation of detectors. Interferometers (both ground based and space-based), bars and spheres. Present status of the experiments, their recent results and their f...
Ohanian, Hans C
2013-01-01
The third edition of this classic textbook is a quantitative introduction for advanced undergraduates and graduate students. It gently guides students from Newton's gravitational theory to special relativity, and then to the relativistic theory of gravitation. General relativity is approached from several perspectives: as a theory constructed by analogy with Maxwell's electrodynamics, as a relativistic generalization of Newton's theory, and as a theory of curved spacetime. The authors provide a concise overview of the important concepts and formulas, coupled with the experimental results underpinning the latest research in the field. Numerous exercises in Newtonian gravitational theory and Maxwell's equations help students master essential concepts for advanced work in general relativity, while detailed spacetime diagrams encourage them to think in terms of four-dimensional geometry. Featuring comprehensive reviews of recent experimental and observational data, the text concludes with chapters on cosmology an...
Fedosin, Sergey G.
2018-01-01
For the relativistic uniform system with an invariant mass density the exact expressions are determined for the potentials and strengths of the gravitational field, the energy of particles and fields. It is shown that, as in the classical case for bodies with a constant mass density, in the system with a zero vector potential of the gravitational field, the energy of the particles, associated with the scalar field potential, is twice as large in the absolute value as the energy defined by the...
Neutron stars, magnetic fields, and gravitational waves
Lamb, F.K.
2001-01-01
The r-modes of rapidly spinning young neutron stars have recently attracted attention as a promising source of detectable gravitational radiation. These neutron stars are expected to have magnetic fields ∼ 10 12 G. The r-mode velocity perturbation causes differential motion of the fluid in the star; this is a kinematic effect. In addition, the radiation-reaction associated with emission of gravitational radiation by r-waves drives additional differential fluid motions; this is a dynamic effect. These differential fluid motions distort the magnetic fields of neutron stars and may therefore play an important role in determining the structure of neutron star magnetic fields. If the stellar field is ∼ 10 16 (Ω/Ω B ) G or stronger, the usual r-modes are no longer normal modes of the star; here Ω and Ω B are the angular velocities of the star and at which mass shedding occurs. Much weaker magnetic fields can prevent gravitational radiation from amplifying the r-modes or damp existing r-mode oscillations on a relatively short timescale by extracting energy from the modes faster than gravitational wave emission can pump energy into them. The onset of proton superconductivity in the cores of newly formed magnetic neutron stars typically increases the effect on the r-modes of the magnetic field in the core by many orders of magnitude. Once the core has become superconducting, magnetic fields of the order of 10 12 G or greater are usually sufficient to damp r-modes that have been excited by emission of gravitational radiation and to suppress any further emission. A rapid drop in the strength of r-mode gravitational radiation from young neutron stars may therefore signal the onset of superconductivity in the core and provide a lower bound on the strength of the magnetic field there. Hence, measurements of r-mode gravitational waves from newly formed neutron stars may provide valuable diagnostic information about magnetic field strengths, cooling processes, and the
Gravity the quest for gravitational wave
Binétruy, Pierre
2018-01-01
What force do the Big Bang, the expansion of the Universe, dark matter and dark energy, black holes, and gravitational waves all have in common? This book uncovers gravity as a key to understanding these fascinating phenomena that have so captivated public interest in recent years. Readers will discover the latest findings on how this familiar force in our everyday lives powers the most colossal changes in the Universe. Written by the widely recognized French public scientist and leading astrophysicist Pierre Binetruy, the book also explains the recent experimental confirmation of the existence of gravitational waves.
Leading gravitational corrections and a unified universe
Codello, Alessandro; Jain, Rajeev Kumar
2016-01-01
Leading order gravitational corrections to the Einstein-Hilbert action can lead to a consistent picture of the universe by unifying the epochs of inflation and dark energy in a single framework. While the leading local correction induces an inflationary phase in the early universe, the leading...... nonlocal term leads to an accelerated expansion of the universe at the present epoch. We argue that both the leading UV and IR terms can be obtained within the framework of a covariant effective field theory of gravity. The perturbative gravitational corrections therefore provide a fundamental basis...
Gravity's shadow the search for gravitational waves
Collins, Harry
2004-01-01
According to the theory of relativity, we are constantly bathed in gravitational radiation. When stars explode or collide, a portion of their mass becomes energy that disturbs the very fabric of the space-time continuum like ripples in a pond. But proving the existence of these waves has been difficult; the cosmic shudders are so weak that only the most sensitive instruments can be expected to observe them directly. Fifteen times during the last thirty years scientists have claimed to have detected gravitational waves, but so far none of those claims have survived the scrutiny of the scie
Gravitational waves from self-ordering scalar fields
Fenu, Elisa; Durrer, Ruth; Figueroa, Daniel G.; García-Bellido, Juan
2009-01-01
Gravitational waves were copiously produced in the early Universe whenever the processes taking place were sufficiently violent. The spectra of several of these gravitational wave backgrounds on subhorizon scales have been extensively studied in the literature. In this paper we analyze the shape and amplitude of the gravitational wave spectrum on scales which are superhorizon at the time of production. Such gravitational waves are expected from the self ordering of randomly oriented scalar fields which can be present during a thermal phase transition or during preheating after hybrid inflation. We find that, if the gravitational wave source acts only during a small fraction of the Hubble time, the gravitational wave spectrum at frequencies lower than the expansion rate at the time of production behaves as Ω GW (f) ∝ f 3 with an amplitude much too small to be observable by gravitational wave observatories like LIGO, LISA or BBO. On the other hand, if the source is active for a much longer time, until a given mode which is initially superhorizon (kη * 1, we find that the gravitational wave energy density is frequency independent, i.e. scale invariant. Moreover, its amplitude for a GUT scale scenario turns out to be within the range and sensitivity of BBO and marginally detectable by LIGO and LISA. This new gravitational wave background can compete with the one generated during inflation, and distinguishing both may require extra information
Supersymmetry and gravitational duality
Argurio, Riccardo; Dehouck, Francois; Houart, Laurent
2009-01-01
We study how the supersymmetry algebra copes with gravitational duality. As a playground, we consider a charged Taub-Newman-Unti-Tamburino(NUT) solution of D=4, N=2 supergravity. We find explicitly its Killing spinors, and the projection they obey provides evidence that the dual magnetic momenta necessarily have to appear in the supersymmetry algebra. The existence of such a modification is further supported using an approach based on the Nester form. In the process, we find new expressions for the dual magnetic momenta, including the NUT charge. The same expressions are then rederived using gravitational duality.
Wang, Qiantao; Edupuganti, Ramakrishna; Tavares, Clint D J; Dalby, Kevin N; Ren, Pengyu
2015-01-01
A-484954 is a known eEF2K inhibitor with submicromolar IC50 potency. However, the binding mechanism and the crystal structure of the kinase remains unknown. Here, we employ a homology eEF2K model, docking and alchemical free energy simulations to probe the binding mechanism of eEF2K, and in turn, guide the optimization of potential lead compounds. The inhibitor was docked into the ATP-binding site of a homology model first. Three different binding poses, hypothesis 1, 2, and 3, were obtained and subsequently applied to molecular dynamics (MD) based alchemical free energy simulations. The calculated relative binding free energy of the analogs of A-484954 using the binding pose of hypothesis 1 show a good correlation with the experimental IC50 values, yielding an r (2) coefficient of 0.96 after removing an outlier (compound 5). Calculations using another two poses show little correlation with experimental data, (r (2) of less than 0.5 with or without removing any outliers). Based on hypothesis 1, the calculated relative free energy suggests that bigger cyclic groups, at R1 e.g., cyclobutyl and cyclopentyl promote more favorable binding than smaller groups, such as cyclopropyl and hydrogen. Moreover, this study also demonstrates the ability of the alchemical free energy approach in combination with docking and homology modeling to prioritize compound synthesis. This can be an effective means of facilitating structure-based drug design when crystal structures are not available.
M. S. Shahul Hameed
2016-03-01
Full Text Available E. coli thioredoxin has been regarded as a hub protein as it interacts with, and regulates, numerous target proteins involved in a wide variety of cellular processes. Thioredoxin can form complexes with a variety of target proteins with a wide range of affinity, using a consensus binding surface. In this study an attempt to deduce the molecular basis for the observed multispecificity of E. coli thioredoxin has been made. In this manuscript it has been shown that structural plasticity, adaptable and exposed hydrophobic binding surface, surface electrostatics, closely clustered multiple hot spot residues and conformational changes brought about by the redox status of the protein have been shown to account for the observed multispecificity and molecular recognition of thioredoxin. Dynamical differences between the two redox forms of the enzyme have also been studied to account for their differing interactions with some target proteins.
Tangarife, E.; Duque, C.A.
2010-01-01
This work is concerned with the theoretical study of the combined effects of applied electric field and hydrostatic pressure on the binding energy and impurity polarizability of a donor impurity in laterally coupled double InAs/GaAs quantum-well wires. calculations have been made in the effective mass and parabolic band approximations and using a variational method. The results are reported for different configurations of wire and barriers widths, impurity position, and electric field and hydrostatic pressure strengths. Our results show that for symmetrical structures the binding energy is an even function of the impurity position along the growth direction of the structure. Also, we found that for hydrostatic pressure strength up to 38 kbar, the binding energy increases linearly with hydrostatic pressure, while for larger values of hydrostatic pressure the binding energy has a nonlinear behavior. Finally, we found that the hydrostatic pressure can increase the coupling between the two parallel quantum well wires.
Generalization of Einstein's gravitational field equations
Moulin, Frédéric
2017-12-01
The Riemann tensor is the cornerstone of general relativity, but as is well known it does not appear explicitly in Einstein's equation of gravitation. This suggests that the latter may not be the most general equation. We propose here for the first time, following a rigorous mathematical treatment based on the variational principle, that there exists a generalized 4-index gravitational field equation containing the Riemann curvature tensor linearly, and thus the Weyl tensor as well. We show that this equation, written in n dimensions, contains the energy-momentum tensor for matter and that of the gravitational field itself. This new 4-index equation remains completely within the framework of general relativity and emerges as a natural generalization of the familiar 2-index Einstein equation. Due to the presence of the Weyl tensor, we show that this equation contains much more information, which fully justifies the use of a fourth-order theory.
Narayan, Monishka Rita; Singh, Jai
2012-01-01
The influence of binding energy and diffusion length on the dissociation of excitons in organic solids is studied. The binding energy and excitonic Bohr radius of singlet and triplet excitons are calculated and compared using the dissociation energy of 0.3 eV, which is provided by the lowest unoccupied molecular orbital offset in heterojunction organic solar cells. A relation between the diffusion coefficient and diffusion length of singlet and triplet excitons is derived using the Foerster and Dexter transfer processes and are plotted as a function of the donor-acceptor separation. The diffusion length reduces nearly to a zero if the distance between donor and acceptor is increased to more than 1.5 nm. It is found that the donor-acceptor separation needs to be ≤ 1.5 nm for easy dissociation on singlet excitons leading to better conversion efficiency in heterojunction organic solar cells. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Narayan, Monishka Rita [Centre for Renewable Energy and Low Emission Technology, Charles Darwin University, Darwin, NT 0909 (Australia); Singh, Jai [School of Engineering and IT, Charles Darwin University, Darwin, NT 0909 (Australia)
2012-12-15
The influence of binding energy and diffusion length on the dissociation of excitons in organic solids is studied. The binding energy and excitonic Bohr radius of singlet and triplet excitons are calculated and compared using the dissociation energy of 0.3 eV, which is provided by the lowest unoccupied molecular orbital offset in heterojunction organic solar cells. A relation between the diffusion coefficient and diffusion length of singlet and triplet excitons is derived using the Foerster and Dexter transfer processes and are plotted as a function of the donor-acceptor separation. The diffusion length reduces nearly to a zero if the distance between donor and acceptor is increased to more than 1.5 nm. It is found that the donor-acceptor separation needs to be {<=} 1.5 nm for easy dissociation on singlet excitons leading to better conversion efficiency in heterojunction organic solar cells. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Einstein-Rosen gravitational waves
Astefanoaei, Iordana; Maftei, Gh.
2001-01-01
In this paper we analyse the behaviour of the gravitational waves in the approximation of the far matter fields, considering the indirect interaction between the matter sources and the gravitational field, in a cosmological model based on the Einstein-Rosen solution, Because the properties of the gravitational waves obtained as the solutions of Einstein fields equations (the gravitational field equations) are most obvious in the weak gravitational fields we consider here, the gravitational field in the linear approximation. Using the Newman-Penrose formalism, we calculate in the null-tetradic base (e a ), the spin coefficients, the directional derivates and the tetradic components of Ricci and Weyl tensors. From the Einstein field equations we obtained the solution for b(z, t) what described the behaviour of gravitational wave in Einstein-Rosen Universe and in the particular case, when t → ∞, p(z, t) leads us to the primordial gravitational waves in the Einstein-Rosen Universe. (authors)
Gravitational Waves: The Evidence Mounts
Wick, Gerald L.
1970-01-01
Reviews the work of Weber and his colleagues in their attempts at detecting extraterrestial gravitational waves. Coincidence events recorded by special detectors provide the evidence for the existence of gravitational waves. Bibliography. (LC)
Grange, P.; Lejeune, A.
1979-01-01
Two, three- and four-body contributions to the binding energy of nuclear matter are evaluated in the framework of the Bethe-Brueckner expansion. Special attention is devoted to the choice of the auxillary single particle field and to the potential diagrams at the level of three- and four-hole lines present when such a field is different from zero. Two nucleon-nucleon interactions are used: a model interaction V 1 and the Reid soft-core interaction. For V 1 our results are compared with those obtained from variational calculations; this comparison supports the reliability of the perturbative expansion. (Auth.)
Burke, J.F.; Archer, C.M.; Wei Chiu, K.; Latham, I.A.; Egdell, R.G.
1991-01-01
Core electron binding energies in a series of 99m Tc complexes have been studied by internal conversion electron spectroscopy (ICES) in a conventional x-ray photoelectron spectrometer. In both 3d and 3p regions, a chemical shift of about 1 eV is observed per unit increase in oxidation state. The role of ICES in characterizing radiopharmaceutical agents is illustrated with studies of some novel 99m Tc-phosphine complexes that have been developed for myocardial perfusion imaging. (author)
Riniker, Sereina; Christ, Clara D; Hansen, Halvor S; Hünenberger, Philippe H; Oostenbrink, Chris; Steiner, Denise; van Gunsteren, Wilfred F
2011-11-24
The calculation of the relative free energies of ligand-protein binding, of solvation for different compounds, and of different conformational states of a polypeptide is of considerable interest in the design or selection of potential enzyme inhibitors. Since such processes in aqueous solution generally comprise energetic and entropic contributions from many molecular configurations, adequate sampling of the relevant parts of configurational space is required and can be achieved through molecular dynamics simulations. Various techniques to obtain converged ensemble averages and their implementation in the GROMOS software for biomolecular simulation are discussed, and examples of their application to biomolecules in aqueous solution are given. © 2011 American Chemical Society
Löytynoja, T; Niskanen, J; Jänkälä, K; Vahtras, O; Rinkevicius, Z; Ågren, H
2014-11-20
Using ethanol-water solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solute-solvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics model-electrostatic, polarization, and van der Waals-with atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments.
Tangarife, E.; Duque, C.A.
2011-01-01
This work is concerned with the theoretical study of the combined effects of applied electric field and hydrostatic pressure on the binding energy and impurity polarizability of a donor impurity in laterally coupled double InAs/GaAs quantum-well wires. Calculations have been made in the effective mass and parabolic band approximations and using a variational method. The results are reported for different configurations of wire and barriers widths, impurity position, and electric field and hydrostatic pressure strengths. Our results show that for symmetrical structures the binding energy is an even function of the impurity position along the growth direction of the structure. Also, we found that for hydrostatic pressure strength up to 38 kbar, the binding energy increases linearly with hydrostatic pressure, while for larger values of hydrostatic pressure the binding energy has a non-linear behavior. Finally, we found that the hydrostatic pressure can increase the coupling between the two parallel quantum-well wires. -- Research highlights: → Binding energy for donor impurity in coupled wires strongly depends on the confinement potential. → Polarizability for donor impurity in coupled wires strongly depends on the confinement potential. → Binding energy strongly depends on the direction of the applied electric field. → Polarizability strongly depends on the direction of the applied electric field. → The coupling between the two parallel wires increases with the hydrostatic pressure.
Gravitation radiation observations
Glass, E. N.
2017-01-01
The notion of gravitational radiation begins with electromagnetic radiation. In 1887 Heinrich Hertz, working in one room, generated and received electromagnetic radiation. Maxwell's equations describe the electromagnetic field. The quanta of electromagnetic radiation are spin 1 photons. They are fundamental to atomic physics and quantum electrodynamics.
Alternative equations of gravitation
Pinto Neto, N.
1983-01-01
It is shown, trough a new formalism, that the quantum fluctuation effects of the gravitational field in Einstein's equations are analogs to the effects of a continuum medium in Maxwell's Electrodynamics. Following, a real example of the applications of these equations is studied. Qunatum fluctuations effects as perturbation sources in Minkowski and Friedmann Universes are examined. (L.C.) [pt
Keywords. General relativity; gravitational waves; astrophysics; interferometry. Author Affiliations. P Ajith1 K G Arun2. LIGO Laboratory and Theoretical Astrophysics California Institute of Technology MS 18-34, Pasadena CA 91125, USA. Chennai Mathematical Institute Plot H1, SIPCOT IT Park Siruseri, Padur Post Chennai ...
Kikkawa, Keiji; Nakanishi, Noboru; Nariai, Hidekazu
1983-01-01
These proceedings contain the articles presented at the named symposium. They deal with geometrical aspects of gauge theory and gravitation, special problems in gauge theories, quantum field theory in curved space-time, quantum gravity, supersymmetry including supergravity, and grand unification. See hints under the relevant topics. (HSI)
Effects of mutants in bHLH region on structure stability and protein-DNA binding energy in DECs.
Kong, Yi; Wang, Zhen; Jia, Yanfei; Li, Ping; Hao, Shuhua; Wang, Yunshan
2017-07-01
The human DEC subfamily contains two highly conserved members belonging to basic helix-loop-helix (bHLH) transcription factors. This conserved family is spread widely among various species with the function of regulating various crucial molecular signaling pathways. Due to the significance of DECs for important biological processes, their relationship with diseases and the lack of experimentally proven structures, we have implemented a comparative modeling for the bHLH region of DECs as homodimers with themselves and heterodimers with HES-1. Three mutants with predicted roles in reducing intramolecular binding (H57A, R65A, and LL7879AA in DEC1 and LL7071AA in DEC2) were investigated on DEC monomers. Molecular dynamics (MD) simulations were also employed to evaluate the behavior of the mutant molecules in aqueous solution. The monomer was divided into subregions for accurate investigation. The fluctuation in the basic region of mutants was higher than that of wild-type molecules. The binding energy value between protein and DNA obviously increased in the homodimer harboring R65A mutants, which led to more unstable status between protein and DNA. Thus, the mutant R65A interfered DNA-binding affinity. A study on the spatial structures of wild-type and mutant DECs may facilitate functional prediction for mutation effects and dynamic behavior under various conditions and may ultimately help in targeted drug design.
Banik, Sindrila Dutta; Nordblad, Mathias; Woodley, John
2016-01-01
in an inhibitory effect which is also confirmed by the binding free energies for the solvent and substrate molecules estimated from the simulations. Consequently, the catalytic activity of CALB decreases in polar solvents. This effect is significant, and CALB is over 10 orders of magnitude more active in nonpolar...... of the enzyme may be ascribed to binding of solvent molecules to the enzyme active site region and the solvation energy of substrate molecules in the different solvents. Polar solvent molecules interact strongly with CALB and compete with the substrate to bind to the active site region, resulting...
Gravitational collapse of a cylindrical null shell in vacuum
S. Khakshournia
2008-03-01
Full Text Available Barrabès-Israel null shell formalism is used to study the gravitational collapse of a thin cylindrical null shell in vacuum. In general the lightlike matter shell whose history coincides with a null hypersurface is characterized by a surface energy density. In addition, a gravitational impulsive wave is present on this null hypersurface whose generators admit both the shear and expansion. In the case of imposing the cylindrical flatness the surface energy-momentum tensor of the matter shell on the null hypersurface vanishes and the null hyper- surface is just the history of the gravitational wave .
Luigi Capoferri
Full Text Available Prediction of human Cytochrome P450 (CYP binding affinities of small ligands, i.e., substrates and inhibitors, represents an important task for predicting drug-drug interactions. A quantitative assessment of the ligand binding affinity towards different CYPs can provide an estimate of inhibitory activity or an indication of isoforms prone to interact with the substrate of inhibitors. However, the accuracy of global quantitative models for CYP substrate binding or inhibition based on traditional molecular descriptors can be limited, because of the lack of information on the structure and flexibility of the catalytic site of CYPs. Here we describe the application of a method that combines protein-ligand docking, Molecular Dynamics (MD simulations and Linear Interaction Energy (LIE theory, to allow for quantitative CYP affinity prediction. Using this combined approach, a LIE model for human CYP 1A2 was developed and evaluated, based on a structurally diverse dataset for which the estimated experimental uncertainty was 3.3 kJ mol-1. For the computed CYP 1A2 binding affinities, the model showed a root mean square error (RMSE of 4.1 kJ mol-1 and a standard error in prediction (SDEP in cross-validation of 4.3 kJ mol-1. A novel approach that includes information on both structural ligand description and protein-ligand interaction was developed for estimating the reliability of predictions, and was able to identify compounds from an external test set with a SDEP for the predicted affinities of 4.6 kJ mol-1 (corresponding to 0.8 pKi units.